(3R,6S,7S,8S,11S,12S,16R)-15-[(2R)-6-hydroxy-6-methylhept-4-en-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol

C29H48O2 — CID 171319640

About (3R,6S,7S,8S,11S,12S,16R)-15-[(2R)-6-hydroxy-6-methylhept-4-en-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol

(3R,6S,7S,8S,11S,12S,16R)-15-[(2R)-6-hydroxy-6-methylhept-4-en-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol (PubChem CID 171319640) has the molecular formula C29H48O2 and a molecular weight of 428.70 g/mol. Its IUPAC name is (3R,6S,7S,8S,11S,12S,16R)-15-[(2R)-6-hydroxy-6-methylhept-4-en-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol.

Molecular Properties

• Compound Name: (3R,6S,7S,8S,11S,12S,16R)-15-[(2R)-6-hydroxy-6-methylhept-4-en-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
• PubChem CID: 171319640
• Molecular Formula: C29H48O2
• Molecular Weight: 428.70 g/mol
• Exact Mass: 428.37
• IUPAC Name: (3R,6S,7S,8S,11S,12S,16R)-15-[(2R)-6-hydroxy-6-methylhept-4-en-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
• SMILES: C[C@@H]1[C@@H](O)CC[C@]23CC24CC[C@]2(C)C([C@H](C)CC=CC(C)(C)O)CC[C@@]2(C)[C@@H]4CC[C@@H]13
• InChI: InChI=1S/C29H48O2/c1-19(8-7-13-25(3,4)31)21-11-14-27(6)24-10-9-22-20(2)23(30)12-15-28(22)18-29(24,28)17-16-26(21,27)5/h7,13,19-24,30-31H,8-12,14-18H2,1-6H3/t19-,20+,21?,22+,23+,24+,26-,27+,28-,29?/m1/s1
• InChIKey: KOFMMFYDTYVKTQ-XTMMQUHCSA-N
• XLogP: 6.75
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.70
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	2
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 (3R,6S,7S,8S,11S,12S,16R)-15-[(2R)-6-hydroxy-6-methylhept-4-en-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol?

The IUPAC name of (3R,6S,7S,8S,11S,12S,16R)-15-[(2R)-6-hydroxy-6-methylhept-4-en-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol (CID 171319640) is (3R,6S,7S,8S,11S,12S,16R)-15-[(2R)-6-hydroxy-6-methylhept-4-en-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol.

What is the SMILES notation for (3R,6S,7S,8S,11S,12S,16R)-15-[(2R)-6-hydroxy-6-methylhept-4-en-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol?

The canonical SMILES for (3R,6S,7S,8S,11S,12S,16R)-15-[(2R)-6-hydroxy-6-methylhept-4-en-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol is C[C@@H]1[C@@H](O)CC[C@]23CC24CC[C@]2(C)C([C@H](C)CC=CC(C)(C)O)CC[C@@]2(C)[C@@H]4CC[C@@H]13.

What is the InChIKey of (3R,6S,7S,8S,11S,12S,16R)-15-[(2R)-6-hydroxy-6-methylhept-4-en-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol?

The InChIKey is KOFMMFYDTYVKTQ-XTMMQUHCSA-N. The full InChI is InChI=1S/C29H48O2/c1-19(8-7-13-25(3,4)31)21-11-14-27(6)24-10-9-22-20(2)23(30)12-15-28(22)18-29(24,28)17-16-26(21,27)5/h7,13,19-24,30-31H,8-12,14-18H2,1-6H3/t19-,20+,21?,22+,23+,24+,26-,27+,28-,29?/m1/s1.

What are the key properties of (3R,6S,7S,8S,11S,12S,16R)-15-[(2R)-6-hydroxy-6-methylhept-4-en-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol?

(3R,6S,7S,8S,11S,12S,16R)-15-[(2R)-6-hydroxy-6-methylhept-4-en-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol has a molecular weight of 428.70 g/mol, XLogP of 6.75, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6S,7S,8S,11S,12S,16R)-15-[(2R)-6-hydroxy-6-methylhept-4-en-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol is sourced from PubChem (CID 171319640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).