methyl 4-[3a-[3-[(4-methoxy-4-oxobutyl)amino]propylcarbamoyl]-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

C46H68N2O5 — CID 77353495

About methyl 4-[3a-[3-[(4-methoxy-4-oxobutyl)amino]propylcarbamoyl]-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-[3-[(4-methoxy-4-oxobutyl)amino]propylcarbamoyl]-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 77353495) has the molecular formula C46H68N2O5 and a molecular weight of 729.06 g/mol. Its IUPAC name is methyl 4-[3a-[3-[(4-methoxy-4-oxobutyl)amino]propylcarbamoyl]-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-[3-[(4-methoxy-4-oxobutyl)amino]propylcarbamoyl]-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: 77353495
• Molecular Formula: C46H68N2O5
• Molecular Weight: 729.06 g/mol
• Exact Mass: 728.51
• IUPAC Name: methyl 4-[3a-[3-[(4-methoxy-4-oxobutyl)amino]propylcarbamoyl]-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(C(=O)NCCCNCCCC(=O)OC)CCC3(C)C(CCC4C5(C)CC=C(c6ccc(C(=O)OC)cc6)C(C)(C)C5CCC43C)C12
• InChI: InChI=1S/C46H68N2O5/c1-30(2)33-19-24-46(41(51)48-29-11-28-47-27-10-12-38(49)52-8)26-25-44(6)35(39(33)46)17-18-37-43(5)22-20-34(31-13-15-32(16-14-31)40(50)53-9)42(3,4)36(43)21-23-45(37,44)7/h13-16,20,33,35-37,39,47H,1,10-12,17-19,21-29H2,2-9H3,(H,48,51)
• InChIKey: SUHHOKAEBHSLPA-UHFFFAOYSA-N
• XLogP: 9.17
• TPSA: 93.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.06
LogP ≤ 5	9.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3a-[3-[(4-methoxy-4-oxobutyl)amino]propylcarbamoyl]-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-[3-[(4-methoxy-4-oxobutyl)amino]propylcarbamoyl]-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 77353495) is methyl 4-[3a-[3-[(4-methoxy-4-oxobutyl)amino]propylcarbamoyl]-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-[3-[(4-methoxy-4-oxobutyl)amino]propylcarbamoyl]-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-[3-[(4-methoxy-4-oxobutyl)amino]propylcarbamoyl]-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(C(=O)NCCCNCCCC(=O)OC)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-[3-[(4-methoxy-4-oxobutyl)amino]propylcarbamoyl]-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 SUHHOKAEBHSLPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H68N2O5/c1-30(2)33-19-24-46(41(51)48-29-11-28-47-27-10-12-38(49)52-8)26-25-44(6)35(39(33)46)17-18-37-43(5)22-20-34(31-13-15-32(16-14-31)40(50)53-9)42(3,4)36(43)21-23-45(37,44)7/h13-16,20,33,35-37,39,47H,1,10-12,17-19,21-29H2,2-9H3,(H,48,51).

What are the key properties of methyl 4-[3a-[3-[(4-methoxy-4-oxobutyl)amino]propylcarbamoyl]-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-[3-[(4-methoxy-4-oxobutyl)amino]propylcarbamoyl]-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 729.06 g/mol, XLogP of 9.17, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[3a-[3-[(4-methoxy-4-oxobutyl)amino]propylcarbamoyl]-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 77353495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).