(3S,6aR,11aS,11bR)-10,11b-dimethyl-9-[(1S)-1-[(2R,5S)-5-methylpiperidin-2-yl]ethyl]-1,2,3,4,6,6a,11,11a-octahydrobenzo[a]fluoren-3-ol

C27H39NO — CID 101306897

About (3S,6aR,11aS,11bR)-10,11b-dimethyl-9-[(1S)-1-[(2R,5S)-5-methylpiperidin-2-yl]ethyl]-1,2,3,4,6,6a,11,11a-octahydrobenzo[a]fluoren-3-ol

(3S,6aR,11aS,11bR)-10,11b-dimethyl-9-[(1S)-1-[(2R,5S)-5-methylpiperidin-2-yl]ethyl]-1,2,3,4,6,6a,11,11a-octahydrobenzo[a]fluoren-3-ol (PubChem CID 101306897) has the molecular formula C27H39NO and a molecular weight of 393.62 g/mol. Its IUPAC name is (3S,6aR,11aS,11bR)-10,11b-dimethyl-9-[(1S)-1-[(2R,5S)-5-methylpiperidin-2-yl]ethyl]-1,2,3,4,6,6a,11,11a-octahydrobenzo[a]fluoren-3-ol.

Molecular Properties

• Compound Name: (3S,6aR,11aS,11bR)-10,11b-dimethyl-9-[(1S)-1-[(2R,5S)-5-methylpiperidin-2-yl]ethyl]-1,2,3,4,6,6a,11,11a-octahydrobenzo[a]fluoren-3-ol
• PubChem CID: 101306897
• Molecular Formula: C27H39NO
• Molecular Weight: 393.62 g/mol
• Exact Mass: 393.30
• IUPAC Name: (3S,6aR,11aS,11bR)-10,11b-dimethyl-9-[(1S)-1-[(2R,5S)-5-methylpiperidin-2-yl]ethyl]-1,2,3,4,6,6a,11,11a-octahydrobenzo[a]fluoren-3-ol
• SMILES: Cc1c([C@H](C)[C@H]2CC[C@H](C)CN2)ccc2c1C[C@H]1[C@H]2CC=C2C[C@@H](O)CC[C@@]21C
• InChI: InChI=1S/C27H39NO/c1-16-5-10-26(28-15-16)18(3)21-8-9-22-23-7-6-19-13-20(29)11-12-27(19,4)25(23)14-24(22)17(21)2/h6,8-9,16,18,20,23,25-26,28-29H,5,7,10-15H2,1-4H3/t16-,18-,20-,23-,25-,26+,27-/m0/s1
• InChIKey: FSMHPYDCTDZJLV-CGARSJMXSA-N
• XLogP: 5.62
• TPSA: 32.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	393.62
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
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,6aR,11aS,11bR)-10,11b-dimethyl-9-[(1S)-1-[(2R,5S)-5-methylpiperidin-2-yl]ethyl]-1,2,3,4,6,6a,11,11a-octahydrobenzo[a]fluoren-3-ol?

The IUPAC name of (3S,6aR,11aS,11bR)-10,11b-dimethyl-9-[(1S)-1-[(2R,5S)-5-methylpiperidin-2-yl]ethyl]-1,2,3,4,6,6a,11,11a-octahydrobenzo[a]fluoren-3-ol (CID 101306897) is (3S,6aR,11aS,11bR)-10,11b-dimethyl-9-[(1S)-1-[(2R,5S)-5-methylpiperidin-2-yl]ethyl]-1,2,3,4,6,6a,11,11a-octahydrobenzo[a]fluoren-3-ol.

What is the SMILES notation for (3S,6aR,11aS,11bR)-10,11b-dimethyl-9-[(1S)-1-[(2R,5S)-5-methylpiperidin-2-yl]ethyl]-1,2,3,4,6,6a,11,11a-octahydrobenzo[a]fluoren-3-ol?

The canonical SMILES for (3S,6aR,11aS,11bR)-10,11b-dimethyl-9-[(1S)-1-[(2R,5S)-5-methylpiperidin-2-yl]ethyl]-1,2,3,4,6,6a,11,11a-octahydrobenzo[a]fluoren-3-ol is Cc1c([C@H](C)[C@H]2CC[C@H](C)CN2)ccc2c1C[C@H]1[C@H]2CC=C2C[C@@H](O)CC[C@@]21C.

What is the InChIKey of (3S,6aR,11aS,11bR)-10,11b-dimethyl-9-[(1S)-1-[(2R,5S)-5-methylpiperidin-2-yl]ethyl]-1,2,3,4,6,6a,11,11a-octahydrobenzo[a]fluoren-3-ol?

The InChIKey is FSMHPYDCTDZJLV-CGARSJMXSA-N. The full InChI is InChI=1S/C27H39NO/c1-16-5-10-26(28-15-16)18(3)21-8-9-22-23-7-6-19-13-20(29)11-12-27(19,4)25(23)14-24(22)17(21)2/h6,8-9,16,18,20,23,25-26,28-29H,5,7,10-15H2,1-4H3/t16-,18-,20-,23-,25-,26+,27-/m0/s1.

What are the key properties of (3S,6aR,11aS,11bR)-10,11b-dimethyl-9-[(1S)-1-[(2R,5S)-5-methylpiperidin-2-yl]ethyl]-1,2,3,4,6,6a,11,11a-octahydrobenzo[a]fluoren-3-ol?

(3S,6aR,11aS,11bR)-10,11b-dimethyl-9-[(1S)-1-[(2R,5S)-5-methylpiperidin-2-yl]ethyl]-1,2,3,4,6,6a,11,11a-octahydrobenzo[a]fluoren-3-ol has a molecular weight of 393.62 g/mol, XLogP of 5.62, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6aR,11aS,11bR)-10,11b-dimethyl-9-[(1S)-1-[(2R,5S)-5-methylpiperidin-2-yl]ethyl]-1,2,3,4,6,6a,11,11a-octahydrobenzo[a]fluoren-3-ol is sourced from PubChem (CID 101306897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).