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

C28H42FNO2 — CID 129091950

About (3S,8R,9S,10S,13S,14S,17S)-17-[(2R)-4-(6-fluoro-3-pyridinyl)-2-hydroxybutan-2-yl]-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,8R,9S,10S,13S,14S,17S)-17-[(2R)-4-(6-fluoro-3-pyridinyl)-2-hydroxybutan-2-yl]-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 129091950) has the molecular formula C28H42FNO2 and a molecular weight of 443.65 g/mol. Its IUPAC name is (3S,8R,9S,10S,13S,14S,17S)-17-[(2R)-4-(6-fluoro-3-pyridinyl)-2-hydroxybutan-2-yl]-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,8R,9S,10S,13S,14S,17S)-17-[(2R)-4-(6-fluoro-3-pyridinyl)-2-hydroxybutan-2-yl]-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: 129091950
• Molecular Formula: C28H42FNO2
• Molecular Weight: 443.65 g/mol
• Exact Mass: 443.32
• IUPAC Name: (3S,8R,9S,10S,13S,14S,17S)-17-[(2R)-4-(6-fluoro-3-pyridinyl)-2-hydroxybutan-2-yl]-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: C[C@]12CC[C@H]3[C@@H](CCC4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2[C@](C)(O)CCc1ccc(F)nc1
• InChI: InChI=1S/C28H42FNO2/c1-26-13-11-20(31)16-19(26)5-6-21-22-7-8-24(27(22,2)14-12-23(21)26)28(3,32)15-10-18-4-9-25(29)30-17-18/h4,9,17,19-24,31-32H,5-8,10-16H2,1-3H3/t19?,20-,21-,22-,23-,24-,26-,27-,28+/m0/s1
• InChIKey: ONWNLYRIIRYPQA-JVBSBWMXSA-N
• XLogP: 5.92
• TPSA: 53.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.65
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,8R,9S,10S,13S,14S,17S)-17-[(2R)-4-(6-fluoro-3-pyridinyl)-2-hydroxybutan-2-yl]-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,8R,9S,10S,13S,14S,17S)-17-[(2R)-4-(6-fluoro-3-pyridinyl)-2-hydroxybutan-2-yl]-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 129091950) is (3S,8R,9S,10S,13S,14S,17S)-17-[(2R)-4-(6-fluoro-3-pyridinyl)-2-hydroxybutan-2-yl]-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,8R,9S,10S,13S,14S,17S)-17-[(2R)-4-(6-fluoro-3-pyridinyl)-2-hydroxybutan-2-yl]-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,8R,9S,10S,13S,14S,17S)-17-[(2R)-4-(6-fluoro-3-pyridinyl)-2-hydroxybutan-2-yl]-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 C[C@]12CC[C@H]3[C@@H](CCC4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2[C@](C)(O)CCc1ccc(F)nc1.

What is the InChIKey of (3S,8R,9S,10S,13S,14S,17S)-17-[(2R)-4-(6-fluoro-3-pyridinyl)-2-hydroxybutan-2-yl]-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 ONWNLYRIIRYPQA-JVBSBWMXSA-N. The full InChI is InChI=1S/C28H42FNO2/c1-26-13-11-20(31)16-19(26)5-6-21-22-7-8-24(27(22,2)14-12-23(21)26)28(3,32)15-10-18-4-9-25(29)30-17-18/h4,9,17,19-24,31-32H,5-8,10-16H2,1-3H3/t19?,20-,21-,22-,23-,24-,26-,27-,28+/m0/s1.

What are the key properties of (3S,8R,9S,10S,13S,14S,17S)-17-[(2R)-4-(6-fluoro-3-pyridinyl)-2-hydroxybutan-2-yl]-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,8R,9S,10S,13S,14S,17S)-17-[(2R)-4-(6-fluoro-3-pyridinyl)-2-hydroxybutan-2-yl]-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 443.65 g/mol, XLogP of 5.92, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,8R,9S,10S,13S,14S,17S)-17-[(2R)-4-(6-fluoro-3-pyridinyl)-2-hydroxybutan-2-yl]-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 129091950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).