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]-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid

C48H71NO8 — CID 59492414

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]-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridine-5-carboxylic 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]-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid (PubChem CID 59492414) has the molecular formula C48H71NO8 and a molecular weight of 790.09 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]-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridine-5-carboxylic 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]-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid
• PubChem CID: 59492414
• Molecular Formula: C48H71NO8
• Molecular Weight: 790.09 g/mol
• Exact Mass: 789.52
• 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]-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid
• SMILES: C=C(C)C1CC[C@]2(C#CC3=C(C(=O)O)CN(C(=O)OC(C)(C)C)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/C48H71NO8/c1-29(2)31-16-23-48(22-15-30-19-26-49(28-32(30)39(51)52)41(55)57-42(3,4)5)25-24-46(11)33(38(31)48)13-14-35-45(10)20-18-36(56-37(50)27-43(6,7)40(53)54)44(8,9)34(45)17-21-47(35,46)12/h31,33-36,38H,1,13-14,16-21,23-28H2,2-12H3,(H,51,52)(H,53,54)/t31?,33?,34?,35?,36-,38?,45-,46+,47+,48+/m0/s1
• InChIKey: CTWCENGMFOFMCG-LQBNKCPISA-N
• XLogP: 10.08
• TPSA: 130.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.09
LogP ≤ 5	10.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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]-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridine-5-carboxylic 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]-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid (CID 59492414) 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]-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridine-5-carboxylic 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]-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridine-5-carboxylic 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]-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid is C=C(C)C1CC[C@]2(C#CC3=C(C(=O)O)CN(C(=O)OC(C)(C)C)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]-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid?

The InChIKey is CTWCENGMFOFMCG-LQBNKCPISA-N. The full InChI is InChI=1S/C48H71NO8/c1-29(2)31-16-23-48(22-15-30-19-26-49(28-32(30)39(51)52)41(55)57-42(3,4)5)25-24-46(11)33(38(31)48)13-14-35-45(10)20-18-36(56-37(50)27-43(6,7)40(53)54)44(8,9)34(45)17-21-47(35,46)12/h31,33-36,38H,1,13-14,16-21,23-28H2,2-12H3,(H,51,52)(H,53,54)/t31?,33?,34?,35?,36-,38?,45-,46+,47+,48+/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]-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridine-5-carboxylic 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]-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid has a molecular weight of 790.09 g/mol, XLogP of 10.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 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]-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid is sourced from PubChem (CID 59492414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).