HERBIMYCIN A

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 815WDV2HST
EPA CompTox DTXSID4042674

Structure

InChI Key MCAHMSDENAOJFZ-BVXDHVRPSA-N
Smiles C[C@H]1C[C@@H]([C@@H]([C@H](/C=C(/[C@@H]([C@H](/C=CC=C(C(=O)NC2=CC(=O)C=C([C@@H]1OC)C2=O)/C)OC)OC(=O)N)C)C)OC)OC
InChI
InChI=1S/C30H42N2O9/c1-16-10-9-11-23(37-5)28(41-30(31)36)18(3)12-17(2)27(40-8)24(38-6)13-19(4)26(39-7)21-14-20(33)15-22(25(21)34)32-29(16)35/h9-12,14-15,17,19,23-24,26-28H,13H2,1-8H3,(H2,31,36)(H,32,35)/b11-9-,16-10+,18-12+/t17-,19-,23-,24-,26+,27+,28-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H42N2O9
Molecular Weight 574.29
AlogP 3.97
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 156.96
Heavy Atoms 41.0

Cross References

Resources Reference
CAS NUMBER 70563-58-5
NORMAN SUSDAT
FDA SRS 815WDV2HST
PubChem 5311102
ChemSpider 10272738.0
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