(3S,5R,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-17-(3-pyrrolidin-1-ylprop-1-en-2-yl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

C26H43NO — CID 118442750

About (3S,5R,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-17-(3-pyrrolidin-1-ylprop-1-en-2-yl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

(3S,5R,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-17-(3-pyrrolidin-1-ylprop-1-en-2-yl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 118442750) has the molecular formula C26H43NO and a molecular weight of 385.64 g/mol. Its IUPAC name is (3S,5R,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-17-(3-pyrrolidin-1-ylprop-1-en-2-yl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (3S,5R,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-17-(3-pyrrolidin-1-ylprop-1-en-2-yl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 118442750
• Molecular Formula: C26H43NO
• Molecular Weight: 385.64 g/mol
• Exact Mass: 385.33
• IUPAC Name: (3S,5R,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-17-(3-pyrrolidin-1-ylprop-1-en-2-yl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
• SMILES: C=C(CN1CCCC1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@](C)(O)CC[C@@H]4[C@H]3CC[C@]12C
• InChI: InChI=1S/C26H43NO/c1-18(17-27-14-4-5-15-27)23-8-9-24-22-7-6-19-16-25(2,28)12-10-20(19)21(22)11-13-26(23,24)3/h19-24,28H,1,4-17H2,2-3H3/t19-,20+,21-,22-,23-,24+,25+,26-/m1/s1
• InChIKey: RKEBOJIWJBZRKO-BTWQCRFYSA-N
• XLogP: 5.66
• TPSA: 23.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	385.64
LogP ≤ 5	5.66
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 (3S,5R,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-17-(3-pyrrolidin-1-ylprop-1-en-2-yl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The IUPAC name of (3S,5R,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-17-(3-pyrrolidin-1-ylprop-1-en-2-yl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 118442750) is (3S,5R,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-17-(3-pyrrolidin-1-ylprop-1-en-2-yl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol.

What is the SMILES notation for (3S,5R,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-17-(3-pyrrolidin-1-ylprop-1-en-2-yl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The canonical SMILES for (3S,5R,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-17-(3-pyrrolidin-1-ylprop-1-en-2-yl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is C=C(CN1CCCC1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@](C)(O)CC[C@@H]4[C@H]3CC[C@]12C.

What is the InChIKey of (3S,5R,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-17-(3-pyrrolidin-1-ylprop-1-en-2-yl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The InChIKey is RKEBOJIWJBZRKO-BTWQCRFYSA-N. The full InChI is InChI=1S/C26H43NO/c1-18(17-27-14-4-5-15-27)23-8-9-24-22-7-6-19-16-25(2,28)12-10-20(19)21(22)11-13-26(23,24)3/h19-24,28H,1,4-17H2,2-3H3/t19-,20+,21-,22-,23-,24+,25+,26-/m1/s1.

What are the key properties of (3S,5R,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-17-(3-pyrrolidin-1-ylprop-1-en-2-yl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?

(3S,5R,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-17-(3-pyrrolidin-1-ylprop-1-en-2-yl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 385.64 g/mol, XLogP of 5.66, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5R,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-17-(3-pyrrolidin-1-ylprop-1-en-2-yl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 118442750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).