(3a,4-diacetyloxy-1-benzoyloxy-2,5,8,8,12-pentamethyl-9-oxo-1,2,3,4,5,10,11,13a-octahydrocyclopenta[12]annulen-11-yl) pyridine-3-carboxylate

C37H43NO9 — CID 162949486

About (3a,4-diacetyloxy-1-benzoyloxy-2,5,8,8,12-pentamethyl-9-oxo-1,2,3,4,5,10,11,13a-octahydrocyclopenta[12]annulen-11-yl) pyridine-3-carboxylate

(3a,4-diacetyloxy-1-benzoyloxy-2,5,8,8,12-pentamethyl-9-oxo-1,2,3,4,5,10,11,13a-octahydrocyclopenta[12]annulen-11-yl) pyridine-3-carboxylate (PubChem CID 162949486) has the molecular formula C37H43NO9 and a molecular weight of 645.75 g/mol. Its IUPAC name is (3a,4-diacetyloxy-1-benzoyloxy-2,5,8,8,12-pentamethyl-9-oxo-1,2,3,4,5,10,11,13a-octahydrocyclopenta[12]annulen-11-yl) pyridine-3-carboxylate.

Molecular Properties

• Compound Name: (3a,4-diacetyloxy-1-benzoyloxy-2,5,8,8,12-pentamethyl-9-oxo-1,2,3,4,5,10,11,13a-octahydrocyclopenta[12]annulen-11-yl) pyridine-3-carboxylate
• PubChem CID: 162949486
• Molecular Formula: C37H43NO9
• Molecular Weight: 645.75 g/mol
• Exact Mass: 645.29
• IUPAC Name: (3a,4-diacetyloxy-1-benzoyloxy-2,5,8,8,12-pentamethyl-9-oxo-1,2,3,4,5,10,11,13a-octahydrocyclopenta[12]annulen-11-yl) pyridine-3-carboxylate
• SMILES: CC(=O)OC1C(C)C=CC(C)(C)C(=O)CC(OC(=O)c2cccnc2)C(C)=CC2C(OC(=O)c3ccccc3)C(C)CC21OC(C)=O
• InChI: InChI=1S/C37H43NO9/c1-22-15-16-36(6,7)31(41)19-30(45-35(43)28-14-11-17-38-21-28)23(2)18-29-32(46-34(42)27-12-9-8-10-13-27)24(3)20-37(29,47-26(5)40)33(22)44-25(4)39/h8-18,21-22,24,29-30,32-33H,19-20H2,1-7H3
• InChIKey: DTEIMVRBDJBZAX-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 135.16 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.75
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3a,4-diacetyloxy-1-benzoyloxy-2,5,8,8,12-pentamethyl-9-oxo-1,2,3,4,5,10,11,13a-octahydrocyclopenta[12]annulen-11-yl) pyridine-3-carboxylate?

The IUPAC name of (3a,4-diacetyloxy-1-benzoyloxy-2,5,8,8,12-pentamethyl-9-oxo-1,2,3,4,5,10,11,13a-octahydrocyclopenta[12]annulen-11-yl) pyridine-3-carboxylate (CID 162949486) is (3a,4-diacetyloxy-1-benzoyloxy-2,5,8,8,12-pentamethyl-9-oxo-1,2,3,4,5,10,11,13a-octahydrocyclopenta[12]annulen-11-yl) pyridine-3-carboxylate.

What is the SMILES notation for (3a,4-diacetyloxy-1-benzoyloxy-2,5,8,8,12-pentamethyl-9-oxo-1,2,3,4,5,10,11,13a-octahydrocyclopenta[12]annulen-11-yl) pyridine-3-carboxylate?

The canonical SMILES for (3a,4-diacetyloxy-1-benzoyloxy-2,5,8,8,12-pentamethyl-9-oxo-1,2,3,4,5,10,11,13a-octahydrocyclopenta[12]annulen-11-yl) pyridine-3-carboxylate is CC(=O)OC1C(C)C=CC(C)(C)C(=O)CC(OC(=O)c2cccnc2)C(C)=CC2C(OC(=O)c3ccccc3)C(C)CC21OC(C)=O.

What is the InChIKey of (3a,4-diacetyloxy-1-benzoyloxy-2,5,8,8,12-pentamethyl-9-oxo-1,2,3,4,5,10,11,13a-octahydrocyclopenta[12]annulen-11-yl) pyridine-3-carboxylate?

The InChIKey is DTEIMVRBDJBZAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43NO9/c1-22-15-16-36(6,7)31(41)19-30(45-35(43)28-14-11-17-38-21-28)23(2)18-29-32(46-34(42)27-12-9-8-10-13-27)24(3)20-37(29,47-26(5)40)33(22)44-25(4)39/h8-18,21-22,24,29-30,32-33H,19-20H2,1-7H3.

What are the key properties of (3a,4-diacetyloxy-1-benzoyloxy-2,5,8,8,12-pentamethyl-9-oxo-1,2,3,4,5,10,11,13a-octahydrocyclopenta[12]annulen-11-yl) pyridine-3-carboxylate?

(3a,4-diacetyloxy-1-benzoyloxy-2,5,8,8,12-pentamethyl-9-oxo-1,2,3,4,5,10,11,13a-octahydrocyclopenta[12]annulen-11-yl) pyridine-3-carboxylate has a molecular weight of 645.75 g/mol, XLogP of 5.86, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3a,4-diacetyloxy-1-benzoyloxy-2,5,8,8,12-pentamethyl-9-oxo-1,2,3,4,5,10,11,13a-octahydrocyclopenta[12]annulen-11-yl) pyridine-3-carboxylate is sourced from PubChem (CID 162949486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).