2-[2-[9-(3-carboxy-3-methylbutanoyl)oxy-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-yl]ethynyl]cyclopentene-1-carboxylic acid

C39H56O6 — CID 143815758

About 2-[2-[9-(3-carboxy-3-methylbutanoyl)oxy-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-yl]ethynyl]cyclopentene-1-carboxylic acid

2-[2-[9-(3-carboxy-3-methylbutanoyl)oxy-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-yl]ethynyl]cyclopentene-1-carboxylic acid (PubChem CID 143815758) has the molecular formula C39H56O6 and a molecular weight of 620.87 g/mol. Its IUPAC name is 2-[2-[9-(3-carboxy-3-methylbutanoyl)oxy-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-yl]ethynyl]cyclopentene-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-[2-[9-(3-carboxy-3-methylbutanoyl)oxy-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-yl]ethynyl]cyclopentene-1-carboxylic acid
• PubChem CID: 143815758
• Molecular Formula: C39H56O6
• Molecular Weight: 620.87 g/mol
• Exact Mass: 620.41
• IUPAC Name: 2-[2-[9-(3-carboxy-3-methylbutanoyl)oxy-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-yl]ethynyl]cyclopentene-1-carboxylic acid
• SMILES: CC(C)(CC(=O)OC1CCC2(C)C(CCC3(C)C4CCC5(C#CC6=C(C(=O)O)CCC6)CCCC5C4CCC32)C1(C)C)C(=O)O
• InChI: InChI=1S/C39H56O6/c1-35(2,34(43)44)23-32(40)45-31-17-20-38(6)29(36(31,3)4)16-19-37(5)27-15-22-39(21-14-24-9-7-10-25(24)33(41)42)18-8-11-28(39)26(27)12-13-30(37)38/h26-31H,7-13,15-20,22-23H2,1-6H3,(H,41,42)(H,43,44)
• InChIKey: VRLYIKOPYUAHIP-UHFFFAOYSA-N
• XLogP: 8.43
• TPSA: 100.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.87
LogP ≤ 5	8.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[9-(3-carboxy-3-methylbutanoyl)oxy-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-yl]ethynyl]cyclopentene-1-carboxylic acid?

The IUPAC name of 2-[2-[9-(3-carboxy-3-methylbutanoyl)oxy-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-yl]ethynyl]cyclopentene-1-carboxylic acid (CID 143815758) is 2-[2-[9-(3-carboxy-3-methylbutanoyl)oxy-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-yl]ethynyl]cyclopentene-1-carboxylic acid.

What is the SMILES notation for 2-[2-[9-(3-carboxy-3-methylbutanoyl)oxy-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-yl]ethynyl]cyclopentene-1-carboxylic acid?

The canonical SMILES for 2-[2-[9-(3-carboxy-3-methylbutanoyl)oxy-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-yl]ethynyl]cyclopentene-1-carboxylic acid is CC(C)(CC(=O)OC1CCC2(C)C(CCC3(C)C4CCC5(C#CC6=C(C(=O)O)CCC6)CCCC5C4CCC32)C1(C)C)C(=O)O.

What is the InChIKey of 2-[2-[9-(3-carboxy-3-methylbutanoyl)oxy-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-yl]ethynyl]cyclopentene-1-carboxylic acid?

The InChIKey is VRLYIKOPYUAHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H56O6/c1-35(2,34(43)44)23-32(40)45-31-17-20-38(6)29(36(31,3)4)16-19-37(5)27-15-22-39(21-14-24-9-7-10-25(24)33(41)42)18-8-11-28(39)26(27)12-13-30(37)38/h26-31H,7-13,15-20,22-23H2,1-6H3,(H,41,42)(H,43,44).

What are the key properties of 2-[2-[9-(3-carboxy-3-methylbutanoyl)oxy-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-yl]ethynyl]cyclopentene-1-carboxylic acid?

2-[2-[9-(3-carboxy-3-methylbutanoyl)oxy-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-yl]ethynyl]cyclopentene-1-carboxylic acid has a molecular weight of 620.87 g/mol, XLogP of 8.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[9-(3-carboxy-3-methylbutanoyl)oxy-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-yl]ethynyl]cyclopentene-1-carboxylic acid is sourced from PubChem (CID 143815758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).