[(3R,5R,8S,10S,13S,14S)-10,13-dimethyl-17-methylidene-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate;(3R,5R,8S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

C46H62O4 — CID 161147242

About [(3R,5R,8S,10S,13S,14S)-10,13-dimethyl-17-methylidene-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate;(3R,5R,8S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

[(3R,5R,8S,10S,13S,14S)-10,13-dimethyl-17-methylidene-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate;(3R,5R,8S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one (PubChem CID 161147242) has the molecular formula C46H62O4 and a molecular weight of 679.00 g/mol. Its IUPAC name is [(3R,5R,8S,10S,13S,14S)-10,13-dimethyl-17-methylidene-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate;(3R,5R,8S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

• Compound Name: [(3R,5R,8S,10S,13S,14S)-10,13-dimethyl-17-methylidene-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate;(3R,5R,8S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
• PubChem CID: 161147242
• Molecular Formula: C46H62O4
• Molecular Weight: 679.00 g/mol
• Exact Mass: 678.46
• IUPAC Name: [(3R,5R,8S,10S,13S,14S)-10,13-dimethyl-17-methylidene-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate;(3R,5R,8S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
• SMILES: C=C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)c5ccccc5)CC[C@]4(C)C3=CC[C@]12C.C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1C2=CC[C@]2(C)C(=O)CC[C@@H]12
• InChI: InChI=1S/C27H34O2.C19H28O2/c1-18-9-12-23-22-11-10-20-17-21(29-25(28)19-7-5-4-6-8-19)13-15-27(20,3)24(22)14-16-26(18,23)2;1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h4-8,14,20-23H,1,9-13,15-17H2,2-3H3;8,12-15,20H,3-7,9-11H2,1-2H3/t20-,21-,22+,23+,26-,27+;12-,13-,14+,15+,18+,19+/m11/s1
• InChIKey: UOFHMMMNICICBQ-RULWYCQJSA-N
• XLogP: 10.61
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.00
LogP ≤ 5	10.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,5R,8S,10S,13S,14S)-10,13-dimethyl-17-methylidene-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate;(3R,5R,8S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?

The IUPAC name of [(3R,5R,8S,10S,13S,14S)-10,13-dimethyl-17-methylidene-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate;(3R,5R,8S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one (CID 161147242) is [(3R,5R,8S,10S,13S,14S)-10,13-dimethyl-17-methylidene-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate;(3R,5R,8S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one.

What is the SMILES notation for [(3R,5R,8S,10S,13S,14S)-10,13-dimethyl-17-methylidene-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate;(3R,5R,8S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?

The canonical SMILES for [(3R,5R,8S,10S,13S,14S)-10,13-dimethyl-17-methylidene-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate;(3R,5R,8S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one is C=C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)c5ccccc5)CC[C@]4(C)C3=CC[C@]12C.C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1C2=CC[C@]2(C)C(=O)CC[C@@H]12.

What is the InChIKey of [(3R,5R,8S,10S,13S,14S)-10,13-dimethyl-17-methylidene-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate;(3R,5R,8S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?

The InChIKey is UOFHMMMNICICBQ-RULWYCQJSA-N. The full InChI is InChI=1S/C27H34O2.C19H28O2/c1-18-9-12-23-22-11-10-20-17-21(29-25(28)19-7-5-4-6-8-19)13-15-27(20,3)24(22)14-16-26(18,23)2;1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h4-8,14,20-23H,1,9-13,15-17H2,2-3H3;8,12-15,20H,3-7,9-11H2,1-2H3/t20-,21-,22+,23+,26-,27+;12-,13-,14+,15+,18+,19+/m11/s1.

What are the key properties of [(3R,5R,8S,10S,13S,14S)-10,13-dimethyl-17-methylidene-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate;(3R,5R,8S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?

[(3R,5R,8S,10S,13S,14S)-10,13-dimethyl-17-methylidene-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate;(3R,5R,8S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one has a molecular weight of 679.00 g/mol, XLogP of 10.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5R,8S,10S,13S,14S)-10,13-dimethyl-17-methylidene-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate;(3R,5R,8S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 161147242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).