(10-benzoyloxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl)methyl benzoate

C44H58O4 — CID 4979313

About (10-benzoyloxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl)methyl benzoate

(10-benzoyloxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl)methyl benzoate (PubChem CID 4979313) has the molecular formula C44H58O4 and a molecular weight of 650.94 g/mol. Its IUPAC name is (10-benzoyloxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl)methyl benzoate.

Molecular Properties

• Compound Name: (10-benzoyloxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl)methyl benzoate
• PubChem CID: 4979313
• Molecular Formula: C44H58O4
• Molecular Weight: 650.94 g/mol
• Exact Mass: 650.43
• IUPAC Name: (10-benzoyloxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl)methyl benzoate
• SMILES: CC1CCC2(COC(=O)c3ccccc3)CCC3(C)C(=CCC4C5(C)CCC(OC(=O)c6ccccc6)C(C)(C)C5CCC43C)C2C1C
• InChI: InChI=1S/C44H58O4/c1-29-20-25-44(28-47-38(45)31-14-10-8-11-15-31)27-26-42(6)33(37(44)30(29)2)18-19-35-41(5)23-22-36(48-39(46)32-16-12-9-13-17-32)40(3,4)34(41)21-24-43(35,42)7/h8-18,29-30,34-37H,19-28H2,1-7H3
• InChIKey: RRXJKSJXHMFJEA-UHFFFAOYSA-N
• XLogP: 10.73
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.94
LogP ≤ 5	10.73
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 (10-benzoyloxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl)methyl benzoate?

The IUPAC name of (10-benzoyloxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl)methyl benzoate (CID 4979313) is (10-benzoyloxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl)methyl benzoate.

What is the SMILES notation for (10-benzoyloxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl)methyl benzoate?

The canonical SMILES for (10-benzoyloxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl)methyl benzoate is CC1CCC2(COC(=O)c3ccccc3)CCC3(C)C(=CCC4C5(C)CCC(OC(=O)c6ccccc6)C(C)(C)C5CCC43C)C2C1C.

What is the InChIKey of (10-benzoyloxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl)methyl benzoate?

The InChIKey is RRXJKSJXHMFJEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H58O4/c1-29-20-25-44(28-47-38(45)31-14-10-8-11-15-31)27-26-42(6)33(37(44)30(29)2)18-19-35-41(5)23-22-36(48-39(46)32-16-12-9-13-17-32)40(3,4)34(41)21-24-43(35,42)7/h8-18,29-30,34-37H,19-28H2,1-7H3.

What are the key properties of (10-benzoyloxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl)methyl benzoate?

(10-benzoyloxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl)methyl benzoate has a molecular weight of 650.94 g/mol, XLogP of 10.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (10-benzoyloxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl)methyl benzoate is sourced from PubChem (CID 4979313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).