benzyl (4aS,6aR,6aS,6bR,8aS,12aS,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-11-oxo-3,4,5,6,6a,7,8,8a,10,12,13,14b-dodecahydro-1H-picene-4a-carboxylate

C37H52O3 — CID 25099095

IUPACbenzyl (4aS,6aR,6aS,6bR,8aS,12aS,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-11-oxo-3,4,5,6,6a,7,8,8a,10,12,13,14b-dodecahydro-1H-picene-4a-carboxylate
SMILESCC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC(=O)CC(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C37H52O3/c1-32(2)17-19-37(31(39)40-24-25-11-9-8-10-12-25)20-18-35(6)27(28(37)23-32)13-14-30-34(5)22-26(38)21-33(3,4)29(34)15-16-36(30,35)7/h8-13,28-30H,14-24H2,1-7H3/t28-,29-,30+,34-,35+,36+,37-/m0/s1
InChIKeyXSLXZVUYGJTDFU-RSDHPSSXSA-N
MW544.82 g/mol
LogP9.10
Rot. Bonds3

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

benzyl (4aS,6aR,6aS,6bR,8aS,12aS,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-11-oxo-3,4,5,6,6a,7,8,8a,10,12,13,14b-dodecahydro-1H-picene-4a-carboxylate (PubChem CID 25099095) has the molecular formula C37H52O3 and a molecular weight of 544.82 g/mol. Its IUPAC name is benzyl (4aS,6aR,6aS,6bR,8aS,12aS,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-11-oxo-3,4,5,6,6a,7,8,8a,10,12,13,14b-dodecahydro-1H-picene-4a-carboxylate.

Molecular Properties

Compound Namebenzyl (4aS,6aR,6aS,6bR,8aS,12aS,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-11-oxo-3,4,5,6,6a,7,8,8a,10,12,13,14b-dodecahydro-1H-picene-4a-carboxylate
PubChem CID25099095
Molecular FormulaC37H52O3
Molecular Weight544.82 g/mol
Exact Mass544.39
IUPAC Namebenzyl (4aS,6aR,6aS,6bR,8aS,12aS,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-11-oxo-3,4,5,6,6a,7,8,8a,10,12,13,14b-dodecahydro-1H-picene-4a-carboxylate
SMILESCC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC(=O)CC(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C37H52O3/c1-32(2)17-19-37(31(39)40-24-25-11-9-8-10-12-25)20-18-35(6)27(28(37)23-32)13-14-30-34(5)22-26(38)21-33(3,4)29(34)15-16-36(30,35)7/h8-13,28-30H,14-24H2,1-7H3/t28-,29-,30+,34-,35+,36+,37-/m0/s1
InChIKeyXSLXZVUYGJTDFU-RSDHPSSXSA-N
XLogP9.10
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.82
LogP ≤ 59.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze benzyl (4aS,6aR,6aS,6bR,8aS,12aS,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-11-oxo-3,4,5,6,6a,7,8,8a,10,12,13,14b-dodecahydro-1H-picene-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,12aS,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-11-oxo-3,4,5,6,6a,7,8,8a,10,12,13,14b-dodecahydro-1H-picene-4a-carboxylate?
The IUPAC name of benzyl (4aS,6aR,6aS,6bR,8aS,12aS,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-11-oxo-3,4,5,6,6a,7,8,8a,10,12,13,14b-dodecahydro-1H-picene-4a-carboxylate (CID 25099095) is benzyl (4aS,6aR,6aS,6bR,8aS,12aS,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-11-oxo-3,4,5,6,6a,7,8,8a,10,12,13,14b-dodecahydro-1H-picene-4a-carboxylate.
What is the SMILES notation for benzyl (4aS,6aR,6aS,6bR,8aS,12aS,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-11-oxo-3,4,5,6,6a,7,8,8a,10,12,13,14b-dodecahydro-1H-picene-4a-carboxylate?
The canonical SMILES for benzyl (4aS,6aR,6aS,6bR,8aS,12aS,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-11-oxo-3,4,5,6,6a,7,8,8a,10,12,13,14b-dodecahydro-1H-picene-4a-carboxylate is CC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC(=O)CC(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1.
What is the InChIKey of benzyl (4aS,6aR,6aS,6bR,8aS,12aS,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-11-oxo-3,4,5,6,6a,7,8,8a,10,12,13,14b-dodecahydro-1H-picene-4a-carboxylate?
The InChIKey is XSLXZVUYGJTDFU-RSDHPSSXSA-N. The full InChI is InChI=1S/C37H52O3/c1-32(2)17-19-37(31(39)40-24-25-11-9-8-10-12-25)20-18-35(6)27(28(37)23-32)13-14-30-34(5)22-26(38)21-33(3,4)29(34)15-16-36(30,35)7/h8-13,28-30H,14-24H2,1-7H3/t28-,29-,30+,34-,35+,36+,37-/m0/s1.
What are the key properties of benzyl (4aS,6aR,6aS,6bR,8aS,12aS,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-11-oxo-3,4,5,6,6a,7,8,8a,10,12,13,14b-dodecahydro-1H-picene-4a-carboxylate?
benzyl (4aS,6aR,6aS,6bR,8aS,12aS,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-11-oxo-3,4,5,6,6a,7,8,8a,10,12,13,14b-dodecahydro-1H-picene-4a-carboxylate has a molecular weight of 544.82 g/mol, XLogP of 9.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4aS,6aR,6aS,6bR,8aS,12aS,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-11-oxo-3,4,5,6,6a,7,8,8a,10,12,13,14b-dodecahydro-1H-picene-4a-carboxylate is sourced from PubChem (CID 25099095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).