12,15-dihydroxy-17-[1-(3-hydroxy-4,5,5-trimethyloxolan-2-yl)ethyl]-10,13-dimethyl-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one

C28H40O5 — CID 163065900

IUPAC12,15-dihydroxy-17-[1-(3-hydroxy-4,5,5-trimethyloxolan-2-yl)ethyl]-10,13-dimethyl-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
SMILESCC(C1OC(C)(C)C(C)C1O)C1CC(O)C2=C3C=CC4=CC(=O)CCC4(C)C3CC(O)C21C
InChIInChI=1S/C28H40O5/c1-14(25-24(32)15(2)26(3,4)33-25)19-12-21(30)23-18-8-7-16-11-17(29)9-10-27(16,5)20(18)13-22(31)28(19,23)6/h7-8,11,14-15,19-22,24-25,30-32H,9-10,12-13H2,1-6H3
InChIKeyFRSKOLKLHJBWOV-UHFFFAOYSA-N
MW456.62 g/mol
LogP3.73
Rot. Bonds2

About 12,15-dihydroxy-17-[1-(3-hydroxy-4,5,5-trimethyloxolan-2-yl)ethyl]-10,13-dimethyl-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one

12,15-dihydroxy-17-[1-(3-hydroxy-4,5,5-trimethyloxolan-2-yl)ethyl]-10,13-dimethyl-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one (PubChem CID 163065900) has the molecular formula C28H40O5 and a molecular weight of 456.62 g/mol. Its IUPAC name is 12,15-dihydroxy-17-[1-(3-hydroxy-4,5,5-trimethyloxolan-2-yl)ethyl]-10,13-dimethyl-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name12,15-dihydroxy-17-[1-(3-hydroxy-4,5,5-trimethyloxolan-2-yl)ethyl]-10,13-dimethyl-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
PubChem CID163065900
Molecular FormulaC28H40O5
Molecular Weight456.62 g/mol
Exact Mass456.29
IUPAC Name12,15-dihydroxy-17-[1-(3-hydroxy-4,5,5-trimethyloxolan-2-yl)ethyl]-10,13-dimethyl-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
SMILESCC(C1OC(C)(C)C(C)C1O)C1CC(O)C2=C3C=CC4=CC(=O)CCC4(C)C3CC(O)C21C
InChIInChI=1S/C28H40O5/c1-14(25-24(32)15(2)26(3,4)33-25)19-12-21(30)23-18-8-7-16-11-17(29)9-10-27(16,5)20(18)13-22(31)28(19,23)6/h7-8,11,14-15,19-22,24-25,30-32H,9-10,12-13H2,1-6H3
InChIKeyFRSKOLKLHJBWOV-UHFFFAOYSA-N
XLogP3.73
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.62
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 12,15-dihydroxy-17-[1-(3-hydroxy-4,5,5-trimethyloxolan-2-yl)ethyl]-10,13-dimethyl-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-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 12,15-dihydroxy-17-[1-(3-hydroxy-4,5,5-trimethyloxolan-2-yl)ethyl]-10,13-dimethyl-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of 12,15-dihydroxy-17-[1-(3-hydroxy-4,5,5-trimethyloxolan-2-yl)ethyl]-10,13-dimethyl-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one (CID 163065900) is 12,15-dihydroxy-17-[1-(3-hydroxy-4,5,5-trimethyloxolan-2-yl)ethyl]-10,13-dimethyl-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for 12,15-dihydroxy-17-[1-(3-hydroxy-4,5,5-trimethyloxolan-2-yl)ethyl]-10,13-dimethyl-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for 12,15-dihydroxy-17-[1-(3-hydroxy-4,5,5-trimethyloxolan-2-yl)ethyl]-10,13-dimethyl-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one is CC(C1OC(C)(C)C(C)C1O)C1CC(O)C2=C3C=CC4=CC(=O)CCC4(C)C3CC(O)C21C.
What is the InChIKey of 12,15-dihydroxy-17-[1-(3-hydroxy-4,5,5-trimethyloxolan-2-yl)ethyl]-10,13-dimethyl-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is FRSKOLKLHJBWOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40O5/c1-14(25-24(32)15(2)26(3,4)33-25)19-12-21(30)23-18-8-7-16-11-17(29)9-10-27(16,5)20(18)13-22(31)28(19,23)6/h7-8,11,14-15,19-22,24-25,30-32H,9-10,12-13H2,1-6H3.
What are the key properties of 12,15-dihydroxy-17-[1-(3-hydroxy-4,5,5-trimethyloxolan-2-yl)ethyl]-10,13-dimethyl-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one?
12,15-dihydroxy-17-[1-(3-hydroxy-4,5,5-trimethyloxolan-2-yl)ethyl]-10,13-dimethyl-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 456.62 g/mol, XLogP of 3.73, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12,15-dihydroxy-17-[1-(3-hydroxy-4,5,5-trimethyloxolan-2-yl)ethyl]-10,13-dimethyl-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 163065900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).