(9-acetyloxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,14a-tetradecahydropicen-3-yl) acetate

C34H54O4 — CID 162936655

About (9-acetyloxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,14a-tetradecahydropicen-3-yl) acetate

(9-acetyloxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,14a-tetradecahydropicen-3-yl) acetate (PubChem CID 162936655) has the molecular formula C34H54O4 and a molecular weight of 526.80 g/mol. Its IUPAC name is (9-acetyloxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,14a-tetradecahydropicen-3-yl) acetate.

Molecular Properties

• Compound Name: (9-acetyloxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,14a-tetradecahydropicen-3-yl) acetate
• PubChem CID: 162936655
• Molecular Formula: C34H54O4
• Molecular Weight: 526.80 g/mol
• Exact Mass: 526.40
• IUPAC Name: (9-acetyloxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,14a-tetradecahydropicen-3-yl) acetate
• SMILES: CC(=O)OC1CCC2(C)C(CCC3(C)C2C=CC2C4CC(C)(C)CC(OC(C)=O)C4(C)CCC23C)C1(C)C
• InChI: InChI=1S/C34H54O4/c1-21(35)37-27-14-15-32(8)25(30(27,5)6)13-16-34(10)26(32)12-11-23-24-19-29(3,4)20-28(38-22(2)36)31(24,7)17-18-33(23,34)9/h11-12,23-28H,13-20H2,1-10H3
• InChIKey: XHTLPCFXXLKRRU-UHFFFAOYSA-N
• XLogP: 8.14
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.80
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (9-acetyloxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,14a-tetradecahydropicen-3-yl) acetate?

The IUPAC name of (9-acetyloxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,14a-tetradecahydropicen-3-yl) acetate (CID 162936655) is (9-acetyloxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,14a-tetradecahydropicen-3-yl) acetate.

What is the SMILES notation for (9-acetyloxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,14a-tetradecahydropicen-3-yl) acetate?

The canonical SMILES for (9-acetyloxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,14a-tetradecahydropicen-3-yl) acetate is CC(=O)OC1CCC2(C)C(CCC3(C)C2C=CC2C4CC(C)(C)CC(OC(C)=O)C4(C)CCC23C)C1(C)C.

What is the InChIKey of (9-acetyloxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,14a-tetradecahydropicen-3-yl) acetate?

The InChIKey is XHTLPCFXXLKRRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H54O4/c1-21(35)37-27-14-15-32(8)25(30(27,5)6)13-16-34(10)26(32)12-11-23-24-19-29(3,4)20-28(38-22(2)36)31(24,7)17-18-33(23,34)9/h11-12,23-28H,13-20H2,1-10H3.

What are the key properties of (9-acetyloxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,14a-tetradecahydropicen-3-yl) acetate?

(9-acetyloxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,14a-tetradecahydropicen-3-yl) acetate has a molecular weight of 526.80 g/mol, XLogP of 8.14, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (9-acetyloxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,14a-tetradecahydropicen-3-yl) acetate is sourced from PubChem (CID 162936655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).