[(1S,2S,6R,10S,11R,13S,14R,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-13-(2-methylbutanoyloxy)-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] benzoate

C32H40O8 — CID 118727930

IUPAC[(1S,2S,6R,10S,11R,13S,14R,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-13-(2-methylbutanoyloxy)-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] benzoate
SMILESCCC(C)C(=O)O[C@@]12[C@H](OC(=O)c3ccccc3)[C@@H](C)[C@@]3(O)[C@@H](C=C(CO)C[C@]4(O)C(=O)C(C)=C[C@@H]34)[C@@H]1C2(C)C
InChIInChI=1S/C32H40O8/c1-7-17(2)27(35)40-32-24(29(32,5)6)22-14-20(16-33)15-30(37)23(13-18(3)25(30)34)31(22,38)19(4)26(32)39-28(36)21-11-9-8-10-12-21/h8-14,17,19,22-24,26,33,37-38H,7,15-16H2,1-6H3/t17?,19-,22+,23-,24-,26-,30-,31-,32-/m1/s1
InChIKeyPSGAPHBVGGCVMS-RDUJSUARSA-N
MW552.66 g/mol
LogP3.39
Rot. Bonds6

About [(1S,2S,6R,10S,11R,13S,14R,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-13-(2-methylbutanoyloxy)-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] benzoate

[(1S,2S,6R,10S,11R,13S,14R,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-13-(2-methylbutanoyloxy)-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] benzoate (PubChem CID 118727930) has the molecular formula C32H40O8 and a molecular weight of 552.66 g/mol. Its IUPAC name is [(1S,2S,6R,10S,11R,13S,14R,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-13-(2-methylbutanoyloxy)-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] benzoate.

Molecular Properties

Compound Name[(1S,2S,6R,10S,11R,13S,14R,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-13-(2-methylbutanoyloxy)-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] benzoate
PubChem CID118727930
Molecular FormulaC32H40O8
Molecular Weight552.66 g/mol
Exact Mass552.27
IUPAC Name[(1S,2S,6R,10S,11R,13S,14R,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-13-(2-methylbutanoyloxy)-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] benzoate
SMILESCCC(C)C(=O)O[C@@]12[C@H](OC(=O)c3ccccc3)[C@@H](C)[C@@]3(O)[C@@H](C=C(CO)C[C@]4(O)C(=O)C(C)=C[C@@H]34)[C@@H]1C2(C)C
InChIInChI=1S/C32H40O8/c1-7-17(2)27(35)40-32-24(29(32,5)6)22-14-20(16-33)15-30(37)23(13-18(3)25(30)34)31(22,38)19(4)26(32)39-28(36)21-11-9-8-10-12-21/h8-14,17,19,22-24,26,33,37-38H,7,15-16H2,1-6H3/t17?,19-,22+,23-,24-,26-,30-,31-,32-/m1/s1
InChIKeyPSGAPHBVGGCVMS-RDUJSUARSA-N
XLogP3.39
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.66
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1S,2S,6R,10S,11R,13S,14R,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-13-(2-methylbutanoyloxy)-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,6R,10S,11R,13S,14R,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-13-(2-methylbutanoyloxy)-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] benzoate?
The IUPAC name of [(1S,2S,6R,10S,11R,13S,14R,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-13-(2-methylbutanoyloxy)-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] benzoate (CID 118727930) is [(1S,2S,6R,10S,11R,13S,14R,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-13-(2-methylbutanoyloxy)-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] benzoate.
What is the SMILES notation for [(1S,2S,6R,10S,11R,13S,14R,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-13-(2-methylbutanoyloxy)-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] benzoate?
The canonical SMILES for [(1S,2S,6R,10S,11R,13S,14R,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-13-(2-methylbutanoyloxy)-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] benzoate is CCC(C)C(=O)O[C@@]12[C@H](OC(=O)c3ccccc3)[C@@H](C)[C@@]3(O)[C@@H](C=C(CO)C[C@]4(O)C(=O)C(C)=C[C@@H]34)[C@@H]1C2(C)C.
What is the InChIKey of [(1S,2S,6R,10S,11R,13S,14R,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-13-(2-methylbutanoyloxy)-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] benzoate?
The InChIKey is PSGAPHBVGGCVMS-RDUJSUARSA-N. The full InChI is InChI=1S/C32H40O8/c1-7-17(2)27(35)40-32-24(29(32,5)6)22-14-20(16-33)15-30(37)23(13-18(3)25(30)34)31(22,38)19(4)26(32)39-28(36)21-11-9-8-10-12-21/h8-14,17,19,22-24,26,33,37-38H,7,15-16H2,1-6H3/t17?,19-,22+,23-,24-,26-,30-,31-,32-/m1/s1.
What are the key properties of [(1S,2S,6R,10S,11R,13S,14R,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-13-(2-methylbutanoyloxy)-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] benzoate?
[(1S,2S,6R,10S,11R,13S,14R,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-13-(2-methylbutanoyloxy)-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] benzoate has a molecular weight of 552.66 g/mol, XLogP of 3.39, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,6R,10S,11R,13S,14R,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-13-(2-methylbutanoyloxy)-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] benzoate is sourced from PubChem (CID 118727930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).