4-[5a,5b,8,8,11a-pentamethyl-3a-(2-methylsulfonylethylamino)-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

C39H57NO4S — CID 77467742

About 4-[5a,5b,8,8,11a-pentamethyl-3a-(2-methylsulfonylethylamino)-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-[5a,5b,8,8,11a-pentamethyl-3a-(2-methylsulfonylethylamino)-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 77467742) has the molecular formula C39H57NO4S and a molecular weight of 635.96 g/mol. Its IUPAC name is 4-[5a,5b,8,8,11a-pentamethyl-3a-(2-methylsulfonylethylamino)-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-[5a,5b,8,8,11a-pentamethyl-3a-(2-methylsulfonylethylamino)-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: 77467742
• Molecular Formula: C39H57NO4S
• Molecular Weight: 635.96 g/mol
• Exact Mass: 635.40
• IUPAC Name: 4-[5a,5b,8,8,11a-pentamethyl-3a-(2-methylsulfonylethylamino)-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(NCCS(C)(=O)=O)CCC3(C)C(CCC4C5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)C5CCC43C)C12
• InChI: InChI=1S/C39H57NO4S/c1-25(2)28-15-20-39(40-23-24-45(8,43)44)22-21-37(6)30(33(28)39)13-14-32-36(5)18-16-29(26-9-11-27(12-10-26)34(41)42)35(3,4)31(36)17-19-38(32,37)7/h9-12,16,28,30-33,40H,1,13-15,17-24H2,2-8H3,(H,41,42)
• InChIKey: BXASDWBQSYBNLZ-UHFFFAOYSA-N
• XLogP: 8.42
• TPSA: 83.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.96
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5a,5b,8,8,11a-pentamethyl-3a-(2-methylsulfonylethylamino)-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-[5a,5b,8,8,11a-pentamethyl-3a-(2-methylsulfonylethylamino)-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 77467742) is 4-[5a,5b,8,8,11a-pentamethyl-3a-(2-methylsulfonylethylamino)-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-[5a,5b,8,8,11a-pentamethyl-3a-(2-methylsulfonylethylamino)-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-[5a,5b,8,8,11a-pentamethyl-3a-(2-methylsulfonylethylamino)-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(NCCS(C)(=O)=O)CCC3(C)C(CCC4C5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)C5CCC43C)C12.

What is the InChIKey of 4-[5a,5b,8,8,11a-pentamethyl-3a-(2-methylsulfonylethylamino)-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 BXASDWBQSYBNLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H57NO4S/c1-25(2)28-15-20-39(40-23-24-45(8,43)44)22-21-37(6)30(33(28)39)13-14-32-36(5)18-16-29(26-9-11-27(12-10-26)34(41)42)35(3,4)31(36)17-19-38(32,37)7/h9-12,16,28,30-33,40H,1,13-15,17-24H2,2-8H3,(H,41,42).

What are the key properties of 4-[5a,5b,8,8,11a-pentamethyl-3a-(2-methylsulfonylethylamino)-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-[5a,5b,8,8,11a-pentamethyl-3a-(2-methylsulfonylethylamino)-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 635.96 g/mol, XLogP of 8.42, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5a,5b,8,8,11a-pentamethyl-3a-(2-methylsulfonylethylamino)-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 77467742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).