[(1S,2S,3aR,5S,6E,9S,10S,11S,13R,13aR)-10,13-diacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-1,11-bis(2-methylpropanoyloxy)-4-oxo-2,3,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-9-yl] pyridine-3-carboxylate

C38H51NO12 — CID 54589432

About [(1S,2S,3aR,5S,6E,9S,10S,11S,13R,13aR)-10,13-diacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-1,11-bis(2-methylpropanoyloxy)-4-oxo-2,3,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-9-yl] pyridine-3-carboxylate

[(1S,2S,3aR,5S,6E,9S,10S,11S,13R,13aR)-10,13-diacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-1,11-bis(2-methylpropanoyloxy)-4-oxo-2,3,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-9-yl] pyridine-3-carboxylate (PubChem CID 54589432) has the molecular formula C38H51NO12 and a molecular weight of 713.82 g/mol. Its IUPAC name is [(1S,2S,3aR,5S,6E,9S,10S,11S,13R,13aR)-10,13-diacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-1,11-bis(2-methylpropanoyloxy)-4-oxo-2,3,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-9-yl] pyridine-3-carboxylate.

Molecular Properties

• Compound Name: [(1S,2S,3aR,5S,6E,9S,10S,11S,13R,13aR)-10,13-diacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-1,11-bis(2-methylpropanoyloxy)-4-oxo-2,3,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-9-yl] pyridine-3-carboxylate
• PubChem CID: 54589432
• Molecular Formula: C38H51NO12
• Molecular Weight: 713.82 g/mol
• Exact Mass: 713.34
• IUPAC Name: [(1S,2S,3aR,5S,6E,9S,10S,11S,13R,13aR)-10,13-diacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-1,11-bis(2-methylpropanoyloxy)-4-oxo-2,3,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-9-yl] pyridine-3-carboxylate
• SMILES: C=C1[C@H](OC(=O)C(C)C)[C@@H](OC(C)=O)[C@@H](OC(=O)c2cccnc2)C(C)(C)/C=C/[C@H](C)C(=O)[C@@]2(O)C[C@H](C)[C@H](OC(=O)C(C)C)[C@@H]2[C@H]1OC(C)=O
• InChI: InChI=1S/C38H51NO12/c1-19(2)34(43)49-28-22(6)17-38(46)27(28)29(47-24(8)40)23(7)30(50-35(44)20(3)4)31(48-25(9)41)33(37(10,11)15-14-21(5)32(38)42)51-36(45)26-13-12-16-39-18-26/h12-16,18-22,27-31,33,46H,7,17H2,1-6,8-11H3/b15-14+/t21-,22-,27+,28-,29-,30-,31+,33+,38+/m0/s1
• InChIKey: QNIVSQRXIMBCGD-RNDMRXMMSA-N
• XLogP: 4.35
• TPSA: 181.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.82
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

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 [(1S,2S,3aR,5S,6E,9S,10S,11S,13R,13aR)-10,13-diacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-1,11-bis(2-methylpropanoyloxy)-4-oxo-2,3,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-9-yl] pyridine-3-carboxylate?

The IUPAC name of [(1S,2S,3aR,5S,6E,9S,10S,11S,13R,13aR)-10,13-diacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-1,11-bis(2-methylpropanoyloxy)-4-oxo-2,3,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-9-yl] pyridine-3-carboxylate (CID 54589432) is [(1S,2S,3aR,5S,6E,9S,10S,11S,13R,13aR)-10,13-diacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-1,11-bis(2-methylpropanoyloxy)-4-oxo-2,3,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-9-yl] pyridine-3-carboxylate.

What is the SMILES notation for [(1S,2S,3aR,5S,6E,9S,10S,11S,13R,13aR)-10,13-diacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-1,11-bis(2-methylpropanoyloxy)-4-oxo-2,3,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-9-yl] pyridine-3-carboxylate?

The canonical SMILES for [(1S,2S,3aR,5S,6E,9S,10S,11S,13R,13aR)-10,13-diacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-1,11-bis(2-methylpropanoyloxy)-4-oxo-2,3,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-9-yl] pyridine-3-carboxylate is C=C1[C@H](OC(=O)C(C)C)[C@@H](OC(C)=O)[C@@H](OC(=O)c2cccnc2)C(C)(C)/C=C/[C@H](C)C(=O)[C@@]2(O)C[C@H](C)[C@H](OC(=O)C(C)C)[C@@H]2[C@H]1OC(C)=O.

What is the InChIKey of [(1S,2S,3aR,5S,6E,9S,10S,11S,13R,13aR)-10,13-diacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-1,11-bis(2-methylpropanoyloxy)-4-oxo-2,3,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-9-yl] pyridine-3-carboxylate?

The InChIKey is QNIVSQRXIMBCGD-RNDMRXMMSA-N. The full InChI is InChI=1S/C38H51NO12/c1-19(2)34(43)49-28-22(6)17-38(46)27(28)29(47-24(8)40)23(7)30(50-35(44)20(3)4)31(48-25(9)41)33(37(10,11)15-14-21(5)32(38)42)51-36(45)26-13-12-16-39-18-26/h12-16,18-22,27-31,33,46H,7,17H2,1-6,8-11H3/b15-14+/t21-,22-,27+,28-,29-,30-,31+,33+,38+/m0/s1.

What are the key properties of [(1S,2S,3aR,5S,6E,9S,10S,11S,13R,13aR)-10,13-diacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-1,11-bis(2-methylpropanoyloxy)-4-oxo-2,3,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-9-yl] pyridine-3-carboxylate?

[(1S,2S,3aR,5S,6E,9S,10S,11S,13R,13aR)-10,13-diacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-1,11-bis(2-methylpropanoyloxy)-4-oxo-2,3,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-9-yl] pyridine-3-carboxylate has a molecular weight of 713.82 g/mol, XLogP of 4.35, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3aR,5S,6E,9S,10S,11S,13R,13aR)-10,13-diacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-1,11-bis(2-methylpropanoyloxy)-4-oxo-2,3,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-9-yl] pyridine-3-carboxylate is sourced from PubChem (CID 54589432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).