CHROMOMYCIN A3

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII DVW027E7NL
EPA CompTox DTXSID4046363

Structure

InChI Key VWUDFIOZFAFOMW-QUOOOCNJSA-N
Smiles Cc1c(cc2cc3c(c(c2c1O)O)C(=O)[C@H]([C@@H](C3)[C@@H](C(=O)[C@H]([C@@H](C)O)O)OC)O[C@H]4C[C@H]([C@@H]([C@H](O4)C)O)O[C@H]5C[C@H]([C@@H]([C@H](O5)C)O)O[C@H]6C[C@]([C@H]([C@@H](O6)C)OC(=O)C)(C)O)O[C@H]7C[C@H]([C@H]([C@H](O7)C)OC(=O)O)O[C@@H]8C[C@H]([C@H]([C@H](O8)C)OC)O
InChI
InChI=1S/C56H80O27/c1-20-32(78-38-18-35(51(25(6)75-38)83-55(67)68)81-36-15-31(59)50(70-10)24(5)74-36)14-29-12-28-13-30(52(71-11)49(66)44(61)21(2)57)53(48(65)42(28)47(64)41(29)43(20)60)82-39-17-33(45(62)23(4)73-39)79-37-16-34(46(63)22(3)72-37)80-40-19-56(9,69)54(26(7)76-40)77-27(8)58/h12,14,21-26,30-31,33-40,44-46,50-54,57,59-64,69H,13,15-19H2,1-11H3,(H,67,68)/t21-,22-,23-,24-,25-,26+,30+,31-,33-,34-,35-,36-,37+,38+,39+,40+,44+,45-,46-,50+,51+,52+,53+,54+,56+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C56H80O27
Molecular Weight 1184.49
AlogP 1.68
Hydrogen Bond Acceptor 26.0
Hydrogen Bond Donor 9.0
Number of Rotational Bond 18.0
Polar Surface Area 379.57
Heavy Atoms 83.0

Cross References

Resources Reference
CAS NUMBER 7059-24-7
NORMAN SUSDAT
FDA SRS DVW027E7NL
PubChem 20054868
ChemSpider 16735739.0
CONTENTS