[(2R,3aR,13aS)-2,4,10,11,13-pentaacetyloxy-1-benzoyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-3,4,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-9-yl] pyridine-3-carboxylate

C43H51NO15 — CID 138113969

About [(2R,3aR,13aS)-2,4,10,11,13-pentaacetyloxy-1-benzoyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-3,4,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-9-yl] pyridine-3-carboxylate

[(2R,3aR,13aS)-2,4,10,11,13-pentaacetyloxy-1-benzoyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-3,4,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-9-yl] pyridine-3-carboxylate (PubChem CID 138113969) has the molecular formula C43H51NO15 and a molecular weight of 821.87 g/mol. Its IUPAC name is [(2R,3aR,13aS)-2,4,10,11,13-pentaacetyloxy-1-benzoyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-3,4,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-9-yl] pyridine-3-carboxylate.

Molecular Properties

• Compound Name: [(2R,3aR,13aS)-2,4,10,11,13-pentaacetyloxy-1-benzoyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-3,4,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-9-yl] pyridine-3-carboxylate
• PubChem CID: 138113969
• Molecular Formula: C43H51NO15
• Molecular Weight: 821.87 g/mol
• Exact Mass: 821.33
• IUPAC Name: [(2R,3aR,13aS)-2,4,10,11,13-pentaacetyloxy-1-benzoyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-3,4,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-9-yl] pyridine-3-carboxylate
• SMILES: C=C1C(OC(C)=O)C(OC(C)=O)C(OC(=O)c2cccnc2)C(C)(C)C=CC(C)C(OC(C)=O)[C@@]2(O)C[C@@](C)(OC(C)=O)C(OC(=O)c3ccccc3)[C@@H]2C1OC(C)=O
• InChI: InChI=1S/C43H51NO15/c1-23-18-19-41(8,9)38(58-40(51)31-17-14-20-44-21-31)35(55-27(5)47)34(54-26(4)46)24(2)33(53-25(3)45)32-37(57-39(50)30-15-12-11-13-16-30)42(10,59-29(7)49)22-43(32,52)36(23)56-28(6)48/h11-21,23,32-38,52H,2,22H2,1,3-10H3/t23?,32-,33?,34?,35?,36?,37?,38?,42+,43+/m0/s1
• InChIKey: SHDZRELSKRRBMR-HATAMJKASA-N
• XLogP: 4.42
• TPSA: 217.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.87
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

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 [(2R,3aR,13aS)-2,4,10,11,13-pentaacetyloxy-1-benzoyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-3,4,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-9-yl] pyridine-3-carboxylate?

The IUPAC name of [(2R,3aR,13aS)-2,4,10,11,13-pentaacetyloxy-1-benzoyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-3,4,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-9-yl] pyridine-3-carboxylate (CID 138113969) is [(2R,3aR,13aS)-2,4,10,11,13-pentaacetyloxy-1-benzoyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-3,4,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-9-yl] pyridine-3-carboxylate.

What is the SMILES notation for [(2R,3aR,13aS)-2,4,10,11,13-pentaacetyloxy-1-benzoyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-3,4,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-9-yl] pyridine-3-carboxylate?

The canonical SMILES for [(2R,3aR,13aS)-2,4,10,11,13-pentaacetyloxy-1-benzoyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-3,4,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-9-yl] pyridine-3-carboxylate is C=C1C(OC(C)=O)C(OC(C)=O)C(OC(=O)c2cccnc2)C(C)(C)C=CC(C)C(OC(C)=O)[C@@]2(O)C[C@@](C)(OC(C)=O)C(OC(=O)c3ccccc3)[C@@H]2C1OC(C)=O.

What is the InChIKey of [(2R,3aR,13aS)-2,4,10,11,13-pentaacetyloxy-1-benzoyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-3,4,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-9-yl] pyridine-3-carboxylate?

The InChIKey is SHDZRELSKRRBMR-HATAMJKASA-N. The full InChI is InChI=1S/C43H51NO15/c1-23-18-19-41(8,9)38(58-40(51)31-17-14-20-44-21-31)35(55-27(5)47)34(54-26(4)46)24(2)33(53-25(3)45)32-37(57-39(50)30-15-12-11-13-16-30)42(10,59-29(7)49)22-43(32,52)36(23)56-28(6)48/h11-21,23,32-38,52H,2,22H2,1,3-10H3/t23?,32-,33?,34?,35?,36?,37?,38?,42+,43+/m0/s1.

What are the key properties of [(2R,3aR,13aS)-2,4,10,11,13-pentaacetyloxy-1-benzoyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-3,4,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-9-yl] pyridine-3-carboxylate?

[(2R,3aR,13aS)-2,4,10,11,13-pentaacetyloxy-1-benzoyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-3,4,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-9-yl] pyridine-3-carboxylate has a molecular weight of 821.87 g/mol, XLogP of 4.42, 9 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3aR,13aS)-2,4,10,11,13-pentaacetyloxy-1-benzoyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-3,4,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-9-yl] pyridine-3-carboxylate is sourced from PubChem (CID 138113969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).