(3S,4R)-6-[(1R)-1-hydroxy-1-[(8R,9S,10R,13R,14R)-14-hydroxy-10,13-dimethyl-1-oxo-7,8,9,11,12,15-hexahydro-4H-cyclopenta[a]phenanthren-17-yl]ethyl]-3,4-dimethyl-3,4-dihydropyran-2-one

C28H36O5 — CID 162859837

IUPAC(3S,4R)-6-[(1R)-1-hydroxy-1-[(8R,9S,10R,13R,14R)-14-hydroxy-10,13-dimethyl-1-oxo-7,8,9,11,12,15-hexahydro-4H-cyclopenta[a]phenanthren-17-yl]ethyl]-3,4-dimethyl-3,4-dihydropyran-2-one
SMILESC[C@@H]1C=C([C@](C)(O)C2=CC[C@@]3(O)[C@@H]4CC=C5CC=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)OC(=O)[C@H]1C
InChIInChI=1S/C28H36O5/c1-16-15-23(33-24(30)17(16)2)27(5,31)21-12-14-28(32)20-10-9-18-7-6-8-22(29)26(18,4)19(20)11-13-25(21,28)3/h6,8-9,12,15-17,19-20,31-32H,7,10-11,13-14H2,1-5H3/t16-,17+,19+,20-,25-,26+,27-,28-/m1/s1
InChIKeyPQAWRRWHXZDBCD-YRQWGMKPSA-N
MW452.59 g/mol
LogP4.41
Rot. Bonds2

About (3S,4R)-6-[(1R)-1-hydroxy-1-[(8R,9S,10R,13R,14R)-14-hydroxy-10,13-dimethyl-1-oxo-7,8,9,11,12,15-hexahydro-4H-cyclopenta[a]phenanthren-17-yl]ethyl]-3,4-dimethyl-3,4-dihydropyran-2-one

(3S,4R)-6-[(1R)-1-hydroxy-1-[(8R,9S,10R,13R,14R)-14-hydroxy-10,13-dimethyl-1-oxo-7,8,9,11,12,15-hexahydro-4H-cyclopenta[a]phenanthren-17-yl]ethyl]-3,4-dimethyl-3,4-dihydropyran-2-one (PubChem CID 162859837) has the molecular formula C28H36O5 and a molecular weight of 452.59 g/mol. Its IUPAC name is (3S,4R)-6-[(1R)-1-hydroxy-1-[(8R,9S,10R,13R,14R)-14-hydroxy-10,13-dimethyl-1-oxo-7,8,9,11,12,15-hexahydro-4H-cyclopenta[a]phenanthren-17-yl]ethyl]-3,4-dimethyl-3,4-dihydropyran-2-one.

Molecular Properties

Compound Name(3S,4R)-6-[(1R)-1-hydroxy-1-[(8R,9S,10R,13R,14R)-14-hydroxy-10,13-dimethyl-1-oxo-7,8,9,11,12,15-hexahydro-4H-cyclopenta[a]phenanthren-17-yl]ethyl]-3,4-dimethyl-3,4-dihydropyran-2-one
PubChem CID162859837
Molecular FormulaC28H36O5
Molecular Weight452.59 g/mol
Exact Mass452.26
IUPAC Name(3S,4R)-6-[(1R)-1-hydroxy-1-[(8R,9S,10R,13R,14R)-14-hydroxy-10,13-dimethyl-1-oxo-7,8,9,11,12,15-hexahydro-4H-cyclopenta[a]phenanthren-17-yl]ethyl]-3,4-dimethyl-3,4-dihydropyran-2-one
SMILESC[C@@H]1C=C([C@](C)(O)C2=CC[C@@]3(O)[C@@H]4CC=C5CC=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)OC(=O)[C@H]1C
InChIInChI=1S/C28H36O5/c1-16-15-23(33-24(30)17(16)2)27(5,31)21-12-14-28(32)20-10-9-18-7-6-8-22(29)26(18,4)19(20)11-13-25(21,28)3/h6,8-9,12,15-17,19-20,31-32H,7,10-11,13-14H2,1-5H3/t16-,17+,19+,20-,25-,26+,27-,28-/m1/s1
InChIKeyPQAWRRWHXZDBCD-YRQWGMKPSA-N
XLogP4.41
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.59
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3S,4R)-6-[(1R)-1-hydroxy-1-[(8R,9S,10R,13R,14R)-14-hydroxy-10,13-dimethyl-1-oxo-7,8,9,11,12,15-hexahydro-4H-cyclopenta[a]phenanthren-17-yl]ethyl]-3,4-dimethyl-3,4-dihydropyran-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-6-[(1R)-1-hydroxy-1-[(8R,9S,10R,13R,14R)-14-hydroxy-10,13-dimethyl-1-oxo-7,8,9,11,12,15-hexahydro-4H-cyclopenta[a]phenanthren-17-yl]ethyl]-3,4-dimethyl-3,4-dihydropyran-2-one?
The IUPAC name of (3S,4R)-6-[(1R)-1-hydroxy-1-[(8R,9S,10R,13R,14R)-14-hydroxy-10,13-dimethyl-1-oxo-7,8,9,11,12,15-hexahydro-4H-cyclopenta[a]phenanthren-17-yl]ethyl]-3,4-dimethyl-3,4-dihydropyran-2-one (CID 162859837) is (3S,4R)-6-[(1R)-1-hydroxy-1-[(8R,9S,10R,13R,14R)-14-hydroxy-10,13-dimethyl-1-oxo-7,8,9,11,12,15-hexahydro-4H-cyclopenta[a]phenanthren-17-yl]ethyl]-3,4-dimethyl-3,4-dihydropyran-2-one.
What is the SMILES notation for (3S,4R)-6-[(1R)-1-hydroxy-1-[(8R,9S,10R,13R,14R)-14-hydroxy-10,13-dimethyl-1-oxo-7,8,9,11,12,15-hexahydro-4H-cyclopenta[a]phenanthren-17-yl]ethyl]-3,4-dimethyl-3,4-dihydropyran-2-one?
The canonical SMILES for (3S,4R)-6-[(1R)-1-hydroxy-1-[(8R,9S,10R,13R,14R)-14-hydroxy-10,13-dimethyl-1-oxo-7,8,9,11,12,15-hexahydro-4H-cyclopenta[a]phenanthren-17-yl]ethyl]-3,4-dimethyl-3,4-dihydropyran-2-one is C[C@@H]1C=C([C@](C)(O)C2=CC[C@@]3(O)[C@@H]4CC=C5CC=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)OC(=O)[C@H]1C.
What is the InChIKey of (3S,4R)-6-[(1R)-1-hydroxy-1-[(8R,9S,10R,13R,14R)-14-hydroxy-10,13-dimethyl-1-oxo-7,8,9,11,12,15-hexahydro-4H-cyclopenta[a]phenanthren-17-yl]ethyl]-3,4-dimethyl-3,4-dihydropyran-2-one?
The InChIKey is PQAWRRWHXZDBCD-YRQWGMKPSA-N. The full InChI is InChI=1S/C28H36O5/c1-16-15-23(33-24(30)17(16)2)27(5,31)21-12-14-28(32)20-10-9-18-7-6-8-22(29)26(18,4)19(20)11-13-25(21,28)3/h6,8-9,12,15-17,19-20,31-32H,7,10-11,13-14H2,1-5H3/t16-,17+,19+,20-,25-,26+,27-,28-/m1/s1.
What are the key properties of (3S,4R)-6-[(1R)-1-hydroxy-1-[(8R,9S,10R,13R,14R)-14-hydroxy-10,13-dimethyl-1-oxo-7,8,9,11,12,15-hexahydro-4H-cyclopenta[a]phenanthren-17-yl]ethyl]-3,4-dimethyl-3,4-dihydropyran-2-one?
(3S,4R)-6-[(1R)-1-hydroxy-1-[(8R,9S,10R,13R,14R)-14-hydroxy-10,13-dimethyl-1-oxo-7,8,9,11,12,15-hexahydro-4H-cyclopenta[a]phenanthren-17-yl]ethyl]-3,4-dimethyl-3,4-dihydropyran-2-one has a molecular weight of 452.59 g/mol, XLogP of 4.41, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-6-[(1R)-1-hydroxy-1-[(8R,9S,10R,13R,14R)-14-hydroxy-10,13-dimethyl-1-oxo-7,8,9,11,12,15-hexahydro-4H-cyclopenta[a]phenanthren-17-yl]ethyl]-3,4-dimethyl-3,4-dihydropyran-2-one is sourced from PubChem (CID 162859837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).