[2-[(2s,4s)-4-[(2r,4s,5s,6s)-4-(2,3-dihydropyrrol-1-yl)-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1h-tetracen-2-yl]-2-oxoethyl] 5-[[(5r)-6-[[(2s)-1-[[(2s)-1-[(2s)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-[[(2s)-2-[[(2s)-3-hydroxy-2-[[(2s)-2-[[(2s)-3-(1h-imidazol-5-yl)-2-[[(2s)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1h-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-oxohexyl]amino]-5-oxopentanoate (CHEM360317)
| Record Information | |||||||||
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| Version | 1.0 | ||||||||
| Creation Date | 2026-09-01 14:27:24 UTC | ||||||||
| Update Date | 2026-09-01 14:27:24 UTC | ||||||||
| Accession Number | CHEM360317 | ||||||||
| Identification | |||||||||
| Common Name | [2-[(2s,4s)-4-[(2r,4s,5s,6s)-4-(2,3-dihydropyrrol-1-yl)-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1h-tetracen-2-yl]-2-oxoethyl] 5-[[(5r)-6-[[(2s)-1-[[(2s)-1-[(2s)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-[[(2s)-2-[[(2s)-3-hydroxy-2-[[(2s)-2-[[(2s)-3-(1h-imidazol-5-yl)-2-[[(2s)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1h-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-oxohexyl]amino]-5-oxopentanoate | ||||||||
| Class | Small Molecule | ||||||||
| Description | [2-[(2s,4s)-4-[(2r,4s,5s,6s)-4-(2,3-dihydropyrrol-1-yl)-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1h-tetracen-2-yl]-2-oxoethyl] 5-[[(5r)-6-[[(2s)-1-[[(2s)-1-[(2s)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-[[(2s)-2-[[(2s)-3-hydroxy-2-[[(2s)-2-[[(2s)-3-(1h-imidazol-5-yl)-2-[[(2s)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1h-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-oxohexyl]amino]-5-oxopentanoate has the chemical formula C95H121N19O26. With an average molecular weight of 1,945 g/mol, [2-[(2s,4s)-4-[(2r,4s,5s,6s)-4-(2,3-dihydropyrrol-1-yl)-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1h-tetracen-2-yl]-2-oxoethyl] 5-[[(5r)-6-[[(2s)-1-[[(2s)-1-[(2s)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-[[(2s)-2-[[(2s)-3-hydroxy-2-[[(2s)-2-[[(2s)-3-(1h-imidazol-5-yl)-2-[[(2s)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1h-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-oxohexyl]amino]-5-oxopentanoate is a heavy molecule. | ||||||||
| Contaminant Sources | Not Available | ||||||||
| Contaminant Type | Not Available | ||||||||
| Chemical Structure |  Structure for CHEM360317: [2-[(2s,4s)-4-[(2r,4s,5s,6s)-4-(2,3-dihydropyrrol-1-yl)-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1h-tetracen-2-yl]-2-oxoethyl] 5-[[(5r)-6-[[(2s)-1-[[(2s)-1-[(2s)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-[[(2s)-2-[[(2s)-3-hydroxy-2-[[(2s)-2-[[(2s)-3-(1h-imidazol-5-yl)-2-[[(2s)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1h-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-oxohexyl]amino]-5-oxopentanoate
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| Synonyms | Not Available | ||||||||
| Chemical Formula | C95H121N19O26 | ||||||||
| Average Molecular Mass | Not Available | ||||||||
| Monoisotopic Mass | 1943.873 g/mol | ||||||||
| CAS Registry Number | Not Available | ||||||||
| IUPAC Name | [2-[(2s,4s)-4-[(2r,4s,5s,6s)-4-(2,3-dihydropyrrol-1-yl)-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1h-tetracen-2-yl]-2-oxoethyl] 5-[[(5r)-6-[[(2s)-1-[[(2s)-1-[(2s)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-[[(2s)-2-[[(2s)-3-hydroxy-2-[[(2s)-2-[[(2s)-3-(1h-imidazol-5-yl)-2-[[(2s)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1h-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-oxohexyl]amino]-5-oxopentanoate | ||||||||
| Traditional Name | Not Available | ||||||||
| SMILES | CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)COC(=O)CCCC(=O)NCCCCC(C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C(=O)N6CCCC6C(=O)NCC(=O)N)NC(=O)C(CC7=CC=C(C=C7)O)NC(=O)C(CO)NC(=O)C(CC8=CNC9=CC=CC=C98)NC(=O)C(CC1=CN=CN1)NC(=O)C1CCC(=O)N1)O)N1CCC=C1)O | ||||||||
| InChI Identifier | InChI=1S/C95H121N19O26/c1-48(2)35-61(87(129)107-60(19-13-31-101-94(97)98)93(135)114-34-14-20-66(114)92(134)103-44-71(96)118)108-85(127)58(106-88(130)62(36-50-24-26-53(116)27-25-50)109-91(133)65(45-115)112-89(131)63(37-51-42-102-57-17-6-5-15-54(51)57)110-90(132)64(38-52-43-99-47-104-52)111-86(128)59-28-29-73(120)105-59)18-7-8-30-100-72(119)22-12-23-74(121)138-46-70(117)95(136)40-56-77(69(41-95)140-75-39-67(80(122)49(3)139-75)113-32-9-10-33-113)84(126)79-78(82(56)124)81(123)55-16-11-21-68(137-4)76(55)83(79)125/h5-6,9,11,15-17,21,24-27,32,42-43,47-49,58-67,69,75,80,102,115-116,122,124,126,136H,7-8,10,12-14,18-20,22-23,28-31,33-41,44-46H2,1-4H3,(H2,96,118)(H,99,104)(H,100,119)(H,103,134)(H,105,120)(H,106,130)(H,107,129)(H,108,127)(H,109,133)(H,110,132)(H,111,128)(H,112,131)(H4,97,98,101)/t49-,58+,59-,60-,61-,62-,63-,64-,65-,66-,67-,69-,75-,80+,95-/m0/s1 | ||||||||
| InChI Key | OIUSKDFJNIKIQX-OACKXKLTSA-N | ||||||||
| Chemical Taxonomy | |||||||||
| Classification | Not classified | ||||||||
| Biological Properties | |||||||||
| Status | Detected and Not Quantified | ||||||||
| Origin | Not Available | ||||||||
| Cellular Locations | Not Available | ||||||||
| Biofluid Locations | Not Available | ||||||||
| Tissue Locations | Not Available | ||||||||
| Pathways | Not Available | ||||||||
| Applications | Not Available | ||||||||
| Biological Roles | Not Available | ||||||||
| Chemical Roles | Not Available | ||||||||
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| State | Not Available | ||||||||
| Appearance | Not Available | ||||||||
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| Predicted Properties | Not Available | ||||||||
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| Route of Exposure | Not Available | ||||||||
| Mechanism of Toxicity | Not Available | ||||||||
| Metabolism | Not Available | ||||||||
| Toxicity Values | Not Available | ||||||||
| Lethal Dose | Not Available | ||||||||
| Carcinogenicity (IARC Classification) | Not Available | ||||||||
| Uses/Sources | Not Available | ||||||||
| Minimum Risk Level | Not Available | ||||||||
| Health Effects | Not Available | ||||||||
| Symptoms | Not Available | ||||||||
| Treatment | Not Available | ||||||||
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| Identifiers | Not Available | ||||||||
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| Synthesis Reference | Not Available | ||||||||
| MSDS | Not Available | ||||||||
| General References | Not Available | ||||||||
