2-[(1R,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]pyridine-3-carboxylic acid

C41H59NO6 — CID 89026439

About 2-[(1R,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]pyridine-3-carboxylic acid

2-[(1R,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]pyridine-3-carboxylic acid (PubChem CID 89026439) has the molecular formula C41H59NO6 and a molecular weight of 661.92 g/mol. Its IUPAC name is 2-[(1R,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]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(1R,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]pyridine-3-carboxylic acid
• PubChem CID: 89026439
• Molecular Formula: C41H59NO6
• Molecular Weight: 661.92 g/mol
• Exact Mass: 661.43
• IUPAC Name: 2-[(1R,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]pyridine-3-carboxylic acid
• SMILES: C=C(C)C1CCC2(c3ncccc3C(=O)O)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/C41H59NO6/c1-24(2)25-14-19-41(33-26(34(44)45)11-10-22-42-33)21-20-39(8)27(32(25)41)12-13-29-38(7)17-16-30(48-31(43)23-36(3,4)35(46)47)37(5,6)28(38)15-18-40(29,39)9/h10-11,22,25,27-30,32H,1,12-21,23H2,2-9H3,(H,44,45)(H,46,47)/t25?,27?,28?,29?,30-,32?,38-,39+,40+,41?/m0/s1
• InChIKey: DHYJMORMOUEHAA-KSDRSYFJSA-N
• XLogP: 9.10
• TPSA: 113.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.92
LogP ≤ 5	9.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,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]pyridine-3-carboxylic acid?

The IUPAC name of 2-[(1R,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]pyridine-3-carboxylic acid (CID 89026439) is 2-[(1R,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]pyridine-3-carboxylic acid.

What is the SMILES notation for 2-[(1R,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]pyridine-3-carboxylic acid?

The canonical SMILES for 2-[(1R,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]pyridine-3-carboxylic acid is C=C(C)C1CCC2(c3ncccc3C(=O)O)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 2-[(1R,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]pyridine-3-carboxylic acid?

The InChIKey is DHYJMORMOUEHAA-KSDRSYFJSA-N. The full InChI is InChI=1S/C41H59NO6/c1-24(2)25-14-19-41(33-26(34(44)45)11-10-22-42-33)21-20-39(8)27(32(25)41)12-13-29-38(7)17-16-30(48-31(43)23-36(3,4)35(46)47)37(5,6)28(38)15-18-40(29,39)9/h10-11,22,25,27-30,32H,1,12-21,23H2,2-9H3,(H,44,45)(H,46,47)/t25?,27?,28?,29?,30-,32?,38-,39+,40+,41?/m0/s1.

What are the key properties of 2-[(1R,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]pyridine-3-carboxylic acid?

2-[(1R,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]pyridine-3-carboxylic acid has a molecular weight of 661.92 g/mol, XLogP of 9.10, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,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]pyridine-3-carboxylic acid is sourced from PubChem (CID 89026439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).