(1S,2S,6S,9R,10S,11S,14S,15R,20S,23R,24R)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-17-en-20-ol

C27H43NO — CID 162976863

About (1S,2S,6S,9R,10S,11S,14S,15R,20S,23R,24R)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-17-en-20-ol

(1S,2S,6S,9R,10S,11S,14S,15R,20S,23R,24R)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-17-en-20-ol (PubChem CID 162976863) has the molecular formula C27H43NO and a molecular weight of 397.65 g/mol. Its IUPAC name is (1S,2S,6S,9R,10S,11S,14S,15R,20S,23R,24R)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-17-en-20-ol.

Molecular Properties

• Compound Name: (1S,2S,6S,9R,10S,11S,14S,15R,20S,23R,24R)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-17-en-20-ol
• PubChem CID: 162976863
• Molecular Formula: C27H43NO
• Molecular Weight: 397.65 g/mol
• Exact Mass: 397.33
• IUPAC Name: (1S,2S,6S,9R,10S,11S,14S,15R,20S,23R,24R)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-17-en-20-ol
• SMILES: C[C@H]1CC[C@@H]2[C@@H](C)[C@H]3CC[C@@H]4[C@H](C[C@@H]5[C@@H]4CC=C4C[C@@H](O)CC[C@@]45C)[C@@H]3CN2C1
• InChI: InChI=1S/C27H43NO/c1-16-4-9-26-17(2)20-7-8-21-22-6-5-18-12-19(29)10-11-27(18,3)25(22)13-23(21)24(20)15-28(26)14-16/h5,16-17,19-26,29H,4,6-15H2,1-3H3/t16-,17-,19-,20+,21-,22+,23-,24+,25+,26+,27-/m0/s1
• InChIKey: BMMRSXNAPFQLLU-QHSHMIJLSA-N
• XLogP: 5.51
• TPSA: 23.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	397.65
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
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 (1S,2S,6S,9R,10S,11S,14S,15R,20S,23R,24R)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-17-en-20-ol?

The IUPAC name of (1S,2S,6S,9R,10S,11S,14S,15R,20S,23R,24R)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-17-en-20-ol (CID 162976863) is (1S,2S,6S,9R,10S,11S,14S,15R,20S,23R,24R)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-17-en-20-ol.

What is the SMILES notation for (1S,2S,6S,9R,10S,11S,14S,15R,20S,23R,24R)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-17-en-20-ol?

The canonical SMILES for (1S,2S,6S,9R,10S,11S,14S,15R,20S,23R,24R)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-17-en-20-ol is C[C@H]1CC[C@@H]2[C@@H](C)[C@H]3CC[C@@H]4[C@H](C[C@@H]5[C@@H]4CC=C4C[C@@H](O)CC[C@@]45C)[C@@H]3CN2C1.

What is the InChIKey of (1S,2S,6S,9R,10S,11S,14S,15R,20S,23R,24R)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-17-en-20-ol?

The InChIKey is BMMRSXNAPFQLLU-QHSHMIJLSA-N. The full InChI is InChI=1S/C27H43NO/c1-16-4-9-26-17(2)20-7-8-21-22-6-5-18-12-19(29)10-11-27(18,3)25(22)13-23(21)24(20)15-28(26)14-16/h5,16-17,19-26,29H,4,6-15H2,1-3H3/t16-,17-,19-,20+,21-,22+,23-,24+,25+,26+,27-/m0/s1.

What are the key properties of (1S,2S,6S,9R,10S,11S,14S,15R,20S,23R,24R)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-17-en-20-ol?

(1S,2S,6S,9R,10S,11S,14S,15R,20S,23R,24R)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-17-en-20-ol has a molecular weight of 397.65 g/mol, XLogP of 5.51, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,6S,9R,10S,11S,14S,15R,20S,23R,24R)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-17-en-20-ol is sourced from PubChem (CID 162976863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).