(1R,2R,4S,9R,11R,14R,15R,18S,20R)-1,2,8,8,15,19,19-heptamethyl-5-methylidenepentacyclo[12.8.0.02,11.04,9.015,20]docosan-18-ol

C30H50O — CID 10025514

About (1R,2R,4S,9R,11R,14R,15R,18S,20R)-1,2,8,8,15,19,19-heptamethyl-5-methylidenepentacyclo[12.8.0.02,11.04,9.015,20]docosan-18-ol

(1R,2R,4S,9R,11R,14R,15R,18S,20R)-1,2,8,8,15,19,19-heptamethyl-5-methylidenepentacyclo[12.8.0.02,11.04,9.015,20]docosan-18-ol (PubChem CID 10025514) has the molecular formula C30H50O and a molecular weight of 426.73 g/mol. Its IUPAC name is (1R,2R,4S,9R,11R,14R,15R,18S,20R)-1,2,8,8,15,19,19-heptamethyl-5-methylidenepentacyclo[12.8.0.02,11.04,9.015,20]docosan-18-ol.

Molecular Properties

• Compound Name: (1R,2R,4S,9R,11R,14R,15R,18S,20R)-1,2,8,8,15,19,19-heptamethyl-5-methylidenepentacyclo[12.8.0.02,11.04,9.015,20]docosan-18-ol
• PubChem CID: 10025514
• Molecular Formula: C30H50O
• Molecular Weight: 426.73 g/mol
• Exact Mass: 426.39
• IUPAC Name: (1R,2R,4S,9R,11R,14R,15R,18S,20R)-1,2,8,8,15,19,19-heptamethyl-5-methylidenepentacyclo[12.8.0.02,11.04,9.015,20]docosan-18-ol
• SMILES: C=C1CCC(C)(C)[C@@H]2C[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)C[C@H]12
• InChI: InChI=1S/C30H50O/c1-19-11-14-26(2,3)22-17-20-9-10-24-28(6)15-13-25(31)27(4,5)23(28)12-16-29(24,7)30(20,8)18-21(19)22/h20-25,31H,1,9-18H2,2-8H3/t20-,21-,22-,23+,24-,25+,28+,29-,30-/m1/s1
• InChIKey: WZNULLZQWFAQJO-PNZOOJBUSA-N
• XLogP: 8.02
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.73
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S,9R,11R,14R,15R,18S,20R)-1,2,8,8,15,19,19-heptamethyl-5-methylidenepentacyclo[12.8.0.02,11.04,9.015,20]docosan-18-ol?

The IUPAC name of (1R,2R,4S,9R,11R,14R,15R,18S,20R)-1,2,8,8,15,19,19-heptamethyl-5-methylidenepentacyclo[12.8.0.02,11.04,9.015,20]docosan-18-ol (CID 10025514) is (1R,2R,4S,9R,11R,14R,15R,18S,20R)-1,2,8,8,15,19,19-heptamethyl-5-methylidenepentacyclo[12.8.0.02,11.04,9.015,20]docosan-18-ol.

What is the SMILES notation for (1R,2R,4S,9R,11R,14R,15R,18S,20R)-1,2,8,8,15,19,19-heptamethyl-5-methylidenepentacyclo[12.8.0.02,11.04,9.015,20]docosan-18-ol?

The canonical SMILES for (1R,2R,4S,9R,11R,14R,15R,18S,20R)-1,2,8,8,15,19,19-heptamethyl-5-methylidenepentacyclo[12.8.0.02,11.04,9.015,20]docosan-18-ol is C=C1CCC(C)(C)[C@@H]2C[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)C[C@H]12.

What is the InChIKey of (1R,2R,4S,9R,11R,14R,15R,18S,20R)-1,2,8,8,15,19,19-heptamethyl-5-methylidenepentacyclo[12.8.0.02,11.04,9.015,20]docosan-18-ol?

The InChIKey is WZNULLZQWFAQJO-PNZOOJBUSA-N. The full InChI is InChI=1S/C30H50O/c1-19-11-14-26(2,3)22-17-20-9-10-24-28(6)15-13-25(31)27(4,5)23(28)12-16-29(24,7)30(20,8)18-21(19)22/h20-25,31H,1,9-18H2,2-8H3/t20-,21-,22-,23+,24-,25+,28+,29-,30-/m1/s1.

What are the key properties of (1R,2R,4S,9R,11R,14R,15R,18S,20R)-1,2,8,8,15,19,19-heptamethyl-5-methylidenepentacyclo[12.8.0.02,11.04,9.015,20]docosan-18-ol?

(1R,2R,4S,9R,11R,14R,15R,18S,20R)-1,2,8,8,15,19,19-heptamethyl-5-methylidenepentacyclo[12.8.0.02,11.04,9.015,20]docosan-18-ol has a molecular weight of 426.73 g/mol, XLogP of 8.02, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,4S,9R,11R,14R,15R,18S,20R)-1,2,8,8,15,19,19-heptamethyl-5-methylidenepentacyclo[12.8.0.02,11.04,9.015,20]docosan-18-ol is sourced from PubChem (CID 10025514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).