(3S,4aR,6aS,6bS,9R,10R,10aR,11aR,11bR)-9-[(1S)-1-[(2R,5S)-1,5-dimethylpiperidin-2-yl]ethyl]-3-hydroxy-10,11b-dimethyl-2,3,4,4a,6,6a,6b,7,8,9,10,10a,11,11a-tetradecahydro-1H-benzo[a]fluoren-5-one

C28H47NO2 — CID 162984240

About (3S,4aR,6aS,6bS,9R,10R,10aR,11aR,11bR)-9-[(1S)-1-[(2R,5S)-1,5-dimethylpiperidin-2-yl]ethyl]-3-hydroxy-10,11b-dimethyl-2,3,4,4a,6,6a,6b,7,8,9,10,10a,11,11a-tetradecahydro-1H-benzo[a]fluoren-5-one

(3S,4aR,6aS,6bS,9R,10R,10aR,11aR,11bR)-9-[(1S)-1-[(2R,5S)-1,5-dimethylpiperidin-2-yl]ethyl]-3-hydroxy-10,11b-dimethyl-2,3,4,4a,6,6a,6b,7,8,9,10,10a,11,11a-tetradecahydro-1H-benzo[a]fluoren-5-one (PubChem CID 162984240) has the molecular formula C28H47NO2 and a molecular weight of 429.69 g/mol. Its IUPAC name is (3S,4aR,6aS,6bS,9R,10R,10aR,11aR,11bR)-9-[(1S)-1-[(2R,5S)-1,5-dimethylpiperidin-2-yl]ethyl]-3-hydroxy-10,11b-dimethyl-2,3,4,4a,6,6a,6b,7,8,9,10,10a,11,11a-tetradecahydro-1H-benzo[a]fluoren-5-one.

Molecular Properties

• Compound Name: (3S,4aR,6aS,6bS,9R,10R,10aR,11aR,11bR)-9-[(1S)-1-[(2R,5S)-1,5-dimethylpiperidin-2-yl]ethyl]-3-hydroxy-10,11b-dimethyl-2,3,4,4a,6,6a,6b,7,8,9,10,10a,11,11a-tetradecahydro-1H-benzo[a]fluoren-5-one
• PubChem CID: 162984240
• Molecular Formula: C28H47NO2
• Molecular Weight: 429.69 g/mol
• Exact Mass: 429.36
• IUPAC Name: (3S,4aR,6aS,6bS,9R,10R,10aR,11aR,11bR)-9-[(1S)-1-[(2R,5S)-1,5-dimethylpiperidin-2-yl]ethyl]-3-hydroxy-10,11b-dimethyl-2,3,4,4a,6,6a,6b,7,8,9,10,10a,11,11a-tetradecahydro-1H-benzo[a]fluoren-5-one
• SMILES: C[C@H]1CC[C@H]([C@@H](C)[C@@H]2CC[C@H]3[C@H](C[C@@H]4[C@H]3CC(=O)[C@@H]3C[C@@H](O)CC[C@]43C)[C@H]2C)N(C)C1
• InChI: InChI=1S/C28H47NO2/c1-16-6-9-26(29(5)15-16)18(3)20-7-8-21-22(17(20)2)13-24-23(21)14-27(31)25-12-19(30)10-11-28(24,25)4/h16-26,30H,6-15H2,1-5H3/t16-,17-,18-,19-,20+,21-,22+,23-,24+,25-,26+,28+/m0/s1
• InChIKey: UBMXONPUBFQLKA-GXMPBRITSA-N
• XLogP: 5.41
• TPSA: 40.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.69
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (3S,4aR,6aS,6bS,9R,10R,10aR,11aR,11bR)-9-[(1S)-1-[(2R,5S)-1,5-dimethylpiperidin-2-yl]ethyl]-3-hydroxy-10,11b-dimethyl-2,3,4,4a,6,6a,6b,7,8,9,10,10a,11,11a-tetradecahydro-1H-benzo[a]fluoren-5-one?

The IUPAC name of (3S,4aR,6aS,6bS,9R,10R,10aR,11aR,11bR)-9-[(1S)-1-[(2R,5S)-1,5-dimethylpiperidin-2-yl]ethyl]-3-hydroxy-10,11b-dimethyl-2,3,4,4a,6,6a,6b,7,8,9,10,10a,11,11a-tetradecahydro-1H-benzo[a]fluoren-5-one (CID 162984240) is (3S,4aR,6aS,6bS,9R,10R,10aR,11aR,11bR)-9-[(1S)-1-[(2R,5S)-1,5-dimethylpiperidin-2-yl]ethyl]-3-hydroxy-10,11b-dimethyl-2,3,4,4a,6,6a,6b,7,8,9,10,10a,11,11a-tetradecahydro-1H-benzo[a]fluoren-5-one.

What is the SMILES notation for (3S,4aR,6aS,6bS,9R,10R,10aR,11aR,11bR)-9-[(1S)-1-[(2R,5S)-1,5-dimethylpiperidin-2-yl]ethyl]-3-hydroxy-10,11b-dimethyl-2,3,4,4a,6,6a,6b,7,8,9,10,10a,11,11a-tetradecahydro-1H-benzo[a]fluoren-5-one?

The canonical SMILES for (3S,4aR,6aS,6bS,9R,10R,10aR,11aR,11bR)-9-[(1S)-1-[(2R,5S)-1,5-dimethylpiperidin-2-yl]ethyl]-3-hydroxy-10,11b-dimethyl-2,3,4,4a,6,6a,6b,7,8,9,10,10a,11,11a-tetradecahydro-1H-benzo[a]fluoren-5-one is C[C@H]1CC[C@H]([C@@H](C)[C@@H]2CC[C@H]3[C@H](C[C@@H]4[C@H]3CC(=O)[C@@H]3C[C@@H](O)CC[C@]43C)[C@H]2C)N(C)C1.

What is the InChIKey of (3S,4aR,6aS,6bS,9R,10R,10aR,11aR,11bR)-9-[(1S)-1-[(2R,5S)-1,5-dimethylpiperidin-2-yl]ethyl]-3-hydroxy-10,11b-dimethyl-2,3,4,4a,6,6a,6b,7,8,9,10,10a,11,11a-tetradecahydro-1H-benzo[a]fluoren-5-one?

The InChIKey is UBMXONPUBFQLKA-GXMPBRITSA-N. The full InChI is InChI=1S/C28H47NO2/c1-16-6-9-26(29(5)15-16)18(3)20-7-8-21-22(17(20)2)13-24-23(21)14-27(31)25-12-19(30)10-11-28(24,25)4/h16-26,30H,6-15H2,1-5H3/t16-,17-,18-,19-,20+,21-,22+,23-,24+,25-,26+,28+/m0/s1.

What are the key properties of (3S,4aR,6aS,6bS,9R,10R,10aR,11aR,11bR)-9-[(1S)-1-[(2R,5S)-1,5-dimethylpiperidin-2-yl]ethyl]-3-hydroxy-10,11b-dimethyl-2,3,4,4a,6,6a,6b,7,8,9,10,10a,11,11a-tetradecahydro-1H-benzo[a]fluoren-5-one?

(3S,4aR,6aS,6bS,9R,10R,10aR,11aR,11bR)-9-[(1S)-1-[(2R,5S)-1,5-dimethylpiperidin-2-yl]ethyl]-3-hydroxy-10,11b-dimethyl-2,3,4,4a,6,6a,6b,7,8,9,10,10a,11,11a-tetradecahydro-1H-benzo[a]fluoren-5-one has a molecular weight of 429.69 g/mol, XLogP of 5.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4aR,6aS,6bS,9R,10R,10aR,11aR,11bR)-9-[(1S)-1-[(2R,5S)-1,5-dimethylpiperidin-2-yl]ethyl]-3-hydroxy-10,11b-dimethyl-2,3,4,4a,6,6a,6b,7,8,9,10,10a,11,11a-tetradecahydro-1H-benzo[a]fluoren-5-one is sourced from PubChem (CID 162984240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).