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

C42H55NO10 — CID 177412383

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

[(1S,3aR,5R,6Z,10R,11S,13aR)-13-acetyloxy-10-benzoyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-11-(2-methylpropoxy)-4-oxo-1-propoxy-2,3,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-9-yl] pyridine-3-carboxylate (PubChem CID 177412383) has the molecular formula C42H55NO10 and a molecular weight of 733.90 g/mol. Its IUPAC name is [(1S,3aR,5R,6Z,10R,11S,13aR)-13-acetyloxy-10-benzoyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-11-(2-methylpropoxy)-4-oxo-1-propoxy-2,3,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-9-yl] pyridine-3-carboxylate.

Molecular Properties

• Compound Name: [(1S,3aR,5R,6Z,10R,11S,13aR)-13-acetyloxy-10-benzoyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-11-(2-methylpropoxy)-4-oxo-1-propoxy-2,3,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-9-yl] pyridine-3-carboxylate
• PubChem CID: 177412383
• Molecular Formula: C42H55NO10
• Molecular Weight: 733.90 g/mol
• Exact Mass: 733.38
• IUPAC Name: [(1S,3aR,5R,6Z,10R,11S,13aR)-13-acetyloxy-10-benzoyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-11-(2-methylpropoxy)-4-oxo-1-propoxy-2,3,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-9-yl] pyridine-3-carboxylate
• SMILES: C=C1C(OC(C)=O)[C@H]2[C@@H](OCCC)C(C)C[C@]2(O)C(=O)[C@H](C)/C=C\C(C)(C)C(OC(=O)c2cccnc2)[C@H](OC(=O)c2ccccc2)[C@H]1OCC(C)C
• InChI: InChI=1S/C42H55NO10/c1-10-21-49-33-27(5)22-42(48)32(33)34(51-29(7)44)28(6)35(50-24-25(2)3)36(52-39(46)30-15-12-11-13-16-30)38(41(8,9)19-18-26(4)37(42)45)53-40(47)31-17-14-20-43-23-31/h11-20,23,25-27,32-36,38,48H,6,10,21-22,24H2,1-5,7-9H3/b19-18-/t26-,27?,32-,33+,34?,35+,36-,38?,42-/m1/s1
• InChIKey: MEINPPKQFMYLQJ-PFVIETNDSA-N
• XLogP: 6.35
• TPSA: 147.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	733.90
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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

The IUPAC name of [(1S,3aR,5R,6Z,10R,11S,13aR)-13-acetyloxy-10-benzoyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-11-(2-methylpropoxy)-4-oxo-1-propoxy-2,3,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-9-yl] pyridine-3-carboxylate (CID 177412383) is [(1S,3aR,5R,6Z,10R,11S,13aR)-13-acetyloxy-10-benzoyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-11-(2-methylpropoxy)-4-oxo-1-propoxy-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,3aR,5R,6Z,10R,11S,13aR)-13-acetyloxy-10-benzoyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-11-(2-methylpropoxy)-4-oxo-1-propoxy-2,3,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-9-yl] pyridine-3-carboxylate?

The canonical SMILES for [(1S,3aR,5R,6Z,10R,11S,13aR)-13-acetyloxy-10-benzoyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-11-(2-methylpropoxy)-4-oxo-1-propoxy-2,3,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-9-yl] pyridine-3-carboxylate is C=C1C(OC(C)=O)[C@H]2[C@@H](OCCC)C(C)C[C@]2(O)C(=O)[C@H](C)/C=C\C(C)(C)C(OC(=O)c2cccnc2)[C@H](OC(=O)c2ccccc2)[C@H]1OCC(C)C.

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

The InChIKey is MEINPPKQFMYLQJ-PFVIETNDSA-N. The full InChI is InChI=1S/C42H55NO10/c1-10-21-49-33-27(5)22-42(48)32(33)34(51-29(7)44)28(6)35(50-24-25(2)3)36(52-39(46)30-15-12-11-13-16-30)38(41(8,9)19-18-26(4)37(42)45)53-40(47)31-17-14-20-43-23-31/h11-20,23,25-27,32-36,38,48H,6,10,21-22,24H2,1-5,7-9H3/b19-18-/t26-,27?,32-,33+,34?,35+,36-,38?,42-/m1/s1.

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

[(1S,3aR,5R,6Z,10R,11S,13aR)-13-acetyloxy-10-benzoyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-11-(2-methylpropoxy)-4-oxo-1-propoxy-2,3,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-9-yl] pyridine-3-carboxylate has a molecular weight of 733.90 g/mol, XLogP of 6.35, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3aR,5R,6Z,10R,11S,13aR)-13-acetyloxy-10-benzoyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-11-(2-methylpropoxy)-4-oxo-1-propoxy-2,3,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-9-yl] pyridine-3-carboxylate is sourced from PubChem (CID 177412383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).