11ß,17-DIHYDROXYPREGNA-1,4-DIENE-3,20-DIONE 21-[(6-CARBOXYCYCLOHEX-3-EN-1-YL)FORMATE]

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Keyword(s): Human Metabolites
Molecule Category Free-form

Structure

InChI Key VNGWBSXDGQZSFL-UHFFFAOYSA-N
Smiles CC12CC(C3C(C1CCC2(C(=O)COC(=O)C4CC=CCC4C(=O)O)O)CCC5=CC(=O)C=CC35C)O
InChI
InChI=1S/C29H36O8/c1-27-11-9-17(30)13-16(27)7-8-20-21-10-12-29(36,28(21,2)14-22(31)24(20)27)23(32)15-37-26(35)19-6-4-3-5-18(19)25(33)34/h3-4,9,11,13,18-22,24,31,36H,5-8,10,12,14-15H2,1-2H3,(H,33,34)/t18-,19+,20+,21+,22+,24+,27+,28+,29-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H36O8
Molecular Weight 512.24
AlogP 2.78
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 138.2
Heavy Atoms 37.0

Cross References

Resources Reference
CAS NUMBER 3331-71-3
NORMAN SUSDAT
ChemSpider 21171880.0
CONTENTS