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

C29H36O9 — CID 134129941

IUPAC[(1S,2R,4R,6S,7S,8R,9R,12R)-9-acetyloxy-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(C)=O
InChIInChI=1S/C29H36O9/c1-15-12-28(35)19(14-26(4,5)24(28)32)27(6,34)25(33)29(36)13-16(2)22(20(29)21(15)37-17(3)30)38-23(31)18-10-8-7-9-11-18/h7-11,16,19-22,34-36H,1,12-14H2,2-6H3/t16-,19-,20-,21-,22-,27+,28+,29+/m0/s1
InChIKeyLXLAZXNJMZNVGL-WLOMYJFISA-N
MW528.60 g/mol
LogP2.16
Rot. Bonds3

About [(1S,2R,4R,6S,7S,8R,9R,12R)-9-acetyloxy-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-acetyloxy-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 134129941) has the molecular formula C29H36O9 and a molecular weight of 528.60 g/mol. Its IUPAC name is [(1S,2R,4R,6S,7S,8R,9R,12R)-9-acetyloxy-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-acetyloxy-2,4,12-trihydroxy-2,6,14,14-tetramethyl-10-methylidene-3,13-dioxo-7-tricyclo[10.3.0.04,8]pentadecanyl] benzoate
PubChem CID134129941
Molecular FormulaC29H36O9
Molecular Weight528.60 g/mol
Exact Mass528.24
IUPAC Name[(1S,2R,4R,6S,7S,8R,9R,12R)-9-acetyloxy-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(C)=O
InChIInChI=1S/C29H36O9/c1-15-12-28(35)19(14-26(4,5)24(28)32)27(6,34)25(33)29(36)13-16(2)22(20(29)21(15)37-17(3)30)38-23(31)18-10-8-7-9-11-18/h7-11,16,19-22,34-36H,1,12-14H2,2-6H3/t16-,19-,20-,21-,22-,27+,28+,29+/m0/s1
InChIKeyLXLAZXNJMZNVGL-WLOMYJFISA-N
XLogP2.16
TPSA147.43 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.60
LogP ≤ 52.16
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-acetyloxy-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4R,6S,7S,8R,9R,12R)-9-acetyloxy-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-acetyloxy-2,4,12-trihydroxy-2,6,14,14-tetramethyl-10-methylidene-3,13-dioxo-7-tricyclo[10.3.0.04,8]pentadecanyl] benzoate (CID 134129941) is [(1S,2R,4R,6S,7S,8R,9R,12R)-9-acetyloxy-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-acetyloxy-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-acetyloxy-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(C)=O.
What is the InChIKey of [(1S,2R,4R,6S,7S,8R,9R,12R)-9-acetyloxy-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 LXLAZXNJMZNVGL-WLOMYJFISA-N. The full InChI is InChI=1S/C29H36O9/c1-15-12-28(35)19(14-26(4,5)24(28)32)27(6,34)25(33)29(36)13-16(2)22(20(29)21(15)37-17(3)30)38-23(31)18-10-8-7-9-11-18/h7-11,16,19-22,34-36H,1,12-14H2,2-6H3/t16-,19-,20-,21-,22-,27+,28+,29+/m0/s1.
What are the key properties of [(1S,2R,4R,6S,7S,8R,9R,12R)-9-acetyloxy-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-acetyloxy-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 528.60 g/mol, XLogP of 2.16, 3 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-acetyloxy-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 134129941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).