3-[3-[(1R,3aS,5aR,5bR,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]-3-oxopropyl]pyridine-2-carboxylic acid

C44H63NO7 — CID 58302870

About 3-[3-[(1R,3aS,5aR,5bR,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]-3-oxopropyl]pyridine-2-carboxylic acid

3-[3-[(1R,3aS,5aR,5bR,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]-3-oxopropyl]pyridine-2-carboxylic acid (PubChem CID 58302870) has the molecular formula C44H63NO7 and a molecular weight of 717.99 g/mol. Its IUPAC name is 3-[3-[(1R,3aS,5aR,5bR,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]-3-oxopropyl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[3-[(1R,3aS,5aR,5bR,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]-3-oxopropyl]pyridine-2-carboxylic acid
• PubChem CID: 58302870
• Molecular Formula: C44H63NO7
• Molecular Weight: 717.99 g/mol
• Exact Mass: 717.46
• IUPAC Name: 3-[3-[(1R,3aS,5aR,5bR,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]-3-oxopropyl]pyridine-2-carboxylic acid
• SMILES: C=C(C)C1CC[C@]2(C(=O)CCc3cccnc3C(=O)O)CC[C@]3(C)C(CCC4[C@@]5(C)CCC(OC(=O)CC(C)(C)C(=O)O)C(C)(C)C5CC[C@]43C)C12
• InChI: InChI=1S/C44H63NO7/c1-26(2)28-16-21-44(32(46)15-12-27-11-10-24-45-36(27)37(48)49)23-22-42(8)29(35(28)44)13-14-31-41(7)19-18-33(52-34(47)25-39(3,4)38(50)51)40(5,6)30(41)17-20-43(31,42)9/h10-11,24,28-31,33,35H,1,12-23,25H2,2-9H3,(H,48,49)(H,50,51)/t28?,29?,30?,31?,33?,35?,41-,42+,43+,44+/m0/s1
• InChIKey: HNEPZBJFAKGTDZ-OATRALSGSA-N
• XLogP: 9.35
• TPSA: 130.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.99
LogP ≤ 5	9.35
H-Bond Donors ≤ 5	2
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-[3-[(1R,3aS,5aR,5bR,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]-3-oxopropyl]pyridine-2-carboxylic acid?

The IUPAC name of 3-[3-[(1R,3aS,5aR,5bR,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]-3-oxopropyl]pyridine-2-carboxylic acid (CID 58302870) is 3-[3-[(1R,3aS,5aR,5bR,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]-3-oxopropyl]pyridine-2-carboxylic acid.

What is the SMILES notation for 3-[3-[(1R,3aS,5aR,5bR,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]-3-oxopropyl]pyridine-2-carboxylic acid?

The canonical SMILES for 3-[3-[(1R,3aS,5aR,5bR,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]-3-oxopropyl]pyridine-2-carboxylic acid is C=C(C)C1CC[C@]2(C(=O)CCc3cccnc3C(=O)O)CC[C@]3(C)C(CCC4[C@@]5(C)CCC(OC(=O)CC(C)(C)C(=O)O)C(C)(C)C5CC[C@]43C)C12.

What is the InChIKey of 3-[3-[(1R,3aS,5aR,5bR,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]-3-oxopropyl]pyridine-2-carboxylic acid?

The InChIKey is HNEPZBJFAKGTDZ-OATRALSGSA-N. The full InChI is InChI=1S/C44H63NO7/c1-26(2)28-16-21-44(32(46)15-12-27-11-10-24-45-36(27)37(48)49)23-22-42(8)29(35(28)44)13-14-31-41(7)19-18-33(52-34(47)25-39(3,4)38(50)51)40(5,6)30(41)17-20-43(31,42)9/h10-11,24,28-31,33,35H,1,12-23,25H2,2-9H3,(H,48,49)(H,50,51)/t28?,29?,30?,31?,33?,35?,41-,42+,43+,44+/m0/s1.

What are the key properties of 3-[3-[(1R,3aS,5aR,5bR,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]-3-oxopropyl]pyridine-2-carboxylic acid?

3-[3-[(1R,3aS,5aR,5bR,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]-3-oxopropyl]pyridine-2-carboxylic acid has a molecular weight of 717.99 g/mol, XLogP of 9.35, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(1R,3aS,5aR,5bR,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]-3-oxopropyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 58302870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).