(8R,9S,10R,13R,14S,17S)-17-methoxy-17-methyl-13-propan-2-yl-1,2,6,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthren-3-one

C22H32O2 — CID 154694686

IUPAC(8R,9S,10R,13R,14S,17S)-17-methoxy-17-methyl-13-propan-2-yl-1,2,6,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthren-3-one
SMILESCO[C@@]1(C)C=C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C(C)C
InChIInChI=1S/C22H32O2/c1-14(2)22-12-9-18-17-8-6-16(23)13-15(17)5-7-19(18)20(22)10-11-21(22,3)24-4/h10-11,13-14,17-20H,5-9,12H2,1-4H3/t17-,18+,19+,20-,21-,22+/m0/s1
InChIKeySPEUCGPJDLEKTI-REGVOWLASA-N
MW328.50 g/mol
LogP4.95
Rot. Bonds2

About (8R,9S,10R,13R,14S,17S)-17-methoxy-17-methyl-13-propan-2-yl-1,2,6,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthren-3-one

(8R,9S,10R,13R,14S,17S)-17-methoxy-17-methyl-13-propan-2-yl-1,2,6,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 154694686) has the molecular formula C22H32O2 and a molecular weight of 328.50 g/mol. Its IUPAC name is (8R,9S,10R,13R,14S,17S)-17-methoxy-17-methyl-13-propan-2-yl-1,2,6,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8R,9S,10R,13R,14S,17S)-17-methoxy-17-methyl-13-propan-2-yl-1,2,6,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID154694686
Molecular FormulaC22H32O2
Molecular Weight328.50 g/mol
Exact Mass328.24
IUPAC Name(8R,9S,10R,13R,14S,17S)-17-methoxy-17-methyl-13-propan-2-yl-1,2,6,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthren-3-one
SMILESCO[C@@]1(C)C=C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C(C)C
InChIInChI=1S/C22H32O2/c1-14(2)22-12-9-18-17-8-6-16(23)13-15(17)5-7-19(18)20(22)10-11-21(22,3)24-4/h10-11,13-14,17-20H,5-9,12H2,1-4H3/t17-,18+,19+,20-,21-,22+/m0/s1
InChIKeySPEUCGPJDLEKTI-REGVOWLASA-N
XLogP4.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.50
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (8R,9S,10R,13R,14S,17S)-17-methoxy-17-methyl-13-propan-2-yl-1,2,6,7,8,9,10,11,12,14-decahydrocyclopenta[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 (8R,9S,10R,13R,14S,17S)-17-methoxy-17-methyl-13-propan-2-yl-1,2,6,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8R,9S,10R,13R,14S,17S)-17-methoxy-17-methyl-13-propan-2-yl-1,2,6,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthren-3-one (CID 154694686) is (8R,9S,10R,13R,14S,17S)-17-methoxy-17-methyl-13-propan-2-yl-1,2,6,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8R,9S,10R,13R,14S,17S)-17-methoxy-17-methyl-13-propan-2-yl-1,2,6,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8R,9S,10R,13R,14S,17S)-17-methoxy-17-methyl-13-propan-2-yl-1,2,6,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthren-3-one is CO[C@@]1(C)C=C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C(C)C.
What is the InChIKey of (8R,9S,10R,13R,14S,17S)-17-methoxy-17-methyl-13-propan-2-yl-1,2,6,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is SPEUCGPJDLEKTI-REGVOWLASA-N. The full InChI is InChI=1S/C22H32O2/c1-14(2)22-12-9-18-17-8-6-16(23)13-15(17)5-7-19(18)20(22)10-11-21(22,3)24-4/h10-11,13-14,17-20H,5-9,12H2,1-4H3/t17-,18+,19+,20-,21-,22+/m0/s1.
What are the key properties of (8R,9S,10R,13R,14S,17S)-17-methoxy-17-methyl-13-propan-2-yl-1,2,6,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthren-3-one?
(8R,9S,10R,13R,14S,17S)-17-methoxy-17-methyl-13-propan-2-yl-1,2,6,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 328.50 g/mol, XLogP of 4.95, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13R,14S,17S)-17-methoxy-17-methyl-13-propan-2-yl-1,2,6,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 154694686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).