[(1R,2R,3aR,5S,6E,9S,10S,11S,13R,13aR)-9,10,11-triacetyloxy-1,3a-dihydroxy-2,5,8,8-tetramethyl-13-[(2R)-2-methylbutanoyl]oxy-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-2-yl] pyridine-3-carboxylate

C37H49NO13 — CID 163193244

About [(1R,2R,3aR,5S,6E,9S,10S,11S,13R,13aR)-9,10,11-triacetyloxy-1,3a-dihydroxy-2,5,8,8-tetramethyl-13-[(2R)-2-methylbutanoyl]oxy-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-2-yl] pyridine-3-carboxylate

[(1R,2R,3aR,5S,6E,9S,10S,11S,13R,13aR)-9,10,11-triacetyloxy-1,3a-dihydroxy-2,5,8,8-tetramethyl-13-[(2R)-2-methylbutanoyl]oxy-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-2-yl] pyridine-3-carboxylate (PubChem CID 163193244) has the molecular formula C37H49NO13 and a molecular weight of 715.79 g/mol. Its IUPAC name is [(1R,2R,3aR,5S,6E,9S,10S,11S,13R,13aR)-9,10,11-triacetyloxy-1,3a-dihydroxy-2,5,8,8-tetramethyl-13-[(2R)-2-methylbutanoyl]oxy-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-2-yl] pyridine-3-carboxylate.

Molecular Properties

• Compound Name: [(1R,2R,3aR,5S,6E,9S,10S,11S,13R,13aR)-9,10,11-triacetyloxy-1,3a-dihydroxy-2,5,8,8-tetramethyl-13-[(2R)-2-methylbutanoyl]oxy-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-2-yl] pyridine-3-carboxylate
• PubChem CID: 163193244
• Molecular Formula: C37H49NO13
• Molecular Weight: 715.79 g/mol
• Exact Mass: 715.32
• IUPAC Name: [(1R,2R,3aR,5S,6E,9S,10S,11S,13R,13aR)-9,10,11-triacetyloxy-1,3a-dihydroxy-2,5,8,8-tetramethyl-13-[(2R)-2-methylbutanoyl]oxy-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-2-yl] pyridine-3-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(=O)[C@@]2(O)C[C@@](C)(OC(=O)c3cccnc3)[C@H](O)[C@@H]2[C@H]1OC(=O)[C@H](C)CC
• InChI: InChI=1S/C37H49NO13/c1-11-19(2)33(44)50-27-21(4)28(47-22(5)39)29(48-23(6)40)32(49-24(7)41)35(8,9)15-14-20(3)30(42)37(46)18-36(10,31(43)26(27)37)51-34(45)25-13-12-16-38-17-25/h12-17,19-20,26-29,31-32,43,46H,4,11,18H2,1-3,5-10H3/b15-14+/t19-,20+,26+,27+,28+,29-,31-,32-,36-,37-/m1/s1
• InChIKey: LOFYLMVVNBTSKH-ZQCZKMAKSA-N
• XLogP: 3.22
• TPSA: 201.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.79
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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,5S,6E,9S,10S,11S,13R,13aR)-9,10,11-triacetyloxy-1,3a-dihydroxy-2,5,8,8-tetramethyl-13-[(2R)-2-methylbutanoyl]oxy-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-2-yl] pyridine-3-carboxylate?

The IUPAC name of [(1R,2R,3aR,5S,6E,9S,10S,11S,13R,13aR)-9,10,11-triacetyloxy-1,3a-dihydroxy-2,5,8,8-tetramethyl-13-[(2R)-2-methylbutanoyl]oxy-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-2-yl] pyridine-3-carboxylate (CID 163193244) is [(1R,2R,3aR,5S,6E,9S,10S,11S,13R,13aR)-9,10,11-triacetyloxy-1,3a-dihydroxy-2,5,8,8-tetramethyl-13-[(2R)-2-methylbutanoyl]oxy-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-2-yl] pyridine-3-carboxylate.

What is the SMILES notation for [(1R,2R,3aR,5S,6E,9S,10S,11S,13R,13aR)-9,10,11-triacetyloxy-1,3a-dihydroxy-2,5,8,8-tetramethyl-13-[(2R)-2-methylbutanoyl]oxy-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-2-yl] pyridine-3-carboxylate?

The canonical SMILES for [(1R,2R,3aR,5S,6E,9S,10S,11S,13R,13aR)-9,10,11-triacetyloxy-1,3a-dihydroxy-2,5,8,8-tetramethyl-13-[(2R)-2-methylbutanoyl]oxy-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-2-yl] pyridine-3-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(=O)[C@@]2(O)C[C@@](C)(OC(=O)c3cccnc3)[C@H](O)[C@@H]2[C@H]1OC(=O)[C@H](C)CC.

What is the InChIKey of [(1R,2R,3aR,5S,6E,9S,10S,11S,13R,13aR)-9,10,11-triacetyloxy-1,3a-dihydroxy-2,5,8,8-tetramethyl-13-[(2R)-2-methylbutanoyl]oxy-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-2-yl] pyridine-3-carboxylate?

The InChIKey is LOFYLMVVNBTSKH-ZQCZKMAKSA-N. The full InChI is InChI=1S/C37H49NO13/c1-11-19(2)33(44)50-27-21(4)28(47-22(5)39)29(48-23(6)40)32(49-24(7)41)35(8,9)15-14-20(3)30(42)37(46)18-36(10,31(43)26(27)37)51-34(45)25-13-12-16-38-17-25/h12-17,19-20,26-29,31-32,43,46H,4,11,18H2,1-3,5-10H3/b15-14+/t19-,20+,26+,27+,28+,29-,31-,32-,36-,37-/m1/s1.

What are the key properties of [(1R,2R,3aR,5S,6E,9S,10S,11S,13R,13aR)-9,10,11-triacetyloxy-1,3a-dihydroxy-2,5,8,8-tetramethyl-13-[(2R)-2-methylbutanoyl]oxy-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-2-yl] pyridine-3-carboxylate?

[(1R,2R,3aR,5S,6E,9S,10S,11S,13R,13aR)-9,10,11-triacetyloxy-1,3a-dihydroxy-2,5,8,8-tetramethyl-13-[(2R)-2-methylbutanoyl]oxy-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-2-yl] pyridine-3-carboxylate has a molecular weight of 715.79 g/mol, XLogP of 3.22, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,3aR,5S,6E,9S,10S,11S,13R,13aR)-9,10,11-triacetyloxy-1,3a-dihydroxy-2,5,8,8-tetramethyl-13-[(2R)-2-methylbutanoyl]oxy-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-2-yl] pyridine-3-carboxylate is sourced from PubChem (CID 163193244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).