(1S,2S,6R,7S,9S,12S,13R)-6-[(3R)-3-(3-benzyltriazol-3-ium-1-yl)butyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-ol bromide

C35H50BrN3O2 — CID 56942833

About (1S,2S,6R,7S,9S,12S,13R)-6-[(3R)-3-(3-benzyltriazol-3-ium-1-yl)butyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-ol bromide

(1S,2S,6R,7S,9S,12S,13R)-6-[(3R)-3-(3-benzyltriazol-3-ium-1-yl)butyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-ol bromide (PubChem CID 56942833) has the molecular formula C35H50BrN3O2 and a molecular weight of 624.71 g/mol. Its IUPAC name is (1S,2S,6R,7S,9S,12S,13R)-6-[(3R)-3-(3-benzyltriazol-3-ium-1-yl)butyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-ol bromide.

Molecular Properties

• Compound Name: (1S,2S,6R,7S,9S,12S,13R)-6-[(3R)-3-(3-benzyltriazol-3-ium-1-yl)butyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-ol bromide
• PubChem CID: 56942833
• Molecular Formula: C35H50BrN3O2
• Molecular Weight: 624.71 g/mol
• Exact Mass: 623.31
• IUPAC Name: (1S,2S,6R,7S,9S,12S,13R)-6-[(3R)-3-(3-benzyltriazol-3-ium-1-yl)butyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-ol bromide
• SMILES: CC1C2C(C[C@H]3[C@@H]4CC=C5CC(O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]1CC[C@@H](C)n1cc[n+](Cc2ccccc2)n1.[Br-]
• InChI: InChI=1S/C35H50N3O2.BrH/c1-23(38-19-18-37(36-38)22-25-8-6-5-7-9-25)10-13-31-24(2)33-32(40-31)21-30-28-12-11-26-20-27(39)14-16-34(26,3)29(28)15-17-35(30,33)4;/h5-9,11,18-19,23-24,27-33,39H,10,12-17,20-22H2,1-4H3;1H/q+1;/p-1/t23-,24?,27?,28-,29+,30+,31-,32?,33?,34+,35+;/m1./s1
• InChIKey: IVZPYHKEODRDNE-KGEWRSJBSA-M
• XLogP: 3.52
• TPSA: 51.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.71
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,7S,9S,12S,13R)-6-[(3R)-3-(3-benzyltriazol-3-ium-1-yl)butyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-ol bromide?

The IUPAC name of (1S,2S,6R,7S,9S,12S,13R)-6-[(3R)-3-(3-benzyltriazol-3-ium-1-yl)butyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-ol bromide (CID 56942833) is (1S,2S,6R,7S,9S,12S,13R)-6-[(3R)-3-(3-benzyltriazol-3-ium-1-yl)butyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-ol bromide.

What is the SMILES notation for (1S,2S,6R,7S,9S,12S,13R)-6-[(3R)-3-(3-benzyltriazol-3-ium-1-yl)butyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-ol bromide?

The canonical SMILES for (1S,2S,6R,7S,9S,12S,13R)-6-[(3R)-3-(3-benzyltriazol-3-ium-1-yl)butyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-ol bromide is CC1C2C(C[C@H]3[C@@H]4CC=C5CC(O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]1CC[C@@H](C)n1cc[n+](Cc2ccccc2)n1.[Br-].

What is the InChIKey of (1S,2S,6R,7S,9S,12S,13R)-6-[(3R)-3-(3-benzyltriazol-3-ium-1-yl)butyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-ol bromide?

The InChIKey is IVZPYHKEODRDNE-KGEWRSJBSA-M. The full InChI is InChI=1S/C35H50N3O2.BrH/c1-23(38-19-18-37(36-38)22-25-8-6-5-7-9-25)10-13-31-24(2)33-32(40-31)21-30-28-12-11-26-20-27(39)14-16-34(26,3)29(28)15-17-35(30,33)4;/h5-9,11,18-19,23-24,27-33,39H,10,12-17,20-22H2,1-4H3;1H/q+1;/p-1/t23-,24?,27?,28-,29+,30+,31-,32?,33?,34+,35+;/m1./s1.

What are the key properties of (1S,2S,6R,7S,9S,12S,13R)-6-[(3R)-3-(3-benzyltriazol-3-ium-1-yl)butyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-ol bromide?

(1S,2S,6R,7S,9S,12S,13R)-6-[(3R)-3-(3-benzyltriazol-3-ium-1-yl)butyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-ol bromide has a molecular weight of 624.71 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,6R,7S,9S,12S,13R)-6-[(3R)-3-(3-benzyltriazol-3-ium-1-yl)butyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-ol bromide is sourced from PubChem (CID 56942833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).