[(1S,2R,4R,6S,7S,8R,9R,12R)-9-[(2R)-2,3-dimethylbutanoyl]oxy-2,4,12-trihydroxy-2,6,14,14-tetramethyl-10-methylidene-3,13-dioxo-7-tricyclo[10.3.0.04,8]pentadecanyl] benzoate

C33H44O9 — CID 134133620

IUPAC[(1S,2R,4R,6S,7S,8R,9R,12R)-9-[(2R)-2,3-dimethylbutanoyl]oxy-2,4,12-trihydroxy-2,6,14,14-tetramethyl-10-methylidene-3,13-dioxo-7-tricyclo[10.3.0.04,8]pentadecanyl] benzoate
SMILESC=C1C[C@]2(O)C(=O)C(C)(C)C[C@H]2[C@@](C)(O)C(=O)[C@@]2(O)C[C@H](C)[C@H](OC(=O)c3ccccc3)[C@@H]2[C@H]1OC(=O)[C@H](C)C(C)C
InChIInChI=1S/C33H44O9/c1-17(2)20(5)26(34)41-24-18(3)14-32(39)22(16-30(6,7)28(32)36)31(8,38)29(37)33(40)15-19(4)25(23(24)33)42-27(35)21-12-10-9-11-13-21/h9-13,17,19-20,22-25,38-40H,3,14-16H2,1-2,4-8H3/t19-,20+,22-,23-,24-,25-,31+,32+,33+/m0/s1
InChIKeyNNZABYXOEHGKLT-XMIPCNIVSA-N
MW584.71 g/mol
LogP3.43
Rot. Bonds5

About [(1S,2R,4R,6S,7S,8R,9R,12R)-9-[(2R)-2,3-dimethylbutanoyl]oxy-2,4,12-trihydroxy-2,6,14,14-tetramethyl-10-methylidene-3,13-dioxo-7-tricyclo[10.3.0.04,8]pentadecanyl] benzoate

[(1S,2R,4R,6S,7S,8R,9R,12R)-9-[(2R)-2,3-dimethylbutanoyl]oxy-2,4,12-trihydroxy-2,6,14,14-tetramethyl-10-methylidene-3,13-dioxo-7-tricyclo[10.3.0.04,8]pentadecanyl] benzoate (PubChem CID 134133620) has the molecular formula C33H44O9 and a molecular weight of 584.71 g/mol. Its IUPAC name is [(1S,2R,4R,6S,7S,8R,9R,12R)-9-[(2R)-2,3-dimethylbutanoyl]oxy-2,4,12-trihydroxy-2,6,14,14-tetramethyl-10-methylidene-3,13-dioxo-7-tricyclo[10.3.0.04,8]pentadecanyl] benzoate.

Molecular Properties

Compound Name[(1S,2R,4R,6S,7S,8R,9R,12R)-9-[(2R)-2,3-dimethylbutanoyl]oxy-2,4,12-trihydroxy-2,6,14,14-tetramethyl-10-methylidene-3,13-dioxo-7-tricyclo[10.3.0.04,8]pentadecanyl] benzoate
PubChem CID134133620
Molecular FormulaC33H44O9
Molecular Weight584.71 g/mol
Exact Mass584.30
IUPAC Name[(1S,2R,4R,6S,7S,8R,9R,12R)-9-[(2R)-2,3-dimethylbutanoyl]oxy-2,4,12-trihydroxy-2,6,14,14-tetramethyl-10-methylidene-3,13-dioxo-7-tricyclo[10.3.0.04,8]pentadecanyl] benzoate
SMILESC=C1C[C@]2(O)C(=O)C(C)(C)C[C@H]2[C@@](C)(O)C(=O)[C@@]2(O)C[C@H](C)[C@H](OC(=O)c3ccccc3)[C@@H]2[C@H]1OC(=O)[C@H](C)C(C)C
InChIInChI=1S/C33H44O9/c1-17(2)20(5)26(34)41-24-18(3)14-32(39)22(16-30(6,7)28(32)36)31(8,38)29(37)33(40)15-19(4)25(23(24)33)42-27(35)21-12-10-9-11-13-21/h9-13,17,19-20,22-25,38-40H,3,14-16H2,1-2,4-8H3/t19-,20+,22-,23-,24-,25-,31+,32+,33+/m0/s1
InChIKeyNNZABYXOEHGKLT-XMIPCNIVSA-N
XLogP3.43
TPSA147.43 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.71
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1S,2R,4R,6S,7S,8R,9R,12R)-9-[(2R)-2,3-dimethylbutanoyl]oxy-2,4,12-trihydroxy-2,6,14,14-tetramethyl-10-methylidene-3,13-dioxo-7-tricyclo[10.3.0.04,8]pentadecanyl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4R,6S,7S,8R,9R,12R)-9-[(2R)-2,3-dimethylbutanoyl]oxy-2,4,12-trihydroxy-2,6,14,14-tetramethyl-10-methylidene-3,13-dioxo-7-tricyclo[10.3.0.04,8]pentadecanyl] benzoate?
The IUPAC name of [(1S,2R,4R,6S,7S,8R,9R,12R)-9-[(2R)-2,3-dimethylbutanoyl]oxy-2,4,12-trihydroxy-2,6,14,14-tetramethyl-10-methylidene-3,13-dioxo-7-tricyclo[10.3.0.04,8]pentadecanyl] benzoate (CID 134133620) is [(1S,2R,4R,6S,7S,8R,9R,12R)-9-[(2R)-2,3-dimethylbutanoyl]oxy-2,4,12-trihydroxy-2,6,14,14-tetramethyl-10-methylidene-3,13-dioxo-7-tricyclo[10.3.0.04,8]pentadecanyl] benzoate.
What is the SMILES notation for [(1S,2R,4R,6S,7S,8R,9R,12R)-9-[(2R)-2,3-dimethylbutanoyl]oxy-2,4,12-trihydroxy-2,6,14,14-tetramethyl-10-methylidene-3,13-dioxo-7-tricyclo[10.3.0.04,8]pentadecanyl] benzoate?
The canonical SMILES for [(1S,2R,4R,6S,7S,8R,9R,12R)-9-[(2R)-2,3-dimethylbutanoyl]oxy-2,4,12-trihydroxy-2,6,14,14-tetramethyl-10-methylidene-3,13-dioxo-7-tricyclo[10.3.0.04,8]pentadecanyl] benzoate is C=C1C[C@]2(O)C(=O)C(C)(C)C[C@H]2[C@@](C)(O)C(=O)[C@@]2(O)C[C@H](C)[C@H](OC(=O)c3ccccc3)[C@@H]2[C@H]1OC(=O)[C@H](C)C(C)C.
What is the InChIKey of [(1S,2R,4R,6S,7S,8R,9R,12R)-9-[(2R)-2,3-dimethylbutanoyl]oxy-2,4,12-trihydroxy-2,6,14,14-tetramethyl-10-methylidene-3,13-dioxo-7-tricyclo[10.3.0.04,8]pentadecanyl] benzoate?
The InChIKey is NNZABYXOEHGKLT-XMIPCNIVSA-N. The full InChI is InChI=1S/C33H44O9/c1-17(2)20(5)26(34)41-24-18(3)14-32(39)22(16-30(6,7)28(32)36)31(8,38)29(37)33(40)15-19(4)25(23(24)33)42-27(35)21-12-10-9-11-13-21/h9-13,17,19-20,22-25,38-40H,3,14-16H2,1-2,4-8H3/t19-,20+,22-,23-,24-,25-,31+,32+,33+/m0/s1.
What are the key properties of [(1S,2R,4R,6S,7S,8R,9R,12R)-9-[(2R)-2,3-dimethylbutanoyl]oxy-2,4,12-trihydroxy-2,6,14,14-tetramethyl-10-methylidene-3,13-dioxo-7-tricyclo[10.3.0.04,8]pentadecanyl] benzoate?
[(1S,2R,4R,6S,7S,8R,9R,12R)-9-[(2R)-2,3-dimethylbutanoyl]oxy-2,4,12-trihydroxy-2,6,14,14-tetramethyl-10-methylidene-3,13-dioxo-7-tricyclo[10.3.0.04,8]pentadecanyl] benzoate has a molecular weight of 584.71 g/mol, XLogP of 3.43, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4R,6S,7S,8R,9R,12R)-9-[(2R)-2,3-dimethylbutanoyl]oxy-2,4,12-trihydroxy-2,6,14,14-tetramethyl-10-methylidene-3,13-dioxo-7-tricyclo[10.3.0.04,8]pentadecanyl] benzoate is sourced from PubChem (CID 134133620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).