methyl 4-[3a-[(4-ethyl-1,3-thiazol-2-yl)-(2-oxobutyl)amino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate

C46H64N2O3S — CID 77467673

About methyl 4-[3a-[(4-ethyl-1,3-thiazol-2-yl)-(2-oxobutyl)amino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate

methyl 4-[3a-[(4-ethyl-1,3-thiazol-2-yl)-(2-oxobutyl)amino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate (PubChem CID 77467673) has the molecular formula C46H64N2O3S and a molecular weight of 725.10 g/mol. Its IUPAC name is methyl 4-[3a-[(4-ethyl-1,3-thiazol-2-yl)-(2-oxobutyl)amino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[3a-[(4-ethyl-1,3-thiazol-2-yl)-(2-oxobutyl)amino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate
• PubChem CID: 77467673
• Molecular Formula: C46H64N2O3S
• Molecular Weight: 725.10 g/mol
• Exact Mass: 724.46
• IUPAC Name: methyl 4-[3a-[(4-ethyl-1,3-thiazol-2-yl)-(2-oxobutyl)amino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate
• SMILES: C=C(C)C1CCC2(N(CC(=O)CC)c3nc(CC)cs3)CCC3(C)C(CCC4C5(C)CC=C(c6ccc(C(=O)OC)cc6)C(C)(C)C5CCC43C)C12
• InChI: InChI=1S/C46H64N2O3S/c1-11-32-28-52-41(47-32)48(27-33(49)12-2)46-24-19-34(29(3)4)39(46)36-17-18-38-43(7)22-20-35(30-13-15-31(16-14-30)40(50)51-10)42(5,6)37(43)21-23-45(38,9)44(36,8)25-26-46/h13-16,20,28,34,36-39H,3,11-12,17-19,21-27H2,1-2,4-10H3
• InChIKey: HCZZWYKNFGTARV-UHFFFAOYSA-N
• XLogP: 11.38
• TPSA: 59.50 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.10
LogP ≤ 5	11.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3a-[(4-ethyl-1,3-thiazol-2-yl)-(2-oxobutyl)amino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate?

The IUPAC name of methyl 4-[3a-[(4-ethyl-1,3-thiazol-2-yl)-(2-oxobutyl)amino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate (CID 77467673) is methyl 4-[3a-[(4-ethyl-1,3-thiazol-2-yl)-(2-oxobutyl)amino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate.

What is the SMILES notation for methyl 4-[3a-[(4-ethyl-1,3-thiazol-2-yl)-(2-oxobutyl)amino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate?

The canonical SMILES for methyl 4-[3a-[(4-ethyl-1,3-thiazol-2-yl)-(2-oxobutyl)amino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate is C=C(C)C1CCC2(N(CC(=O)CC)c3nc(CC)cs3)CCC3(C)C(CCC4C5(C)CC=C(c6ccc(C(=O)OC)cc6)C(C)(C)C5CCC43C)C12.

What is the InChIKey of methyl 4-[3a-[(4-ethyl-1,3-thiazol-2-yl)-(2-oxobutyl)amino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate?

The InChIKey is HCZZWYKNFGTARV-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H64N2O3S/c1-11-32-28-52-41(47-32)48(27-33(49)12-2)46-24-19-34(29(3)4)39(46)36-17-18-38-43(7)22-20-35(30-13-15-31(16-14-30)40(50)51-10)42(5,6)37(43)21-23-45(38,9)44(36,8)25-26-46/h13-16,20,28,34,36-39H,3,11-12,17-19,21-27H2,1-2,4-10H3.

What are the key properties of methyl 4-[3a-[(4-ethyl-1,3-thiazol-2-yl)-(2-oxobutyl)amino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate?

methyl 4-[3a-[(4-ethyl-1,3-thiazol-2-yl)-(2-oxobutyl)amino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate has a molecular weight of 725.10 g/mol, XLogP of 11.38, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[3a-[(4-ethyl-1,3-thiazol-2-yl)-(2-oxobutyl)amino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate is sourced from PubChem (CID 77467673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).