3-[[[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]chrysene-3a-carbonyl]amino]methyl]pyridine-2-carboxylic acid

C43H62N2O7 — CID 75074020

About 3-[[[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]chrysene-3a-carbonyl]amino]methyl]pyridine-2-carboxylic acid

3-[[[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]chrysene-3a-carbonyl]amino]methyl]pyridine-2-carboxylic acid (PubChem CID 75074020) has the molecular formula C43H62N2O7 and a molecular weight of 718.98 g/mol. Its IUPAC name is 3-[[[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]chrysene-3a-carbonyl]amino]methyl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[[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]chrysene-3a-carbonyl]amino]methyl]pyridine-2-carboxylic acid
• PubChem CID: 75074020
• Molecular Formula: C43H62N2O7
• Molecular Weight: 718.98 g/mol
• Exact Mass: 718.46
• IUPAC Name: 3-[[[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]chrysene-3a-carbonyl]amino]methyl]pyridine-2-carboxylic acid
• SMILES: C=C(C)C1CCC2(C(=O)NCc3cccnc3C(=O)O)CCC3(C)C(CCC4C5(C)CCC(OC(=O)CC(C)(C)C(=O)O)C(C)(C)C5CCC43C)C12
• InChI: InChI=1S/C43H62N2O7/c1-25(2)27-14-19-43(36(49)45-24-26-11-10-22-44-34(26)35(47)48)21-20-41(8)28(33(27)43)12-13-30-40(7)17-16-31(52-32(46)23-38(3,4)37(50)51)39(5,6)29(40)15-18-42(30,41)9/h10-11,22,27-31,33H,1,12-21,23-24H2,2-9H3,(H,45,49)(H,47,48)(H,50,51)
• InChIKey: RLUOKGZNCCEAMF-UHFFFAOYSA-N
• XLogP: 8.47
• TPSA: 142.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.98
LogP ≤ 5	8.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[[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]chrysene-3a-carbonyl]amino]methyl]pyridine-2-carboxylic acid?

The IUPAC name of 3-[[[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]chrysene-3a-carbonyl]amino]methyl]pyridine-2-carboxylic acid (CID 75074020) is 3-[[[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]chrysene-3a-carbonyl]amino]methyl]pyridine-2-carboxylic acid.

What is the SMILES notation for 3-[[[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]chrysene-3a-carbonyl]amino]methyl]pyridine-2-carboxylic acid?

The canonical SMILES for 3-[[[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]chrysene-3a-carbonyl]amino]methyl]pyridine-2-carboxylic acid is C=C(C)C1CCC2(C(=O)NCc3cccnc3C(=O)O)CCC3(C)C(CCC4C5(C)CCC(OC(=O)CC(C)(C)C(=O)O)C(C)(C)C5CCC43C)C12.

What is the InChIKey of 3-[[[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]chrysene-3a-carbonyl]amino]methyl]pyridine-2-carboxylic acid?

The InChIKey is RLUOKGZNCCEAMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H62N2O7/c1-25(2)27-14-19-43(36(49)45-24-26-11-10-22-44-34(26)35(47)48)21-20-41(8)28(33(27)43)12-13-30-40(7)17-16-31(52-32(46)23-38(3,4)37(50)51)39(5,6)29(40)15-18-42(30,41)9/h10-11,22,27-31,33H,1,12-21,23-24H2,2-9H3,(H,45,49)(H,47,48)(H,50,51).

What are the key properties of 3-[[[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]chrysene-3a-carbonyl]amino]methyl]pyridine-2-carboxylic acid?

3-[[[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]chrysene-3a-carbonyl]amino]methyl]pyridine-2-carboxylic acid has a molecular weight of 718.98 g/mol, XLogP of 8.47, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[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]chrysene-3a-carbonyl]amino]methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 75074020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).