(5S,8S,9R,10S,13S,14S,17S)-10,13-dimethyl-17-phenylmethoxy-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

C26H36O — CID 11868900

About (5S,8S,9R,10S,13S,14S,17S)-10,13-dimethyl-17-phenylmethoxy-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

(5S,8S,9R,10S,13S,14S,17S)-10,13-dimethyl-17-phenylmethoxy-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 11868900) has the molecular formula C26H36O and a molecular weight of 364.57 g/mol. Its IUPAC name is (5S,8S,9R,10S,13S,14S,17S)-10,13-dimethyl-17-phenylmethoxy-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

• Compound Name: (5S,8S,9R,10S,13S,14S,17S)-10,13-dimethyl-17-phenylmethoxy-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
• PubChem CID: 11868900
• Molecular Formula: C26H36O
• Molecular Weight: 364.57 g/mol
• Exact Mass: 364.28
• IUPAC Name: (5S,8S,9R,10S,13S,14S,17S)-10,13-dimethyl-17-phenylmethoxy-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
• SMILES: C[C@]12CC=CC[C@@H]1CC[C@H]1[C@H]2CC[C@]2(C)[C@@H](OCc3ccccc3)CC[C@@H]12
• InChI: InChI=1S/C26H36O/c1-25-16-7-6-10-20(25)11-12-21-22-13-14-24(26(22,2)17-15-23(21)25)27-18-19-8-4-3-5-9-19/h3-9,20-24H,10-18H2,1-2H3/t20-,21-,22+,23-,24+,25+,26+/m1/s1
• InChIKey: ZSXQKJCUWHUJJR-KSPBMBKWSA-N
• XLogP: 6.78
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	364.57
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S,8S,9R,10S,13S,14S,17S)-10,13-dimethyl-17-phenylmethoxy-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?

The IUPAC name of (5S,8S,9R,10S,13S,14S,17S)-10,13-dimethyl-17-phenylmethoxy-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene (CID 11868900) is (5S,8S,9R,10S,13S,14S,17S)-10,13-dimethyl-17-phenylmethoxy-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene.

What is the SMILES notation for (5S,8S,9R,10S,13S,14S,17S)-10,13-dimethyl-17-phenylmethoxy-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?

The canonical SMILES for (5S,8S,9R,10S,13S,14S,17S)-10,13-dimethyl-17-phenylmethoxy-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene is C[C@]12CC=CC[C@@H]1CC[C@H]1[C@H]2CC[C@]2(C)[C@@H](OCc3ccccc3)CC[C@@H]12.

What is the InChIKey of (5S,8S,9R,10S,13S,14S,17S)-10,13-dimethyl-17-phenylmethoxy-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?

The InChIKey is ZSXQKJCUWHUJJR-KSPBMBKWSA-N. The full InChI is InChI=1S/C26H36O/c1-25-16-7-6-10-20(25)11-12-21-22-13-14-24(26(22,2)17-15-23(21)25)27-18-19-8-4-3-5-9-19/h3-9,20-24H,10-18H2,1-2H3/t20-,21-,22+,23-,24+,25+,26+/m1/s1.

What are the key properties of (5S,8S,9R,10S,13S,14S,17S)-10,13-dimethyl-17-phenylmethoxy-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?

(5S,8S,9R,10S,13S,14S,17S)-10,13-dimethyl-17-phenylmethoxy-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 364.57 g/mol, XLogP of 6.78, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,8S,9R,10S,13S,14S,17S)-10,13-dimethyl-17-phenylmethoxy-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 11868900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).