Mrv0541 05061304442D          

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M  END
> <DATABASE_ID>
CHEM023063

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC=C2OC3CCN(C3\C(O)=N/C(CC3=CC=CC=C3)\C(O)=N/C=C/C1=C2)C(=O)C(\N=C(/O)C(C)N(C)C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C33H43N5O6/c1-20(2)28(36-30(39)21(3)37(4)5)33(42)38-17-15-27-29(38)32(41)35-25(18-22-10-8-7-9-11-22)31(40)34-16-14-23-19-24(44-27)12-13-26(23)43-6/h7-14,16,19-21,25,27-29H,15,17-18H2,1-6H3,(H,34,40)(H,35,41)(H,36,39)/b16-14+

> <INCHI_KEY>
KLYKBXVHBJWDJF-JQIJEIRASA-N

> <FORMULA>
C33H43N5O6

> <MOLECULAR_WEIGHT>
605.7244

> <EXACT_MASS>
605.321334133

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
63.92533296693462

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(Z)-N-{1-[(8E,11E,13E)-10-benzyl-8,11-dihydroxy-16-methoxy-2-oxa-6,9,12-triazatricyclo[13.3.1.0³,⁷]nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-3-methyl-1-oxobutan-2-yl}-2-(dimethylamino)propimidic acid

> <ALOGPS_LOGP>
3.16

> <JCHEM_LOGP>
1.989057554466964

> <ALOGPS_LOGS>
-4.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.343567410381374

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.56161111403099

> <JCHEM_PKA_STRONGEST_BASIC>
8.052767481083473

> <JCHEM_POLAR_SURFACE_AREA>
139.78

> <JCHEM_REFRACTIVITY>
167.49020000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(Z)-N-{1-[(8E,11E,13E)-10-benzyl-8,11-dihydroxy-16-methoxy-2-oxa-6,9,12-triazatricyclo[13.3.1.0³,⁷]nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-3-methyl-1-oxobutan-2-yl}-2-(dimethylamino)propimidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Amphibine H

> <CAS>
52659-55-9

$$$$