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

C28H41NO2 — CID 129091939

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

(3S,8S,9S,10R,13S,14S,17S)-17-[(2R)-2-hydroxy-4-pyridin-2-ylbutan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 129091939) has the molecular formula C28H41NO2 and a molecular weight of 423.64 g/mol. Its IUPAC name is (3S,8S,9S,10R,13S,14S,17S)-17-[(2R)-2-hydroxy-4-pyridin-2-ylbutan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (3S,8S,9S,10R,13S,14S,17S)-17-[(2R)-2-hydroxy-4-pyridin-2-ylbutan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 129091939
• Molecular Formula: C28H41NO2
• Molecular Weight: 423.64 g/mol
• Exact Mass: 423.31
• IUPAC Name: (3S,8S,9S,10R,13S,14S,17S)-17-[(2R)-2-hydroxy-4-pyridin-2-ylbutan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
• SMILES: C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2[C@](C)(O)CCc1ccccn1
• InChI: InChI=1S/C28H41NO2/c1-26-14-12-21(30)18-19(26)7-8-22-23-9-10-25(27(23,2)15-13-24(22)26)28(3,31)16-11-20-6-4-5-17-29-20/h4-7,17,21-25,30-31H,8-16,18H2,1-3H3/t21-,22-,23-,24-,25-,26-,27-,28+/m0/s1
• InChIKey: ZUXIXAHRDINMHT-HABHWETFSA-N
• XLogP: 5.71
• TPSA: 53.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.64
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3S,8S,9S,10R,13S,14S,17S)-17-[(2R)-2-hydroxy-4-pyridin-2-ylbutan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 129091939) is (3S,8S,9S,10R,13S,14S,17S)-17-[(2R)-2-hydroxy-4-pyridin-2-ylbutan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

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

The canonical SMILES for (3S,8S,9S,10R,13S,14S,17S)-17-[(2R)-2-hydroxy-4-pyridin-2-ylbutan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2[C@](C)(O)CCc1ccccn1.

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

The InChIKey is ZUXIXAHRDINMHT-HABHWETFSA-N. The full InChI is InChI=1S/C28H41NO2/c1-26-14-12-21(30)18-19(26)7-8-22-23-9-10-25(27(23,2)15-13-24(22)26)28(3,31)16-11-20-6-4-5-17-29-20/h4-7,17,21-25,30-31H,8-16,18H2,1-3H3/t21-,22-,23-,24-,25-,26-,27-,28+/m0/s1.

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

(3S,8S,9S,10R,13S,14S,17S)-17-[(2R)-2-hydroxy-4-pyridin-2-ylbutan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 423.64 g/mol, XLogP of 5.71, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,8S,9S,10R,13S,14S,17S)-17-[(2R)-2-hydroxy-4-pyridin-2-ylbutan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 129091939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).