(8R,9R,10R,13S,14S)-7-butyl-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol

C28H39NO — CID 67224912

About (8R,9R,10R,13S,14S)-7-butyl-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol

(8R,9R,10R,13S,14S)-7-butyl-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 67224912) has the molecular formula C28H39NO and a molecular weight of 405.63 g/mol. Its IUPAC name is (8R,9R,10R,13S,14S)-7-butyl-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (8R,9R,10R,13S,14S)-7-butyl-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 67224912
• Molecular Formula: C28H39NO
• Molecular Weight: 405.63 g/mol
• Exact Mass: 405.30
• IUPAC Name: (8R,9R,10R,13S,14S)-7-butyl-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
• SMILES: CCCCC1C=C2CC(O)CC[C@]2(C)[C@@H]2CC[C@]3(C)C(c4cccnc4)=CC[C@H]3[C@H]12
• InChI: InChI=1S/C28H39NO/c1-4-5-7-19-16-21-17-22(30)11-13-27(21,2)25-12-14-28(3)23(9-10-24(28)26(19)25)20-8-6-15-29-18-20/h6,8-9,15-16,18-19,22,24-26,30H,4-5,7,10-14,17H2,1-3H3/t19?,22?,24-,25+,26-,27-,28+/m0/s1
• InChIKey: DNTKWTZATOXQQN-PLSKYGETSA-N
• XLogP: 6.81
• TPSA: 33.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	405.63
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	1
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 (8R,9R,10R,13S,14S)-7-butyl-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol?

The IUPAC name of (8R,9R,10R,13S,14S)-7-butyl-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 67224912) is (8R,9R,10R,13S,14S)-7-butyl-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol.

What is the SMILES notation for (8R,9R,10R,13S,14S)-7-butyl-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol?

The canonical SMILES for (8R,9R,10R,13S,14S)-7-butyl-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol is CCCCC1C=C2CC(O)CC[C@]2(C)[C@@H]2CC[C@]3(C)C(c4cccnc4)=CC[C@H]3[C@H]12.

What is the InChIKey of (8R,9R,10R,13S,14S)-7-butyl-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol?

The InChIKey is DNTKWTZATOXQQN-PLSKYGETSA-N. The full InChI is InChI=1S/C28H39NO/c1-4-5-7-19-16-21-17-22(30)11-13-27(21,2)25-12-14-28(3)23(9-10-24(28)26(19)25)20-8-6-15-29-18-20/h6,8-9,15-16,18-19,22,24-26,30H,4-5,7,10-14,17H2,1-3H3/t19?,22?,24-,25+,26-,27-,28+/m0/s1.

What are the key properties of (8R,9R,10R,13S,14S)-7-butyl-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol?

(8R,9R,10R,13S,14S)-7-butyl-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 405.63 g/mol, XLogP of 6.81, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,9R,10R,13S,14S)-7-butyl-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 67224912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).