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

C27H42N2O — CID 169292441

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

(3R,5R,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-17-[(1S)-1-(pyridin-3-ylmethylamino)ethyl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 169292441) has the molecular formula C27H42N2O and a molecular weight of 410.65 g/mol. Its IUPAC name is (3R,5R,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-17-[(1S)-1-(pyridin-3-ylmethylamino)ethyl]-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: (3R,5R,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-17-[(1S)-1-(pyridin-3-ylmethylamino)ethyl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 169292441
• Molecular Formula: C27H42N2O
• Molecular Weight: 410.65 g/mol
• Exact Mass: 410.33
• IUPAC Name: (3R,5R,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-17-[(1S)-1-(pyridin-3-ylmethylamino)ethyl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
• SMILES: C[C@H](NCc1cccnc1)[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/C27H42N2O/c1-18(29-17-19-5-4-14-28-16-19)24-8-9-25-23-7-6-20-15-26(2,30)12-10-21(20)22(23)11-13-27(24,25)3/h4-5,14,16,18,20-25,29-30H,6-13,15,17H2,1-3H3/t18-,20+,21-,22+,23+,24+,25-,26+,27+/m0/s1
• InChIKey: IJOUGOXAHMTHJO-XZGJBZQNSA-N
• XLogP: 5.58
• TPSA: 45.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.65
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (3R,5R,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-17-[(1S)-1-(pyridin-3-ylmethylamino)ethyl]-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 (3R,5R,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-17-[(1S)-1-(pyridin-3-ylmethylamino)ethyl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 169292441) is (3R,5R,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-17-[(1S)-1-(pyridin-3-ylmethylamino)ethyl]-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 (3R,5R,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-17-[(1S)-1-(pyridin-3-ylmethylamino)ethyl]-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 (3R,5R,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-17-[(1S)-1-(pyridin-3-ylmethylamino)ethyl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is C[C@H](NCc1cccnc1)[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 (3R,5R,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-17-[(1S)-1-(pyridin-3-ylmethylamino)ethyl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The InChIKey is IJOUGOXAHMTHJO-XZGJBZQNSA-N. The full InChI is InChI=1S/C27H42N2O/c1-18(29-17-19-5-4-14-28-16-19)24-8-9-25-23-7-6-20-15-26(2,30)12-10-21(20)22(23)11-13-27(24,25)3/h4-5,14,16,18,20-25,29-30H,6-13,15,17H2,1-3H3/t18-,20+,21-,22+,23+,24+,25-,26+,27+/m0/s1.

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

(3R,5R,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-17-[(1S)-1-(pyridin-3-ylmethylamino)ethyl]-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 410.65 g/mol, XLogP of 5.58, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5R,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-17-[(1S)-1-(pyridin-3-ylmethylamino)ethyl]-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 169292441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).