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

C34H44O8 — CID 46886774

IUPAC[(1R,2S,6R,10S,11R,13S,14R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12-trimethyl-13-octanoyloxy-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] benzoate
SMILESCCCCCCCC(=O)O[C@]12[C@H]([C@@H]3C=C(CO)C[C@]4(O)C(=O)C(C)=C[C@H]4[C@@]3(O)C[C@H]1OC(=O)c1ccccc1)C2(C)C
InChIInChI=1S/C34H44O8/c1-5-6-7-8-12-15-27(36)42-34-26(41-30(38)23-13-10-9-11-14-23)19-32(39)24(28(34)31(34,3)4)17-22(20-35)18-33(40)25(32)16-21(2)29(33)37/h9-11,13-14,16-17,24-26,28,35,39-40H,5-8,12,15,18-20H2,1-4H3/t24-,25-,26+,28+,32+,33+,34-/m0/s1
InChIKeyKBXOCBVKFIYVKH-BTHANARXSA-N
MW580.72 g/mol
LogP4.46
Rot. Bonds10

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

[(1R,2S,6R,10S,11R,13S,14R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12-trimethyl-13-octanoyloxy-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] benzoate (PubChem CID 46886774) has the molecular formula C34H44O8 and a molecular weight of 580.72 g/mol. Its IUPAC name is [(1R,2S,6R,10S,11R,13S,14R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12-trimethyl-13-octanoyloxy-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] benzoate.

Molecular Properties

Compound Name[(1R,2S,6R,10S,11R,13S,14R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12-trimethyl-13-octanoyloxy-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] benzoate
PubChem CID46886774
Molecular FormulaC34H44O8
Molecular Weight580.72 g/mol
Exact Mass580.30
IUPAC Name[(1R,2S,6R,10S,11R,13S,14R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12-trimethyl-13-octanoyloxy-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] benzoate
SMILESCCCCCCCC(=O)O[C@]12[C@H]([C@@H]3C=C(CO)C[C@]4(O)C(=O)C(C)=C[C@H]4[C@@]3(O)C[C@H]1OC(=O)c1ccccc1)C2(C)C
InChIInChI=1S/C34H44O8/c1-5-6-7-8-12-15-27(36)42-34-26(41-30(38)23-13-10-9-11-14-23)19-32(39)24(28(34)31(34,3)4)17-22(20-35)18-33(40)25(32)16-21(2)29(33)37/h9-11,13-14,16-17,24-26,28,35,39-40H,5-8,12,15,18-20H2,1-4H3/t24-,25-,26+,28+,32+,33+,34-/m0/s1
InChIKeyKBXOCBVKFIYVKH-BTHANARXSA-N
XLogP4.46
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.72
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1R,2S,6R,10S,11R,13S,14R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12-trimethyl-13-octanoyloxy-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 [(1R,2S,6R,10S,11R,13S,14R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12-trimethyl-13-octanoyloxy-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] benzoate?
The IUPAC name of [(1R,2S,6R,10S,11R,13S,14R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12-trimethyl-13-octanoyloxy-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] benzoate (CID 46886774) is [(1R,2S,6R,10S,11R,13S,14R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12-trimethyl-13-octanoyloxy-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] benzoate.
What is the SMILES notation for [(1R,2S,6R,10S,11R,13S,14R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12-trimethyl-13-octanoyloxy-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] benzoate?
The canonical SMILES for [(1R,2S,6R,10S,11R,13S,14R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12-trimethyl-13-octanoyloxy-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] benzoate is CCCCCCCC(=O)O[C@]12[C@H]([C@@H]3C=C(CO)C[C@]4(O)C(=O)C(C)=C[C@H]4[C@@]3(O)C[C@H]1OC(=O)c1ccccc1)C2(C)C.
What is the InChIKey of [(1R,2S,6R,10S,11R,13S,14R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12-trimethyl-13-octanoyloxy-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] benzoate?
The InChIKey is KBXOCBVKFIYVKH-BTHANARXSA-N. The full InChI is InChI=1S/C34H44O8/c1-5-6-7-8-12-15-27(36)42-34-26(41-30(38)23-13-10-9-11-14-23)19-32(39)24(28(34)31(34,3)4)17-22(20-35)18-33(40)25(32)16-21(2)29(33)37/h9-11,13-14,16-17,24-26,28,35,39-40H,5-8,12,15,18-20H2,1-4H3/t24-,25-,26+,28+,32+,33+,34-/m0/s1.
What are the key properties of [(1R,2S,6R,10S,11R,13S,14R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12-trimethyl-13-octanoyloxy-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] benzoate?
[(1R,2S,6R,10S,11R,13S,14R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12-trimethyl-13-octanoyloxy-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] benzoate has a molecular weight of 580.72 g/mol, XLogP of 4.46, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,6R,10S,11R,13S,14R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12-trimethyl-13-octanoyloxy-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] benzoate is sourced from PubChem (CID 46886774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).