(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(3S)-7-methyloct-1-en-3-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol

C31H52O — CID 148919400

About (1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(3S)-7-methyloct-1-en-3-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol

(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(3S)-7-methyloct-1-en-3-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol (PubChem CID 148919400) has the molecular formula C31H52O and a molecular weight of 440.76 g/mol. Its IUPAC name is (1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(3S)-7-methyloct-1-en-3-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol.

Molecular Properties

• Compound Name: (1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(3S)-7-methyloct-1-en-3-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
• PubChem CID: 148919400
• Molecular Formula: C31H52O
• Molecular Weight: 440.76 g/mol
• Exact Mass: 440.40
• IUPAC Name: (1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(3S)-7-methyloct-1-en-3-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
• SMILES: C=C[C@H](CCCC(C)C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C
• InChI: InChI=1S/C31H52O/c1-8-22(11-9-10-21(2)3)23-14-16-29(7)25-13-12-24-27(4,5)26(32)15-17-30(24)20-31(25,30)19-18-28(23,29)6/h8,21-26,32H,1,9-20H2,2-7H3/t22-,23-,24+,25+,26+,28-,29+,30-,31+/m1/s1
• InChIKey: HDJNEBJXWDVTNZ-UEBIAWITSA-N
• XLogP: 8.41
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.76
LogP ≤ 5	8.41
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 (1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(3S)-7-methyloct-1-en-3-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol?

The IUPAC name of (1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(3S)-7-methyloct-1-en-3-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol (CID 148919400) is (1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(3S)-7-methyloct-1-en-3-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol.

What is the SMILES notation for (1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(3S)-7-methyloct-1-en-3-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol?

The canonical SMILES for (1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(3S)-7-methyloct-1-en-3-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol is C=C[C@H](CCCC(C)C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C.

What is the InChIKey of (1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(3S)-7-methyloct-1-en-3-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol?

The InChIKey is HDJNEBJXWDVTNZ-UEBIAWITSA-N. The full InChI is InChI=1S/C31H52O/c1-8-22(11-9-10-21(2)3)23-14-16-29(7)25-13-12-24-27(4,5)26(32)15-17-30(24)20-31(25,30)19-18-28(23,29)6/h8,21-26,32H,1,9-20H2,2-7H3/t22-,23-,24+,25+,26+,28-,29+,30-,31+/m1/s1.

What are the key properties of (1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(3S)-7-methyloct-1-en-3-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol?

(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(3S)-7-methyloct-1-en-3-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol has a molecular weight of 440.76 g/mol, XLogP of 8.41, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(3S)-7-methyloct-1-en-3-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol is sourced from PubChem (CID 148919400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).