(1R,2R,5S,7S,10S,11R,14R,16R,21S)-1,2,6,6,7,10-hexamethyl-16-prop-1-en-2-ylpentacyclo[12.9.0.02,11.05,10.015,21]tricosane

C32H54 — CID 143847248

About (1R,2R,5S,7S,10S,11R,14R,16R,21S)-1,2,6,6,7,10-hexamethyl-16-prop-1-en-2-ylpentacyclo[12.9.0.02,11.05,10.015,21]tricosane

(1R,2R,5S,7S,10S,11R,14R,16R,21S)-1,2,6,6,7,10-hexamethyl-16-prop-1-en-2-ylpentacyclo[12.9.0.02,11.05,10.015,21]tricosane (PubChem CID 143847248) has the molecular formula C32H54 and a molecular weight of 438.78 g/mol. Its IUPAC name is (1R,2R,5S,7S,10S,11R,14R,16R,21S)-1,2,6,6,7,10-hexamethyl-16-prop-1-en-2-ylpentacyclo[12.9.0.02,11.05,10.015,21]tricosane.

Molecular Properties

• Compound Name: (1R,2R,5S,7S,10S,11R,14R,16R,21S)-1,2,6,6,7,10-hexamethyl-16-prop-1-en-2-ylpentacyclo[12.9.0.02,11.05,10.015,21]tricosane
• PubChem CID: 143847248
• Molecular Formula: C32H54
• Molecular Weight: 438.78 g/mol
• Exact Mass: 438.42
• IUPAC Name: (1R,2R,5S,7S,10S,11R,14R,16R,21S)-1,2,6,6,7,10-hexamethyl-16-prop-1-en-2-ylpentacyclo[12.9.0.02,11.05,10.015,21]tricosane
• SMILES: C=C(C)C1CCCC[C@H]2CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](C)C(C)(C)[C@@H]5CC[C@]43C)C12
• InChI: InChI=1S/C32H54/c1-21(2)24-12-10-9-11-23-16-19-31(7)25(28(23)24)13-14-27-30(6)18-15-22(3)29(4,5)26(30)17-20-32(27,31)8/h22-28H,1,9-20H2,2-8H3/t22-,23-,24?,25+,26-,27+,28?,30-,31+,32+/m0/s1
• InChIKey: KTBDUFIOWPWSEV-ZVKNIERDSA-N
• XLogP: 9.69
• TPSA: 0.00 Ų
• Rotatable Bonds: 1
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.78
LogP ≤ 5	9.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2R,5S,7S,10S,11R,14R,16R,21S)-1,2,6,6,7,10-hexamethyl-16-prop-1-en-2-ylpentacyclo[12.9.0.02,11.05,10.015,21]tricosane?

The IUPAC name of (1R,2R,5S,7S,10S,11R,14R,16R,21S)-1,2,6,6,7,10-hexamethyl-16-prop-1-en-2-ylpentacyclo[12.9.0.02,11.05,10.015,21]tricosane (CID 143847248) is (1R,2R,5S,7S,10S,11R,14R,16R,21S)-1,2,6,6,7,10-hexamethyl-16-prop-1-en-2-ylpentacyclo[12.9.0.02,11.05,10.015,21]tricosane.

What is the SMILES notation for (1R,2R,5S,7S,10S,11R,14R,16R,21S)-1,2,6,6,7,10-hexamethyl-16-prop-1-en-2-ylpentacyclo[12.9.0.02,11.05,10.015,21]tricosane?

The canonical SMILES for (1R,2R,5S,7S,10S,11R,14R,16R,21S)-1,2,6,6,7,10-hexamethyl-16-prop-1-en-2-ylpentacyclo[12.9.0.02,11.05,10.015,21]tricosane is C=C(C)C1CCCC[C@H]2CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](C)C(C)(C)[C@@H]5CC[C@]43C)C12.

What is the InChIKey of (1R,2R,5S,7S,10S,11R,14R,16R,21S)-1,2,6,6,7,10-hexamethyl-16-prop-1-en-2-ylpentacyclo[12.9.0.02,11.05,10.015,21]tricosane?

The InChIKey is KTBDUFIOWPWSEV-ZVKNIERDSA-N. The full InChI is InChI=1S/C32H54/c1-21(2)24-12-10-9-11-23-16-19-31(7)25(28(23)24)13-14-27-30(6)18-15-22(3)29(4,5)26(30)17-20-32(27,31)8/h22-28H,1,9-20H2,2-8H3/t22-,23-,24?,25+,26-,27+,28?,30-,31+,32+/m0/s1.

What are the key properties of (1R,2R,5S,7S,10S,11R,14R,16R,21S)-1,2,6,6,7,10-hexamethyl-16-prop-1-en-2-ylpentacyclo[12.9.0.02,11.05,10.015,21]tricosane?

(1R,2R,5S,7S,10S,11R,14R,16R,21S)-1,2,6,6,7,10-hexamethyl-16-prop-1-en-2-ylpentacyclo[12.9.0.02,11.05,10.015,21]tricosane has a molecular weight of 438.78 g/mol, XLogP of 9.69, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,5S,7S,10S,11R,14R,16R,21S)-1,2,6,6,7,10-hexamethyl-16-prop-1-en-2-ylpentacyclo[12.9.0.02,11.05,10.015,21]tricosane is sourced from PubChem (CID 143847248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).