[(3R,5S,8S,9R,10S,13R,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate

C26H34O2 — CID 11896126

About [(3R,5S,8S,9R,10S,13R,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate

[(3R,5S,8S,9R,10S,13R,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate (PubChem CID 11896126) has the molecular formula C26H34O2 and a molecular weight of 378.56 g/mol. Its IUPAC name is [(3R,5S,8S,9R,10S,13R,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate.

Molecular Properties

• Compound Name: [(3R,5S,8S,9R,10S,13R,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
• PubChem CID: 11896126
• Molecular Formula: C26H34O2
• Molecular Weight: 378.56 g/mol
• Exact Mass: 378.26
• IUPAC Name: [(3R,5S,8S,9R,10S,13R,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
• SMILES: C[C@]12CC[C@@H](OC(=O)c3ccccc3)C[C@@H]1CC[C@H]1[C@H]2CC[C@]2(C)C=CC[C@@H]12
• InChI: InChI=1S/C26H34O2/c1-25-14-6-9-22(25)21-11-10-19-17-20(12-16-26(19,2)23(21)13-15-25)28-24(27)18-7-4-3-5-8-18/h3-8,14,19-23H,9-13,15-17H2,1-2H3/t19-,20+,21+,22-,23+,25-,26-/m0/s1
• InChIKey: TYIHIKBNILWRFK-BDLAIMMBSA-N
• XLogP: 6.42
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	378.56
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,5S,8S,9R,10S,13R,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate?

The IUPAC name of [(3R,5S,8S,9R,10S,13R,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate (CID 11896126) is [(3R,5S,8S,9R,10S,13R,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate.

What is the SMILES notation for [(3R,5S,8S,9R,10S,13R,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate?

The canonical SMILES for [(3R,5S,8S,9R,10S,13R,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate is C[C@]12CC[C@@H](OC(=O)c3ccccc3)C[C@@H]1CC[C@H]1[C@H]2CC[C@]2(C)C=CC[C@@H]12.

What is the InChIKey of [(3R,5S,8S,9R,10S,13R,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate?

The InChIKey is TYIHIKBNILWRFK-BDLAIMMBSA-N. The full InChI is InChI=1S/C26H34O2/c1-25-14-6-9-22(25)21-11-10-19-17-20(12-16-26(19,2)23(21)13-15-25)28-24(27)18-7-4-3-5-8-18/h3-8,14,19-23H,9-13,15-17H2,1-2H3/t19-,20+,21+,22-,23+,25-,26-/m0/s1.

What are the key properties of [(3R,5S,8S,9R,10S,13R,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate?

[(3R,5S,8S,9R,10S,13R,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate has a molecular weight of 378.56 g/mol, XLogP of 6.42, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S,8S,9R,10S,13R,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate is sourced from PubChem (CID 11896126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).