4-[3a-[2-[(1,1-dioxothiolan-3-yl)amino]ethylamino]-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]benzoic acid

C42H62N2O4S — CID 77467823

About 4-[3a-[2-[(1,1-dioxothiolan-3-yl)amino]ethylamino]-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]benzoic acid

4-[3a-[2-[(1,1-dioxothiolan-3-yl)amino]ethylamino]-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]benzoic acid (PubChem CID 77467823) has the molecular formula C42H62N2O4S and a molecular weight of 691.04 g/mol. Its IUPAC name is 4-[3a-[2-[(1,1-dioxothiolan-3-yl)amino]ethylamino]-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]benzoic acid.

Molecular Properties

• Compound Name: 4-[3a-[2-[(1,1-dioxothiolan-3-yl)amino]ethylamino]-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]benzoic acid
• PubChem CID: 77467823
• Molecular Formula: C42H62N2O4S
• Molecular Weight: 691.04 g/mol
• Exact Mass: 690.44
• IUPAC Name: 4-[3a-[2-[(1,1-dioxothiolan-3-yl)amino]ethylamino]-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]benzoic acid
• SMILES: C=C(C)C1CCC2(NCCNC3CCS(=O)(=O)C3)CCC3(C)C(CCC4C5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)C5CCC43C)C12
• InChI: InChI=1S/C42H62N2O4S/c1-27(2)31-14-20-42(44-24-23-43-30-17-25-49(47,48)26-30)22-21-40(6)33(36(31)42)12-13-35-39(5)18-15-32(28-8-10-29(11-9-28)37(45)46)38(3,4)34(39)16-19-41(35,40)7/h8-11,15,30-31,33-36,43-44H,1,12-14,16-26H2,2-7H3,(H,45,46)
• InChIKey: HVZSRQJUPWRYIT-UHFFFAOYSA-N
• XLogP: 8.15
• TPSA: 95.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.04
LogP ≤ 5	8.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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 4-[3a-[2-[(1,1-dioxothiolan-3-yl)amino]ethylamino]-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]benzoic acid?

The IUPAC name of 4-[3a-[2-[(1,1-dioxothiolan-3-yl)amino]ethylamino]-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]benzoic acid (CID 77467823) is 4-[3a-[2-[(1,1-dioxothiolan-3-yl)amino]ethylamino]-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]benzoic acid.

What is the SMILES notation for 4-[3a-[2-[(1,1-dioxothiolan-3-yl)amino]ethylamino]-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]benzoic acid?

The canonical SMILES for 4-[3a-[2-[(1,1-dioxothiolan-3-yl)amino]ethylamino]-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]benzoic acid is C=C(C)C1CCC2(NCCNC3CCS(=O)(=O)C3)CCC3(C)C(CCC4C5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)C5CCC43C)C12.

What is the InChIKey of 4-[3a-[2-[(1,1-dioxothiolan-3-yl)amino]ethylamino]-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]benzoic acid?

The InChIKey is HVZSRQJUPWRYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H62N2O4S/c1-27(2)31-14-20-42(44-24-23-43-30-17-25-49(47,48)26-30)22-21-40(6)33(36(31)42)12-13-35-39(5)18-15-32(28-8-10-29(11-9-28)37(45)46)38(3,4)34(39)16-19-41(35,40)7/h8-11,15,30-31,33-36,43-44H,1,12-14,16-26H2,2-7H3,(H,45,46).

What are the key properties of 4-[3a-[2-[(1,1-dioxothiolan-3-yl)amino]ethylamino]-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]benzoic acid?

4-[3a-[2-[(1,1-dioxothiolan-3-yl)amino]ethylamino]-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]benzoic acid has a molecular weight of 691.04 g/mol, XLogP of 8.15, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3a-[2-[(1,1-dioxothiolan-3-yl)amino]ethylamino]-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]benzoic acid is sourced from PubChem (CID 77467823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).