(1S,3S,8R,11S,12S,15R,16R)-15-[(2R)-1-hydroxy-6-methylhepta-3,6-dien-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-en-6-one

C30H44O2 — CID 162922379

About (1S,3S,8R,11S,12S,15R,16R)-15-[(2R)-1-hydroxy-6-methylhepta-3,6-dien-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-en-6-one

(1S,3S,8R,11S,12S,15R,16R)-15-[(2R)-1-hydroxy-6-methylhepta-3,6-dien-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-en-6-one (PubChem CID 162922379) has the molecular formula C30H44O2 and a molecular weight of 436.68 g/mol. Its IUPAC name is (1S,3S,8R,11S,12S,15R,16R)-15-[(2R)-1-hydroxy-6-methylhepta-3,6-dien-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-en-6-one.

Molecular Properties

• Compound Name: (1S,3S,8R,11S,12S,15R,16R)-15-[(2R)-1-hydroxy-6-methylhepta-3,6-dien-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-en-6-one
• PubChem CID: 162922379
• Molecular Formula: C30H44O2
• Molecular Weight: 436.68 g/mol
• Exact Mass: 436.33
• IUPAC Name: (1S,3S,8R,11S,12S,15R,16R)-15-[(2R)-1-hydroxy-6-methylhepta-3,6-dien-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-en-6-one
• SMILES: C=C(C)CC=C[C@@H](CO)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)C=C[C@@]45C[C@@]35CC[C@]12C
• InChI: InChI=1S/C30H44O2/c1-20(2)8-7-9-21(18-31)22-12-14-28(6)24-11-10-23-26(3,4)25(32)13-15-29(23)19-30(24,29)17-16-27(22,28)5/h7,9,13,15,21-24,31H,1,8,10-12,14,16-19H2,2-6H3/t21-,22+,23-,24-,27+,28-,29+,30-/m0/s1
• InChIKey: JKNUAJLRQVKBPW-PYFPDXFRSA-N
• XLogP: 6.90
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.68
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	1
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 (1S,3S,8R,11S,12S,15R,16R)-15-[(2R)-1-hydroxy-6-methylhepta-3,6-dien-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-en-6-one?

The IUPAC name of (1S,3S,8R,11S,12S,15R,16R)-15-[(2R)-1-hydroxy-6-methylhepta-3,6-dien-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-en-6-one (CID 162922379) is (1S,3S,8R,11S,12S,15R,16R)-15-[(2R)-1-hydroxy-6-methylhepta-3,6-dien-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-en-6-one.

What is the SMILES notation for (1S,3S,8R,11S,12S,15R,16R)-15-[(2R)-1-hydroxy-6-methylhepta-3,6-dien-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-en-6-one?

The canonical SMILES for (1S,3S,8R,11S,12S,15R,16R)-15-[(2R)-1-hydroxy-6-methylhepta-3,6-dien-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-en-6-one is C=C(C)CC=C[C@@H](CO)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)C=C[C@@]45C[C@@]35CC[C@]12C.

What is the InChIKey of (1S,3S,8R,11S,12S,15R,16R)-15-[(2R)-1-hydroxy-6-methylhepta-3,6-dien-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-en-6-one?

The InChIKey is JKNUAJLRQVKBPW-PYFPDXFRSA-N. The full InChI is InChI=1S/C30H44O2/c1-20(2)8-7-9-21(18-31)22-12-14-28(6)24-11-10-23-26(3,4)25(32)13-15-29(23)19-30(24,29)17-16-27(22,28)5/h7,9,13,15,21-24,31H,1,8,10-12,14,16-19H2,2-6H3/t21-,22+,23-,24-,27+,28-,29+,30-/m0/s1.

What are the key properties of (1S,3S,8R,11S,12S,15R,16R)-15-[(2R)-1-hydroxy-6-methylhepta-3,6-dien-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-en-6-one?

(1S,3S,8R,11S,12S,15R,16R)-15-[(2R)-1-hydroxy-6-methylhepta-3,6-dien-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-en-6-one has a molecular weight of 436.68 g/mol, XLogP of 6.90, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3S,8R,11S,12S,15R,16R)-15-[(2R)-1-hydroxy-6-methylhepta-3,6-dien-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-en-6-one is sourced from PubChem (CID 162922379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).