[3a-(2-benzamido-1-hydroxyethyl)-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate;methanol

C44H65NO7 — CID 144647593

About [3a-(2-benzamido-1-hydroxyethyl)-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate;methanol

[3a-(2-benzamido-1-hydroxyethyl)-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate;methanol (PubChem CID 144647593) has the molecular formula C44H65NO7 and a molecular weight of 720.00 g/mol. Its IUPAC name is [3a-(2-benzamido-1-hydroxyethyl)-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate;methanol.

Molecular Properties

• Compound Name: [3a-(2-benzamido-1-hydroxyethyl)-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate;methanol
• PubChem CID: 144647593
• Molecular Formula: C44H65NO7
• Molecular Weight: 720.00 g/mol
• Exact Mass: 719.48
• IUPAC Name: [3a-(2-benzamido-1-hydroxyethyl)-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate;methanol
• SMILES: CC(C)C1=C2C3CCC4C(C)(CCC5C(C)(C)C(OC(=O)CC(C)(C)C=O)CCC54C)C3CCC2(C(O)CNC(=O)c2ccccc2)CC1=O.CO
• InChI: InChI=1S/C43H61NO6.CH4O/c1-26(2)36-30(46)22-43(33(47)24-44-38(49)27-12-10-9-11-13-27)21-16-29-28(37(36)43)14-15-32-41(29,7)19-17-31-40(5,6)34(18-20-42(31,32)8)50-35(48)23-39(3,4)25-45;1-2/h9-13,25-26,28-29,31-34,47H,14-24H2,1-8H3,(H,44,49);2H,1H3
• InChIKey: QUSXTPHYETVATP-UHFFFAOYSA-N
• XLogP: 7.50
• TPSA: 130.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.00
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3a-(2-benzamido-1-hydroxyethyl)-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate;methanol?

The IUPAC name of [3a-(2-benzamido-1-hydroxyethyl)-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate;methanol (CID 144647593) is [3a-(2-benzamido-1-hydroxyethyl)-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate;methanol.

What is the SMILES notation for [3a-(2-benzamido-1-hydroxyethyl)-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate;methanol?

The canonical SMILES for [3a-(2-benzamido-1-hydroxyethyl)-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate;methanol is CC(C)C1=C2C3CCC4C(C)(CCC5C(C)(C)C(OC(=O)CC(C)(C)C=O)CCC54C)C3CCC2(C(O)CNC(=O)c2ccccc2)CC1=O.CO.

What is the InChIKey of [3a-(2-benzamido-1-hydroxyethyl)-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate;methanol?

The InChIKey is QUSXTPHYETVATP-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H61NO6.CH4O/c1-26(2)36-30(46)22-43(33(47)24-44-38(49)27-12-10-9-11-13-27)21-16-29-28(37(36)43)14-15-32-41(29,7)19-17-31-40(5,6)34(18-20-42(31,32)8)50-35(48)23-39(3,4)25-45;1-2/h9-13,25-26,28-29,31-34,47H,14-24H2,1-8H3,(H,44,49);2H,1H3.

What are the key properties of [3a-(2-benzamido-1-hydroxyethyl)-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate;methanol?

[3a-(2-benzamido-1-hydroxyethyl)-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate;methanol has a molecular weight of 720.00 g/mol, XLogP of 7.50, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3a-(2-benzamido-1-hydroxyethyl)-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate;methanol is sourced from PubChem (CID 144647593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).