1-[(3S,10R,13S,17S)-7-ethyl-3-hydroxy-10,13-dimethyl-3-[(4-methylphenyl)methoxy]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone

C31H44O3 — CID 144634866

About 1-[(3S,10R,13S,17S)-7-ethyl-3-hydroxy-10,13-dimethyl-3-[(4-methylphenyl)methoxy]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone

1-[(3S,10R,13S,17S)-7-ethyl-3-hydroxy-10,13-dimethyl-3-[(4-methylphenyl)methoxy]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone (PubChem CID 144634866) has the molecular formula C31H44O3 and a molecular weight of 464.69 g/mol. Its IUPAC name is 1-[(3S,10R,13S,17S)-7-ethyl-3-hydroxy-10,13-dimethyl-3-[(4-methylphenyl)methoxy]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(3S,10R,13S,17S)-7-ethyl-3-hydroxy-10,13-dimethyl-3-[(4-methylphenyl)methoxy]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
• PubChem CID: 144634866
• Molecular Formula: C31H44O3
• Molecular Weight: 464.69 g/mol
• Exact Mass: 464.33
• IUPAC Name: 1-[(3S,10R,13S,17S)-7-ethyl-3-hydroxy-10,13-dimethyl-3-[(4-methylphenyl)methoxy]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
• SMILES: CCC1C=C2C[C@@](O)(OCc3ccc(C)cc3)CC[C@]2(C)C2CC[C@@]3(C)C(CC[C@@H]3C(C)=O)C12
• InChI: InChI=1S/C31H44O3/c1-6-23-17-24-18-31(33,34-19-22-9-7-20(2)8-10-22)16-15-29(24,4)27-13-14-30(5)25(21(3)32)11-12-26(30)28(23)27/h7-10,17,23,25-28,33H,6,11-16,18-19H2,1-5H3/t23?,25-,26?,27?,28?,29+,30-,31+/m1/s1
• InChIKey: QDGCHSSRTCFQDI-CKWKYWCHSA-N
• XLogP: 7.00
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.69
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,10R,13S,17S)-7-ethyl-3-hydroxy-10,13-dimethyl-3-[(4-methylphenyl)methoxy]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone?

The IUPAC name of 1-[(3S,10R,13S,17S)-7-ethyl-3-hydroxy-10,13-dimethyl-3-[(4-methylphenyl)methoxy]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone (CID 144634866) is 1-[(3S,10R,13S,17S)-7-ethyl-3-hydroxy-10,13-dimethyl-3-[(4-methylphenyl)methoxy]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone.

What is the SMILES notation for 1-[(3S,10R,13S,17S)-7-ethyl-3-hydroxy-10,13-dimethyl-3-[(4-methylphenyl)methoxy]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone?

The canonical SMILES for 1-[(3S,10R,13S,17S)-7-ethyl-3-hydroxy-10,13-dimethyl-3-[(4-methylphenyl)methoxy]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone is CCC1C=C2C[C@@](O)(OCc3ccc(C)cc3)CC[C@]2(C)C2CC[C@@]3(C)C(CC[C@@H]3C(C)=O)C12.

What is the InChIKey of 1-[(3S,10R,13S,17S)-7-ethyl-3-hydroxy-10,13-dimethyl-3-[(4-methylphenyl)methoxy]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone?

The InChIKey is QDGCHSSRTCFQDI-CKWKYWCHSA-N. The full InChI is InChI=1S/C31H44O3/c1-6-23-17-24-18-31(33,34-19-22-9-7-20(2)8-10-22)16-15-29(24,4)27-13-14-30(5)25(21(3)32)11-12-26(30)28(23)27/h7-10,17,23,25-28,33H,6,11-16,18-19H2,1-5H3/t23?,25-,26?,27?,28?,29+,30-,31+/m1/s1.

What are the key properties of 1-[(3S,10R,13S,17S)-7-ethyl-3-hydroxy-10,13-dimethyl-3-[(4-methylphenyl)methoxy]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone?

1-[(3S,10R,13S,17S)-7-ethyl-3-hydroxy-10,13-dimethyl-3-[(4-methylphenyl)methoxy]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone has a molecular weight of 464.69 g/mol, XLogP of 7.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,10R,13S,17S)-7-ethyl-3-hydroxy-10,13-dimethyl-3-[(4-methylphenyl)methoxy]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone is sourced from PubChem (CID 144634866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).