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

C27H39NO2 — CID 129093201

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

1-[(3S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-pyridin-3-ylpropan-1-one (PubChem CID 129093201) has the molecular formula C27H39NO2 and a molecular weight of 409.61 g/mol. Its IUPAC name is 1-[(3S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-pyridin-3-ylpropan-1-one.

Molecular Properties

• Compound Name: 1-[(3S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-pyridin-3-ylpropan-1-one
• PubChem CID: 129093201
• Molecular Formula: C27H39NO2
• Molecular Weight: 409.61 g/mol
• Exact Mass: 409.30
• IUPAC Name: 1-[(3S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-pyridin-3-ylpropan-1-one
• SMILES: C[C@]12CC[C@H]3[C@@H](CCC4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CCc1cccnc1
• InChI: InChI=1S/C27H39NO2/c1-26-13-11-20(29)16-19(26)6-7-21-22-8-9-24(27(22,2)14-12-23(21)26)25(30)10-5-18-4-3-15-28-17-18/h3-4,15,17,19-24,29H,5-14,16H2,1-2H3/t19?,20-,21-,22-,23-,24+,26-,27-/m0/s1
• InChIKey: YOAIGSZRZPYUAV-GALCUBNCSA-N
• XLogP: 5.60
• TPSA: 50.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	409.61
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-pyridin-3-ylpropan-1-one?

The IUPAC name of 1-[(3S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-pyridin-3-ylpropan-1-one (CID 129093201) is 1-[(3S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-pyridin-3-ylpropan-1-one.

What is the SMILES notation for 1-[(3S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-pyridin-3-ylpropan-1-one?

The canonical SMILES for 1-[(3S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-pyridin-3-ylpropan-1-one is C[C@]12CC[C@H]3[C@@H](CCC4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CCc1cccnc1.

What is the InChIKey of 1-[(3S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-pyridin-3-ylpropan-1-one?

The InChIKey is YOAIGSZRZPYUAV-GALCUBNCSA-N. The full InChI is InChI=1S/C27H39NO2/c1-26-13-11-20(29)16-19(26)6-7-21-22-8-9-24(27(22,2)14-12-23(21)26)25(30)10-5-18-4-3-15-28-17-18/h3-4,15,17,19-24,29H,5-14,16H2,1-2H3/t19?,20-,21-,22-,23-,24+,26-,27-/m0/s1.

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

1-[(3S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-pyridin-3-ylpropan-1-one has a molecular weight of 409.61 g/mol, XLogP of 5.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-pyridin-3-ylpropan-1-one is sourced from PubChem (CID 129093201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).