[(1S,2S,6R,10S,11R,13S,14R,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-13-octanoyloxy-5,9-dioxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,7-dienyl] benzoate

C35H44O9 — CID 162646007

IUPAC[(1S,2S,6R,10S,11R,13S,14R,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-13-octanoyloxy-5,9-dioxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,7-dienyl] benzoate
SMILESCCCCCCCC(=O)O[C@@]12[C@H](OC(=O)c3ccccc3)[C@@H](C)[C@@]3(O)[C@@H](C(=O)C(CO)=C[C@]4(O)C(=O)C(C)=C[C@@H]34)[C@@H]1C2(C)C
InChIInChI=1S/C35H44O9/c1-6-7-8-9-13-16-25(37)44-35-28(32(35,4)5)26-27(38)23(19-36)18-33(41)24(17-20(2)29(33)39)34(26,42)21(3)30(35)43-31(40)22-14-11-10-12-15-22/h10-12,14-15,17-18,21,24,26,28,30,36,41-42H,6-9,13,16,19H2,1-5H3/t21-,24-,26+,28-,30-,33-,34+,35-/m1/s1
InChIKeyFJJHBJZIWNYYTJ-KEZDBXLXSA-N
MW608.73 g/mol
LogP3.89
Rot. Bonds10

About [(1S,2S,6R,10S,11R,13S,14R,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-13-octanoyloxy-5,9-dioxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,7-dienyl] benzoate

[(1S,2S,6R,10S,11R,13S,14R,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-13-octanoyloxy-5,9-dioxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,7-dienyl] benzoate (PubChem CID 162646007) has the molecular formula C35H44O9 and a molecular weight of 608.73 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-octanoyloxy-5,9-dioxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,7-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-octanoyloxy-5,9-dioxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,7-dienyl] benzoate
PubChem CID162646007
Molecular FormulaC35H44O9
Molecular Weight608.73 g/mol
Exact Mass608.30
IUPAC Name[(1S,2S,6R,10S,11R,13S,14R,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-13-octanoyloxy-5,9-dioxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,7-dienyl] benzoate
SMILESCCCCCCCC(=O)O[C@@]12[C@H](OC(=O)c3ccccc3)[C@@H](C)[C@@]3(O)[C@@H](C(=O)C(CO)=C[C@]4(O)C(=O)C(C)=C[C@@H]34)[C@@H]1C2(C)C
InChIInChI=1S/C35H44O9/c1-6-7-8-9-13-16-25(37)44-35-28(32(35,4)5)26-27(38)23(19-36)18-33(41)24(17-20(2)29(33)39)34(26,42)21(3)30(35)43-31(40)22-14-11-10-12-15-22/h10-12,14-15,17-18,21,24,26,28,30,36,41-42H,6-9,13,16,19H2,1-5H3/t21-,24-,26+,28-,30-,33-,34+,35-/m1/s1
InChIKeyFJJHBJZIWNYYTJ-KEZDBXLXSA-N
XLogP3.89
TPSA147.43 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.73
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1S,2S,6R,10S,11R,13S,14R,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-13-octanoyloxy-5,9-dioxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,7-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-octanoyloxy-5,9-dioxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,7-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-octanoyloxy-5,9-dioxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,7-dienyl] benzoate (CID 162646007) is [(1S,2S,6R,10S,11R,13S,14R,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-13-octanoyloxy-5,9-dioxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,7-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-octanoyloxy-5,9-dioxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,7-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-octanoyloxy-5,9-dioxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,7-dienyl] benzoate is CCCCCCCC(=O)O[C@@]12[C@H](OC(=O)c3ccccc3)[C@@H](C)[C@@]3(O)[C@@H](C(=O)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-octanoyloxy-5,9-dioxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,7-dienyl] benzoate?
The InChIKey is FJJHBJZIWNYYTJ-KEZDBXLXSA-N. The full InChI is InChI=1S/C35H44O9/c1-6-7-8-9-13-16-25(37)44-35-28(32(35,4)5)26-27(38)23(19-36)18-33(41)24(17-20(2)29(33)39)34(26,42)21(3)30(35)43-31(40)22-14-11-10-12-15-22/h10-12,14-15,17-18,21,24,26,28,30,36,41-42H,6-9,13,16,19H2,1-5H3/t21-,24-,26+,28-,30-,33-,34+,35-/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-octanoyloxy-5,9-dioxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,7-dienyl] benzoate?
[(1S,2S,6R,10S,11R,13S,14R,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-13-octanoyloxy-5,9-dioxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,7-dienyl] benzoate has a molecular weight of 608.73 g/mol, XLogP of 3.89, 10 rotatable bonds, 3 hydrogen bond donors, and 9 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-octanoyloxy-5,9-dioxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,7-dienyl] benzoate is sourced from PubChem (CID 162646007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).