[(1R,2R,3aR,5S,6E,10R,11S,13R,13aS)-2,11,13-triacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-10-(2-methylpropanoyloxy)-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-1-yl] benzoate

C37H46O13 — CID 155555831

About [(1R,2R,3aR,5S,6E,10R,11S,13R,13aS)-2,11,13-triacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-10-(2-methylpropanoyloxy)-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-1-yl] benzoate

[(1R,2R,3aR,5S,6E,10R,11S,13R,13aS)-2,11,13-triacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-10-(2-methylpropanoyloxy)-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-1-yl] benzoate (PubChem CID 155555831) has the molecular formula C37H46O13 and a molecular weight of 698.76 g/mol. Its IUPAC name is [(1R,2R,3aR,5S,6E,10R,11S,13R,13aS)-2,11,13-triacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-10-(2-methylpropanoyloxy)-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-1-yl] benzoate.

Molecular Properties

• Compound Name: [(1R,2R,3aR,5S,6E,10R,11S,13R,13aS)-2,11,13-triacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-10-(2-methylpropanoyloxy)-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-1-yl] benzoate
• PubChem CID: 155555831
• Molecular Formula: C37H46O13
• Molecular Weight: 698.76 g/mol
• Exact Mass: 698.29
• IUPAC Name: [(1R,2R,3aR,5S,6E,10R,11S,13R,13aS)-2,11,13-triacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-10-(2-methylpropanoyloxy)-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-1-yl] benzoate
• SMILES: C=C1[C@H](OC(C)=O)[C@H]2[C@@H](OC(=O)c3ccccc3)[C@](C)(OC(C)=O)C[C@]2(O)C(=O)[C@@H](C)/C=C/C(C)(C)C(=O)[C@H](OC(=O)C(C)C)[C@H]1OC(C)=O
• InChI: InChI=1S/C37H46O13/c1-19(2)33(43)48-29-28(47-23(6)39)21(4)27(46-22(5)38)26-32(49-34(44)25-14-12-11-13-15-25)36(10,50-24(7)40)18-37(26,45)30(41)20(3)16-17-35(8,9)31(29)42/h11-17,19-20,26-29,32,45H,4,18H2,1-3,5-10H3/b17-16+/t20-,26-,27-,28-,29+,32+,36+,37+/m0/s1
• InChIKey: JAPFTMCTKJJPFR-SQYKWSPOSA-N
• XLogP: 3.64
• TPSA: 185.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.76
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

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,10R,11S,13R,13aS)-2,11,13-triacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-10-(2-methylpropanoyloxy)-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-1-yl] benzoate?

The IUPAC name of [(1R,2R,3aR,5S,6E,10R,11S,13R,13aS)-2,11,13-triacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-10-(2-methylpropanoyloxy)-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-1-yl] benzoate (CID 155555831) is [(1R,2R,3aR,5S,6E,10R,11S,13R,13aS)-2,11,13-triacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-10-(2-methylpropanoyloxy)-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-1-yl] benzoate.

What is the SMILES notation for [(1R,2R,3aR,5S,6E,10R,11S,13R,13aS)-2,11,13-triacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-10-(2-methylpropanoyloxy)-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-1-yl] benzoate?

The canonical SMILES for [(1R,2R,3aR,5S,6E,10R,11S,13R,13aS)-2,11,13-triacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-10-(2-methylpropanoyloxy)-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-1-yl] benzoate is C=C1[C@H](OC(C)=O)[C@H]2[C@@H](OC(=O)c3ccccc3)[C@](C)(OC(C)=O)C[C@]2(O)C(=O)[C@@H](C)/C=C/C(C)(C)C(=O)[C@H](OC(=O)C(C)C)[C@H]1OC(C)=O.

What is the InChIKey of [(1R,2R,3aR,5S,6E,10R,11S,13R,13aS)-2,11,13-triacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-10-(2-methylpropanoyloxy)-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-1-yl] benzoate?

The InChIKey is JAPFTMCTKJJPFR-SQYKWSPOSA-N. The full InChI is InChI=1S/C37H46O13/c1-19(2)33(43)48-29-28(47-23(6)39)21(4)27(46-22(5)38)26-32(49-34(44)25-14-12-11-13-15-25)36(10,50-24(7)40)18-37(26,45)30(41)20(3)16-17-35(8,9)31(29)42/h11-17,19-20,26-29,32,45H,4,18H2,1-3,5-10H3/b17-16+/t20-,26-,27-,28-,29+,32+,36+,37+/m0/s1.

What are the key properties of [(1R,2R,3aR,5S,6E,10R,11S,13R,13aS)-2,11,13-triacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-10-(2-methylpropanoyloxy)-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-1-yl] benzoate?

[(1R,2R,3aR,5S,6E,10R,11S,13R,13aS)-2,11,13-triacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-10-(2-methylpropanoyloxy)-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-1-yl] benzoate has a molecular weight of 698.76 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,3aR,5S,6E,10R,11S,13R,13aS)-2,11,13-triacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-10-(2-methylpropanoyloxy)-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-1-yl] benzoate is sourced from PubChem (CID 155555831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).