benzyl (4aS,6aR,6aS,6bR,8aS,11S,12aS,14bS)-11-benzoyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

C44H58O4 — CID 46882897

IUPACbenzyl (4aS,6aR,6aS,6bR,8aS,11S,12aS,14bS)-11-benzoyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILESCC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](OC(=O)c6ccccc6)CC(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C44H58O4/c1-39(2)22-24-44(38(46)47-29-30-14-10-8-11-15-30)25-23-42(6)33(34(44)28-39)18-19-36-41(5)27-32(48-37(45)31-16-12-9-13-17-31)26-40(3,4)35(41)20-21-43(36,42)7/h8-18,32,34-36H,19-29H2,1-7H3/t32-,34-,35-,36+,41-,42+,43+,44-/m0/s1
InChIKeyBBUMNXRYNLYUED-WOHWSVLASA-N
MW650.94 g/mol
LogP10.76
Rot. Bonds5

About benzyl (4aS,6aR,6aS,6bR,8aS,11S,12aS,14bS)-11-benzoyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

benzyl (4aS,6aR,6aS,6bR,8aS,11S,12aS,14bS)-11-benzoyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (PubChem CID 46882897) has the molecular formula C44H58O4 and a molecular weight of 650.94 g/mol. Its IUPAC name is benzyl (4aS,6aR,6aS,6bR,8aS,11S,12aS,14bS)-11-benzoyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate.

Molecular Properties

Compound Namebenzyl (4aS,6aR,6aS,6bR,8aS,11S,12aS,14bS)-11-benzoyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
PubChem CID46882897
Molecular FormulaC44H58O4
Molecular Weight650.94 g/mol
Exact Mass650.43
IUPAC Namebenzyl (4aS,6aR,6aS,6bR,8aS,11S,12aS,14bS)-11-benzoyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILESCC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](OC(=O)c6ccccc6)CC(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C44H58O4/c1-39(2)22-24-44(38(46)47-29-30-14-10-8-11-15-30)25-23-42(6)33(34(44)28-39)18-19-36-41(5)27-32(48-37(45)31-16-12-9-13-17-31)26-40(3,4)35(41)20-21-43(36,42)7/h8-18,32,34-36H,19-29H2,1-7H3/t32-,34-,35-,36+,41-,42+,43+,44-/m0/s1
InChIKeyBBUMNXRYNLYUED-WOHWSVLASA-N
XLogP10.76
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.94
LogP ≤ 510.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze benzyl (4aS,6aR,6aS,6bR,8aS,11S,12aS,14bS)-11-benzoyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl (4aS,6aR,6aS,6bR,8aS,11S,12aS,14bS)-11-benzoyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?
The IUPAC name of benzyl (4aS,6aR,6aS,6bR,8aS,11S,12aS,14bS)-11-benzoyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (CID 46882897) is benzyl (4aS,6aR,6aS,6bR,8aS,11S,12aS,14bS)-11-benzoyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate.
What is the SMILES notation for benzyl (4aS,6aR,6aS,6bR,8aS,11S,12aS,14bS)-11-benzoyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?
The canonical SMILES for benzyl (4aS,6aR,6aS,6bR,8aS,11S,12aS,14bS)-11-benzoyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is CC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](OC(=O)c6ccccc6)CC(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1.
What is the InChIKey of benzyl (4aS,6aR,6aS,6bR,8aS,11S,12aS,14bS)-11-benzoyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?
The InChIKey is BBUMNXRYNLYUED-WOHWSVLASA-N. The full InChI is InChI=1S/C44H58O4/c1-39(2)22-24-44(38(46)47-29-30-14-10-8-11-15-30)25-23-42(6)33(34(44)28-39)18-19-36-41(5)27-32(48-37(45)31-16-12-9-13-17-31)26-40(3,4)35(41)20-21-43(36,42)7/h8-18,32,34-36H,19-29H2,1-7H3/t32-,34-,35-,36+,41-,42+,43+,44-/m0/s1.
What are the key properties of benzyl (4aS,6aR,6aS,6bR,8aS,11S,12aS,14bS)-11-benzoyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?
benzyl (4aS,6aR,6aS,6bR,8aS,11S,12aS,14bS)-11-benzoyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate has a molecular weight of 650.94 g/mol, XLogP of 10.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4aS,6aR,6aS,6bR,8aS,11S,12aS,14bS)-11-benzoyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is sourced from PubChem (CID 46882897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).