[(3S,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-4,4,6a,6b,11,12,14b-heptamethyl-8a-[(4-methylphenyl)carbamoyl]-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate

C39H57NO3 — CID 101279211

IUPAC[(3S,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-4,4,6a,6b,11,12,14b-heptamethyl-8a-[(4-methylphenyl)carbamoyl]-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C(=O)Nc5ccc(C)cc5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIInChI=1S/C39H57NO3/c1-24-10-12-28(13-11-24)40-34(42)39-21-16-25(2)26(3)33(39)29-14-15-31-36(7)19-18-32(43-27(4)41)35(5,6)30(36)17-20-38(31,9)37(29,8)22-23-39/h10-14,25-26,30-33H,15-23H2,1-9H3,(H,40,42)/t25-,26+,30+,31-,32+,33+,36+,37-,38-,39+/m1/s1
InChIKeySZUIVHUEQOXIMI-PZPGJONLSA-N
MW587.89 g/mol
LogP9.52
Rot. Bonds3

About [(3S,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-4,4,6a,6b,11,12,14b-heptamethyl-8a-[(4-methylphenyl)carbamoyl]-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate

[(3S,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-4,4,6a,6b,11,12,14b-heptamethyl-8a-[(4-methylphenyl)carbamoyl]-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate (PubChem CID 101279211) has the molecular formula C39H57NO3 and a molecular weight of 587.89 g/mol. Its IUPAC name is [(3S,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-4,4,6a,6b,11,12,14b-heptamethyl-8a-[(4-methylphenyl)carbamoyl]-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-4,4,6a,6b,11,12,14b-heptamethyl-8a-[(4-methylphenyl)carbamoyl]-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate
PubChem CID101279211
Molecular FormulaC39H57NO3
Molecular Weight587.89 g/mol
Exact Mass587.43
IUPAC Name[(3S,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-4,4,6a,6b,11,12,14b-heptamethyl-8a-[(4-methylphenyl)carbamoyl]-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C(=O)Nc5ccc(C)cc5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIInChI=1S/C39H57NO3/c1-24-10-12-28(13-11-24)40-34(42)39-21-16-25(2)26(3)33(39)29-14-15-31-36(7)19-18-32(43-27(4)41)35(5,6)30(36)17-20-38(31,9)37(29,8)22-23-39/h10-14,25-26,30-33H,15-23H2,1-9H3,(H,40,42)/t25-,26+,30+,31-,32+,33+,36+,37-,38-,39+/m1/s1
InChIKeySZUIVHUEQOXIMI-PZPGJONLSA-N
XLogP9.52
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.89
LogP ≤ 59.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(3S,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-4,4,6a,6b,11,12,14b-heptamethyl-8a-[(4-methylphenyl)carbamoyl]-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate 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 [(3S,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-4,4,6a,6b,11,12,14b-heptamethyl-8a-[(4-methylphenyl)carbamoyl]-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate?
The IUPAC name of [(3S,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-4,4,6a,6b,11,12,14b-heptamethyl-8a-[(4-methylphenyl)carbamoyl]-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate (CID 101279211) is [(3S,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-4,4,6a,6b,11,12,14b-heptamethyl-8a-[(4-methylphenyl)carbamoyl]-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate.
What is the SMILES notation for [(3S,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-4,4,6a,6b,11,12,14b-heptamethyl-8a-[(4-methylphenyl)carbamoyl]-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate?
The canonical SMILES for [(3S,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-4,4,6a,6b,11,12,14b-heptamethyl-8a-[(4-methylphenyl)carbamoyl]-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate is CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C(=O)Nc5ccc(C)cc5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C.
What is the InChIKey of [(3S,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-4,4,6a,6b,11,12,14b-heptamethyl-8a-[(4-methylphenyl)carbamoyl]-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate?
The InChIKey is SZUIVHUEQOXIMI-PZPGJONLSA-N. The full InChI is InChI=1S/C39H57NO3/c1-24-10-12-28(13-11-24)40-34(42)39-21-16-25(2)26(3)33(39)29-14-15-31-36(7)19-18-32(43-27(4)41)35(5,6)30(36)17-20-38(31,9)37(29,8)22-23-39/h10-14,25-26,30-33H,15-23H2,1-9H3,(H,40,42)/t25-,26+,30+,31-,32+,33+,36+,37-,38-,39+/m1/s1.
What are the key properties of [(3S,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-4,4,6a,6b,11,12,14b-heptamethyl-8a-[(4-methylphenyl)carbamoyl]-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate?
[(3S,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-4,4,6a,6b,11,12,14b-heptamethyl-8a-[(4-methylphenyl)carbamoyl]-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate has a molecular weight of 587.89 g/mol, XLogP of 9.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-4,4,6a,6b,11,12,14b-heptamethyl-8a-[(4-methylphenyl)carbamoyl]-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate is sourced from PubChem (CID 101279211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).