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

C39H59NO9 — CID 177411303

About [(1S,3aR,5R,6Z,10R,11S,13aR)-13-acetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-10,11-bis(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-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-10,11-bis(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 177411303) has the molecular formula C39H59NO9 and a molecular weight of 685.90 g/mol. Its IUPAC name is [(1S,3aR,5R,6Z,10R,11S,13aR)-13-acetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-10,11-bis(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-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-10,11-bis(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: 177411303
• Molecular Formula: C39H59NO9
• Molecular Weight: 685.90 g/mol
• Exact Mass: 685.42
• IUPAC Name: [(1S,3aR,5R,6Z,10R,11S,13aR)-13-acetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-10,11-bis(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](OCC(C)C)[C@H]1OCC(C)C
• InChI: InChI=1S/C39H59NO9/c1-12-18-45-31-26(7)19-39(44)30(31)32(48-28(9)41)27(8)33(46-21-23(2)3)34(47-22-24(4)5)36(38(10,11)16-15-25(6)35(39)42)49-37(43)29-14-13-17-40-20-29/h13-17,20,23-26,30-34,36,44H,8,12,18-19,21-22H2,1-7,9-11H3/b16-15-/t25-,26?,30-,31+,32?,33+,34-,36?,39-/m1/s1
• InChIKey: ZNZYEMOBNKYXLA-WTJATEKISA-N
• XLogP: 6.16
• TPSA: 130.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.90
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-10,11-bis(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-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-10,11-bis(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 177411303) is [(1S,3aR,5R,6Z,10R,11S,13aR)-13-acetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-10,11-bis(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-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-10,11-bis(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-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-10,11-bis(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](OCC(C)C)[C@H]1OCC(C)C.

What is the InChIKey of [(1S,3aR,5R,6Z,10R,11S,13aR)-13-acetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-10,11-bis(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 ZNZYEMOBNKYXLA-WTJATEKISA-N. The full InChI is InChI=1S/C39H59NO9/c1-12-18-45-31-26(7)19-39(44)30(31)32(48-28(9)41)27(8)33(46-21-23(2)3)34(47-22-24(4)5)36(38(10,11)16-15-25(6)35(39)42)49-37(43)29-14-13-17-40-20-29/h13-17,20,23-26,30-34,36,44H,8,12,18-19,21-22H2,1-7,9-11H3/b16-15-/t25-,26?,30-,31+,32?,33+,34-,36?,39-/m1/s1.

What are the key properties of [(1S,3aR,5R,6Z,10R,11S,13aR)-13-acetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-10,11-bis(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-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-10,11-bis(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 685.90 g/mol, XLogP of 6.16, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3aR,5R,6Z,10R,11S,13aR)-13-acetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-10,11-bis(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 177411303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).