(4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-yl) 3-methylbutanoate

C35H58O2 — CID 163092048

About (4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-yl) 3-methylbutanoate

(4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-yl) 3-methylbutanoate (PubChem CID 163092048) has the molecular formula C35H58O2 and a molecular weight of 510.85 g/mol. Its IUPAC name is (4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-yl) 3-methylbutanoate.

Molecular Properties

• Compound Name: (4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-yl) 3-methylbutanoate
• PubChem CID: 163092048
• Molecular Formula: C35H58O2
• Molecular Weight: 510.85 g/mol
• Exact Mass: 510.44
• IUPAC Name: (4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-yl) 3-methylbutanoate
• SMILES: C=C1CCC2(C)CCC3(C)C(CCC4C5(C)CCC(OC(=O)CC(C)C)C(C)(C)C5CCC43C)C2C1C
• InChI: InChI=1S/C35H58O2/c1-22(2)21-29(36)37-28-15-17-33(8)26(31(28,5)6)14-18-35(10)27(33)12-11-25-30-24(4)23(3)13-16-32(30,7)19-20-34(25,35)9/h22,24-28,30H,3,11-21H2,1-2,4-10H3
• InChIKey: XBNOTSHFQMNVHU-UHFFFAOYSA-N
• XLogP: 9.62
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.85
LogP ≤ 5	9.62
H-Bond Donors ≤ 5	0
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 (4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-yl) 3-methylbutanoate?

The IUPAC name of (4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-yl) 3-methylbutanoate (CID 163092048) is (4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-yl) 3-methylbutanoate.

What is the SMILES notation for (4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-yl) 3-methylbutanoate?

The canonical SMILES for (4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-yl) 3-methylbutanoate is C=C1CCC2(C)CCC3(C)C(CCC4C5(C)CCC(OC(=O)CC(C)C)C(C)(C)C5CCC43C)C2C1C.

What is the InChIKey of (4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-yl) 3-methylbutanoate?

The InChIKey is XBNOTSHFQMNVHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H58O2/c1-22(2)21-29(36)37-28-15-17-33(8)26(31(28,5)6)14-18-35(10)27(33)12-11-25-30-24(4)23(3)13-16-32(30,7)19-20-34(25,35)9/h22,24-28,30H,3,11-21H2,1-2,4-10H3.

What are the key properties of (4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-yl) 3-methylbutanoate?

(4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-yl) 3-methylbutanoate has a molecular weight of 510.85 g/mol, XLogP of 9.62, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-yl) 3-methylbutanoate is sourced from PubChem (CID 163092048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).