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

C25H36N2O — CID 45258100

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

(3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-(pyridin-2-ylmethylimino)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 45258100) has the molecular formula C25H36N2O and a molecular weight of 380.58 g/mol. Its IUPAC name is (3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-(pyridin-2-ylmethylimino)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-(pyridin-2-ylmethylimino)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol
• PubChem CID: 45258100
• Molecular Formula: C25H36N2O
• Molecular Weight: 380.58 g/mol
• Exact Mass: 380.28
• IUPAC Name: (3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-(pyridin-2-ylmethylimino)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol
• SMILES: C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)/C(=N/Cc3ccccn3)CC[C@@H]12
• InChI: InChI=1S/C25H36N2O/c1-24-12-10-19(28)15-17(24)6-7-20-21-8-9-23(25(21,2)13-11-22(20)24)27-16-18-5-3-4-14-26-18/h3-5,14,17,19-22,28H,6-13,15-16H2,1-2H3/b27-23+/t17-,19-,20-,21-,22-,24-,25-/m0/s1
• InChIKey: QEKWWDHIBUGCAO-YRHRDYSASA-N
• XLogP: 5.43
• TPSA: 45.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	380.58
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-(pyridin-2-ylmethylimino)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol (CID 45258100) is (3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-(pyridin-2-ylmethylimino)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol.

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

The canonical SMILES for (3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-(pyridin-2-ylmethylimino)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol is C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)/C(=N/Cc3ccccn3)CC[C@@H]12.

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

The InChIKey is QEKWWDHIBUGCAO-YRHRDYSASA-N. The full InChI is InChI=1S/C25H36N2O/c1-24-12-10-19(28)15-17(24)6-7-20-21-8-9-23(25(21,2)13-11-22(20)24)27-16-18-5-3-4-14-26-18/h3-5,14,17,19-22,28H,6-13,15-16H2,1-2H3/b27-23+/t17-,19-,20-,21-,22-,24-,25-/m0/s1.

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

(3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-(pyridin-2-ylmethylimino)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 380.58 g/mol, XLogP of 5.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-(pyridin-2-ylmethylimino)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 45258100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).