(1S,15S)-18-[4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-2,19-dimethylpentacyclo[12.7.0.02,7.08,13.015,19]henicos-6-en-5-one

C31H48O2 — CID 143166242

About (1S,15S)-18-[4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-2,19-dimethylpentacyclo[12.7.0.02,7.08,13.015,19]henicos-6-en-5-one

(1S,15S)-18-[4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-2,19-dimethylpentacyclo[12.7.0.02,7.08,13.015,19]henicos-6-en-5-one (PubChem CID 143166242) has the molecular formula C31H48O2 and a molecular weight of 452.72 g/mol. Its IUPAC name is (1S,15S)-18-[4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-2,19-dimethylpentacyclo[12.7.0.02,7.08,13.015,19]henicos-6-en-5-one.

Molecular Properties

• Compound Name: (1S,15S)-18-[4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-2,19-dimethylpentacyclo[12.7.0.02,7.08,13.015,19]henicos-6-en-5-one
• PubChem CID: 143166242
• Molecular Formula: C31H48O2
• Molecular Weight: 452.72 g/mol
• Exact Mass: 452.37
• IUPAC Name: (1S,15S)-18-[4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-2,19-dimethylpentacyclo[12.7.0.02,7.08,13.015,19]henicos-6-en-5-one
• SMILES: CC(CCC1OC1(C)C)C1CC[C@H]2C3C4CCCCC4C4=CC(=O)CCC4(C)[C@H]3CCC12C
• InChI: InChI=1S/C31H48O2/c1-19(10-13-27-29(2,3)33-27)23-11-12-24-28-22-9-7-6-8-21(22)26-18-20(32)14-16-31(26,5)25(28)15-17-30(23,24)4/h18-19,21-25,27-28H,6-17H2,1-5H3/t19?,21?,22?,23?,24-,25-,27?,28?,30?,31?/m0/s1
• InChIKey: ZBGUKLQZGRRNCK-YDDBYFHVSA-N
• XLogP: 7.75
• TPSA: 29.60 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.72
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,15S)-18-[4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-2,19-dimethylpentacyclo[12.7.0.02,7.08,13.015,19]henicos-6-en-5-one?

The IUPAC name of (1S,15S)-18-[4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-2,19-dimethylpentacyclo[12.7.0.02,7.08,13.015,19]henicos-6-en-5-one (CID 143166242) is (1S,15S)-18-[4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-2,19-dimethylpentacyclo[12.7.0.02,7.08,13.015,19]henicos-6-en-5-one.

What is the SMILES notation for (1S,15S)-18-[4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-2,19-dimethylpentacyclo[12.7.0.02,7.08,13.015,19]henicos-6-en-5-one?

The canonical SMILES for (1S,15S)-18-[4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-2,19-dimethylpentacyclo[12.7.0.02,7.08,13.015,19]henicos-6-en-5-one is CC(CCC1OC1(C)C)C1CC[C@H]2C3C4CCCCC4C4=CC(=O)CCC4(C)[C@H]3CCC12C.

What is the InChIKey of (1S,15S)-18-[4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-2,19-dimethylpentacyclo[12.7.0.02,7.08,13.015,19]henicos-6-en-5-one?

The InChIKey is ZBGUKLQZGRRNCK-YDDBYFHVSA-N. The full InChI is InChI=1S/C31H48O2/c1-19(10-13-27-29(2,3)33-27)23-11-12-24-28-22-9-7-6-8-21(22)26-18-20(32)14-16-31(26,5)25(28)15-17-30(23,24)4/h18-19,21-25,27-28H,6-17H2,1-5H3/t19?,21?,22?,23?,24-,25-,27?,28?,30?,31?/m0/s1.

What are the key properties of (1S,15S)-18-[4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-2,19-dimethylpentacyclo[12.7.0.02,7.08,13.015,19]henicos-6-en-5-one?

(1S,15S)-18-[4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-2,19-dimethylpentacyclo[12.7.0.02,7.08,13.015,19]henicos-6-en-5-one has a molecular weight of 452.72 g/mol, XLogP of 7.75, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,15S)-18-[4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-2,19-dimethylpentacyclo[12.7.0.02,7.08,13.015,19]henicos-6-en-5-one is sourced from PubChem (CID 143166242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).