Mrv1652305111819582D          

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   -3.4472    1.4793    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.3206   -1.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3 26  1  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM002991

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@]1(C=CCN1C(=O)[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](NC)[C@@H](O)C2=CC(Cl)=C(O)C(O[C@]1(C)CC)=C2)C(C)=C)C(=O)N\C(=C(/C)CC)C(=O)N\C(=C\C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H45ClN6O12/c1-8-17(5)25(32(50)39-20(35(53)54)15-23(44)45)41-30(48)21-11-10-12-43(21)34(52)29-36(6,9-2)55-22-14-18(13-19(37)28(22)47)27(46)26(38-7)33(51)40-24(16(3)4)31(49)42-29/h10-11,13-15,21,24,26-27,29,38,46-47H,3,8-9,12H2,1-2,4-7H3,(H,39,50)(H,40,51)(H,41,48)(H,42,49)(H,44,45)(H,53,54)/b20-15+,25-17+/t21-,24-,26-,27-,29+,36+/m0/s1

> <INCHI_KEY>
FAFRRYBYQKPKSY-AJSRVUJESA-N

> <FORMULA>
C36H45ClN6O12

> <MOLECULAR_WEIGHT>
789.229

> <EXACT_MASS>
788.278398641

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
75.62089329357782

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-2-[(2E)-2-{[(2S)-1-[(3R,4S,7S,10S,11S)-14-chloro-3-ethyl-11,15-dihydroxy-3-methyl-10-(methylamino)-6,9-dioxo-7-(prop-1-en-2-yl)-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(16),12,14-triene-4-carbonyl]-2,5-dihydro-1H-pyrrol-2-yl]formamido}-3-methylpent-2-enamido]but-2-enedioic acid

> <ALOGPS_LOGP>
1.64

> <JCHEM_LOGP>
-2.5148666255429877

> <ALOGPS_LOGS>
-4.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.777852183164808

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9789088140817048

> <JCHEM_PKA_STRONGEST_BASIC>
7.569116057175469

> <JCHEM_POLAR_SURFACE_AREA>
273.03

> <JCHEM_REFRACTIVITY>
197.6016

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.43e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-2-[(2E)-2-{[(2S)-1-[(3R,4S,7S,10S,11S)-14-chloro-3-ethyl-11,15-dihydroxy-3-methyl-10-(methylamino)-6,9-dioxo-7-(prop-1-en-2-yl)-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(16),12,14-triene-4-carbonyl]-2,5-dihydropyrrol-2-yl]formamido}-3-methylpent-2-enamido]but-2-enedioic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4031

> <NAME>
Phomopsin A

> <CAS>
64925-80-0

> <SYNONYMS>
4-Hydroxy-1-(3-hydroxyphenyl)-3(2H)-isoquinolinone

> <TYPES>
Organic Compound; Organochloride; Amine; Ether; Amide; Food Toxin; Fungal Toxin; Natural Compound

$$$$