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

C45H57NO14 — CID 171357984

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

[(1R,2R,3aR,4S,5S,6E,9S,10S,11S,13R,13aS)-1,9,10,11-tetraacetyloxy-4-benzoyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-13-(2-methylpropoxy)-3,4,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-2-yl] pyridine-4-carboxylate (PubChem CID 171357984) has the molecular formula C45H57NO14 and a molecular weight of 835.94 g/mol. Its IUPAC name is [(1R,2R,3aR,4S,5S,6E,9S,10S,11S,13R,13aS)-1,9,10,11-tetraacetyloxy-4-benzoyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-13-(2-methylpropoxy)-3,4,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-2-yl] pyridine-4-carboxylate.

Molecular Properties

• Compound Name: [(1R,2R,3aR,4S,5S,6E,9S,10S,11S,13R,13aS)-1,9,10,11-tetraacetyloxy-4-benzoyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-13-(2-methylpropoxy)-3,4,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-2-yl] pyridine-4-carboxylate
• PubChem CID: 171357984
• Molecular Formula: C45H57NO14
• Molecular Weight: 835.94 g/mol
• Exact Mass: 835.38
• IUPAC Name: [(1R,2R,3aR,4S,5S,6E,9S,10S,11S,13R,13aS)-1,9,10,11-tetraacetyloxy-4-benzoyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-13-(2-methylpropoxy)-3,4,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-2-yl] pyridine-4-carboxylate
• SMILES: C=C1[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(C)(C)/C=C/[C@H](C)[C@H](OC(=O)c2ccccc2)[C@@]2(O)C[C@@](C)(OC(=O)c3ccncc3)[C@H](OC(C)=O)[C@@H]2[C@H]1OCC(C)C
• InChI: InChI=1S/C45H57NO14/c1-25(2)23-54-35-27(4)36(55-28(5)47)37(56-29(6)48)40(58-31(8)50)43(9,10)20-17-26(3)38(59-41(51)32-15-13-12-14-16-32)45(53)24-44(11,39(34(35)45)57-30(7)49)60-42(52)33-18-21-46-22-19-33/h12-22,25-26,34-40,53H,4,23-24H2,1-3,5-11H3/b20-17+/t26-,34-,35-,36-,37+,38-,39+,40+,44+,45+/m0/s1
• InChIKey: IQVBXTRNOJACAP-FKAUWHHISA-N
• XLogP: 5.53
• TPSA: 200.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	835.94
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

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

The IUPAC name of [(1R,2R,3aR,4S,5S,6E,9S,10S,11S,13R,13aS)-1,9,10,11-tetraacetyloxy-4-benzoyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-13-(2-methylpropoxy)-3,4,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-2-yl] pyridine-4-carboxylate (CID 171357984) is [(1R,2R,3aR,4S,5S,6E,9S,10S,11S,13R,13aS)-1,9,10,11-tetraacetyloxy-4-benzoyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-13-(2-methylpropoxy)-3,4,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-2-yl] pyridine-4-carboxylate.

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

The canonical SMILES for [(1R,2R,3aR,4S,5S,6E,9S,10S,11S,13R,13aS)-1,9,10,11-tetraacetyloxy-4-benzoyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-13-(2-methylpropoxy)-3,4,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-2-yl] pyridine-4-carboxylate is C=C1[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(C)(C)/C=C/[C@H](C)[C@H](OC(=O)c2ccccc2)[C@@]2(O)C[C@@](C)(OC(=O)c3ccncc3)[C@H](OC(C)=O)[C@@H]2[C@H]1OCC(C)C.

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

The InChIKey is IQVBXTRNOJACAP-FKAUWHHISA-N. The full InChI is InChI=1S/C45H57NO14/c1-25(2)23-54-35-27(4)36(55-28(5)47)37(56-29(6)48)40(58-31(8)50)43(9,10)20-17-26(3)38(59-41(51)32-15-13-12-14-16-32)45(53)24-44(11,39(34(35)45)57-30(7)49)60-42(52)33-18-21-46-22-19-33/h12-22,25-26,34-40,53H,4,23-24H2,1-3,5-11H3/b20-17+/t26-,34-,35-,36-,37+,38-,39+,40+,44+,45+/m0/s1.

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

[(1R,2R,3aR,4S,5S,6E,9S,10S,11S,13R,13aS)-1,9,10,11-tetraacetyloxy-4-benzoyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-13-(2-methylpropoxy)-3,4,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-2-yl] pyridine-4-carboxylate has a molecular weight of 835.94 g/mol, XLogP of 5.53, 11 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,3aR,4S,5S,6E,9S,10S,11S,13R,13aS)-1,9,10,11-tetraacetyloxy-4-benzoyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-13-(2-methylpropoxy)-3,4,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-2-yl] pyridine-4-carboxylate is sourced from PubChem (CID 171357984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).