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

C25H33NO — CID 10248168

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

(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-(pyridin-2-ylmethyl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 10248168) has the molecular formula C25H33NO and a molecular weight of 363.55 g/mol. Its IUPAC name is (3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-(pyridin-2-ylmethyl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-(pyridin-2-ylmethyl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 10248168
• Molecular Formula: C25H33NO
• Molecular Weight: 363.55 g/mol
• Exact Mass: 363.26
• IUPAC Name: (3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-(pyridin-2-ylmethyl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
• SMILES: C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(Cc3ccccn3)=CC[C@@H]12
• InChI: InChI=1S/C25H33NO/c1-24-12-10-20(27)16-18(24)6-8-21-22-9-7-17(15-19-5-3-4-14-26-19)25(22,2)13-11-23(21)24/h3-7,14,20-23,27H,8-13,15-16H2,1-2H3/t20-,21-,22-,23-,24-,25+/m0/s1
• InChIKey: LYEZZXKWQAOTRN-QXMOZHRRSA-N
• XLogP: 5.48
• TPSA: 33.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	363.55
LogP ≤ 5	5.48
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,8R,9S,10R,13S,14S)-10,13-dimethyl-17-(pyridin-2-ylmethyl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol?

The IUPAC name of (3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-(pyridin-2-ylmethyl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 10248168) is (3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-(pyridin-2-ylmethyl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol.

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

The canonical SMILES for (3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-(pyridin-2-ylmethyl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol is C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(Cc3ccccn3)=CC[C@@H]12.

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

The InChIKey is LYEZZXKWQAOTRN-QXMOZHRRSA-N. The full InChI is InChI=1S/C25H33NO/c1-24-12-10-20(27)16-18(24)6-8-21-22-9-7-17(15-19-5-3-4-14-26-19)25(22,2)13-11-23(21)24/h3-7,14,20-23,27H,8-13,15-16H2,1-2H3/t20-,21-,22-,23-,24-,25+/m0/s1.

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

(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-(pyridin-2-ylmethyl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 363.55 g/mol, XLogP of 5.48, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-(pyridin-2-ylmethyl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 10248168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).