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

C26H39NO2 — CID 11761133

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

(3S,5S,8R,9S,10S,13S,14S,17S)-17-(1-hydroxy-1-pyridin-3-ylethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 11761133) has the molecular formula C26H39NO2 and a molecular weight of 397.60 g/mol. Its IUPAC name is (3S,5S,8R,9S,10S,13S,14S,17S)-17-(1-hydroxy-1-pyridin-3-ylethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (3S,5S,8R,9S,10S,13S,14S,17S)-17-(1-hydroxy-1-pyridin-3-ylethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 11761133
• Molecular Formula: C26H39NO2
• Molecular Weight: 397.60 g/mol
• Exact Mass: 397.30
• IUPAC Name: (3S,5S,8R,9S,10S,13S,14S,17S)-17-(1-hydroxy-1-pyridin-3-ylethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
• SMILES: CC(O)(c1cccnc1)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C26H39NO2/c1-24-12-10-19(28)15-17(24)6-7-20-21-8-9-23(25(21,2)13-11-22(20)24)26(3,29)18-5-4-14-27-16-18/h4-5,14,16-17,19-23,28-29H,6-13,15H2,1-3H3/t17-,19-,20-,21-,22-,23-,24-,25-,26?/m0/s1
• InChIKey: XBCVHCKFMPQDSV-MWDHHIJASA-N
• XLogP: 5.31
• TPSA: 53.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	397.60
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (3S,5S,8R,9S,10S,13S,14S,17S)-17-(1-hydroxy-1-pyridin-3-ylethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The IUPAC name of (3S,5S,8R,9S,10S,13S,14S,17S)-17-(1-hydroxy-1-pyridin-3-ylethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 11761133) is (3S,5S,8R,9S,10S,13S,14S,17S)-17-(1-hydroxy-1-pyridin-3-ylethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol.

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

The canonical SMILES for (3S,5S,8R,9S,10S,13S,14S,17S)-17-(1-hydroxy-1-pyridin-3-ylethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is CC(O)(c1cccnc1)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.

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

The InChIKey is XBCVHCKFMPQDSV-MWDHHIJASA-N. The full InChI is InChI=1S/C26H39NO2/c1-24-12-10-19(28)15-17(24)6-7-20-21-8-9-23(25(21,2)13-11-22(20)24)26(3,29)18-5-4-14-27-16-18/h4-5,14,16-17,19-23,28-29H,6-13,15H2,1-3H3/t17-,19-,20-,21-,22-,23-,24-,25-,26?/m0/s1.

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

(3S,5S,8R,9S,10S,13S,14S,17S)-17-(1-hydroxy-1-pyridin-3-ylethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 397.60 g/mol, XLogP of 5.31, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5S,8R,9S,10S,13S,14S,17S)-17-(1-hydroxy-1-pyridin-3-ylethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 11761133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).