4-[2-[(1R,3aS,5aR,5bR,9S,11aR)-9-(3-carboxy-3-methylbutanoyl)oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]ethynyl]benzoic acid

C44H60O6 — CID 59492411

About 4-[2-[(1R,3aS,5aR,5bR,9S,11aR)-9-(3-carboxy-3-methylbutanoyl)oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]ethynyl]benzoic acid

4-[2-[(1R,3aS,5aR,5bR,9S,11aR)-9-(3-carboxy-3-methylbutanoyl)oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]ethynyl]benzoic acid (PubChem CID 59492411) has the molecular formula C44H60O6 and a molecular weight of 684.96 g/mol. Its IUPAC name is 4-[2-[(1R,3aS,5aR,5bR,9S,11aR)-9-(3-carboxy-3-methylbutanoyl)oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]ethynyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[(1R,3aS,5aR,5bR,9S,11aR)-9-(3-carboxy-3-methylbutanoyl)oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]ethynyl]benzoic acid
• PubChem CID: 59492411
• Molecular Formula: C44H60O6
• Molecular Weight: 684.96 g/mol
• Exact Mass: 684.44
• IUPAC Name: 4-[2-[(1R,3aS,5aR,5bR,9S,11aR)-9-(3-carboxy-3-methylbutanoyl)oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]ethynyl]benzoic acid
• SMILES: C=C(C)C1CC[C@]2(C#Cc3ccc(C(=O)O)cc3)CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)C5CC[C@]43C)C12
• InChI: InChI=1S/C44H60O6/c1-27(2)30-17-23-44(22-16-28-10-12-29(13-11-28)37(46)47)25-24-42(8)31(36(30)44)14-15-33-41(7)20-19-34(50-35(45)26-39(3,4)38(48)49)40(5,6)32(41)18-21-43(33,42)9/h10-13,30-34,36H,1,14-15,17-21,23-26H2,2-9H3,(H,46,47)(H,48,49)/t30?,31?,32?,33?,34-,36?,41-,42+,43+,44+/m0/s1
• InChIKey: LFCRNPCVBJWYPG-WRKVZHAMSA-N
• XLogP: 9.81
• TPSA: 100.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.96
LogP ≤ 5	9.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1R,3aS,5aR,5bR,9S,11aR)-9-(3-carboxy-3-methylbutanoyl)oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]ethynyl]benzoic acid?

The IUPAC name of 4-[2-[(1R,3aS,5aR,5bR,9S,11aR)-9-(3-carboxy-3-methylbutanoyl)oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]ethynyl]benzoic acid (CID 59492411) is 4-[2-[(1R,3aS,5aR,5bR,9S,11aR)-9-(3-carboxy-3-methylbutanoyl)oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]ethynyl]benzoic acid.

What is the SMILES notation for 4-[2-[(1R,3aS,5aR,5bR,9S,11aR)-9-(3-carboxy-3-methylbutanoyl)oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]ethynyl]benzoic acid?

The canonical SMILES for 4-[2-[(1R,3aS,5aR,5bR,9S,11aR)-9-(3-carboxy-3-methylbutanoyl)oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]ethynyl]benzoic acid is C=C(C)C1CC[C@]2(C#Cc3ccc(C(=O)O)cc3)CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)C5CC[C@]43C)C12.

What is the InChIKey of 4-[2-[(1R,3aS,5aR,5bR,9S,11aR)-9-(3-carboxy-3-methylbutanoyl)oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]ethynyl]benzoic acid?

The InChIKey is LFCRNPCVBJWYPG-WRKVZHAMSA-N. The full InChI is InChI=1S/C44H60O6/c1-27(2)30-17-23-44(22-16-28-10-12-29(13-11-28)37(46)47)25-24-42(8)31(36(30)44)14-15-33-41(7)20-19-34(50-35(45)26-39(3,4)38(48)49)40(5,6)32(41)18-21-43(33,42)9/h10-13,30-34,36H,1,14-15,17-21,23-26H2,2-9H3,(H,46,47)(H,48,49)/t30?,31?,32?,33?,34-,36?,41-,42+,43+,44+/m0/s1.

What are the key properties of 4-[2-[(1R,3aS,5aR,5bR,9S,11aR)-9-(3-carboxy-3-methylbutanoyl)oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]ethynyl]benzoic acid?

4-[2-[(1R,3aS,5aR,5bR,9S,11aR)-9-(3-carboxy-3-methylbutanoyl)oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]ethynyl]benzoic acid has a molecular weight of 684.96 g/mol, XLogP of 9.81, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(1R,3aS,5aR,5bR,9S,11aR)-9-(3-carboxy-3-methylbutanoyl)oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]ethynyl]benzoic acid is sourced from PubChem (CID 59492411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).