4-[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]ethynyl]-1,2,3,6-tetrahydropyridine-5-carboxylic acid

C43H63NO6 — CID 143815841

About 4-[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]ethynyl]-1,2,3,6-tetrahydropyridine-5-carboxylic acid

4-[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]ethynyl]-1,2,3,6-tetrahydropyridine-5-carboxylic acid (PubChem CID 143815841) has the molecular formula C43H63NO6 and a molecular weight of 689.98 g/mol. Its IUPAC name is 4-[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]ethynyl]-1,2,3,6-tetrahydropyridine-5-carboxylic acid.

Molecular Properties

• Compound Name: 4-[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]ethynyl]-1,2,3,6-tetrahydropyridine-5-carboxylic acid
• PubChem CID: 143815841
• Molecular Formula: C43H63NO6
• Molecular Weight: 689.98 g/mol
• Exact Mass: 689.47
• IUPAC Name: 4-[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]ethynyl]-1,2,3,6-tetrahydropyridine-5-carboxylic acid
• SMILES: C=C(C)C1CCC2(C#CC3=C(C(=O)O)CNCC3)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/C43H63NO6/c1-26(2)28-13-20-43(19-12-27-16-23-44-25-29(27)36(46)47)22-21-41(8)30(35(28)43)10-11-32-40(7)17-15-33(50-34(45)24-38(3,4)37(48)49)39(5,6)31(40)14-18-42(32,41)9/h28,30-33,35,44H,1,10-11,13-18,20-25H2,2-9H3,(H,46,47)(H,48,49)/t28?,30?,31?,32?,33-,35?,40-,41+,42+,43?/m0/s1
• InChIKey: CGMQLWPJWFKLQF-VOTRFAJKSA-N
• XLogP: 8.43
• TPSA: 112.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.98
LogP ≤ 5	8.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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,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]-1,2,3,6-tetrahydropyridine-5-carboxylic acid?

The IUPAC name of 4-[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]ethynyl]-1,2,3,6-tetrahydropyridine-5-carboxylic acid (CID 143815841) is 4-[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]ethynyl]-1,2,3,6-tetrahydropyridine-5-carboxylic acid.

What is the SMILES notation for 4-[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]ethynyl]-1,2,3,6-tetrahydropyridine-5-carboxylic acid?

The canonical SMILES for 4-[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]ethynyl]-1,2,3,6-tetrahydropyridine-5-carboxylic acid is C=C(C)C1CCC2(C#CC3=C(C(=O)O)CNCC3)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,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]-1,2,3,6-tetrahydropyridine-5-carboxylic acid?

The InChIKey is CGMQLWPJWFKLQF-VOTRFAJKSA-N. The full InChI is InChI=1S/C43H63NO6/c1-26(2)28-13-20-43(19-12-27-16-23-44-25-29(27)36(46)47)22-21-41(8)30(35(28)43)10-11-32-40(7)17-15-33(50-34(45)24-38(3,4)37(48)49)39(5,6)31(40)14-18-42(32,41)9/h28,30-33,35,44H,1,10-11,13-18,20-25H2,2-9H3,(H,46,47)(H,48,49)/t28?,30?,31?,32?,33-,35?,40-,41+,42+,43?/m0/s1.

What are the key properties of 4-[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]ethynyl]-1,2,3,6-tetrahydropyridine-5-carboxylic acid?

4-[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]ethynyl]-1,2,3,6-tetrahydropyridine-5-carboxylic acid has a molecular weight of 689.98 g/mol, XLogP of 8.43, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[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]ethynyl]-1,2,3,6-tetrahydropyridine-5-carboxylic acid is sourced from PubChem (CID 143815841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).