[(1S,2S,6R,10S,11R,13S,14R,15R)-1,6,13-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 16-hydroxyhexadecanoate

C36H58O8 — CID 123513744

IUPAC[(1S,2S,6R,10S,11R,13S,14R,15R)-1,6,13-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 16-hydroxyhexadecanoate
SMILESCC1=C[C@H]2[C@@]3(O)[C@H](C)[C@@H](OC(=O)CCCCCCCCCCCCCCCO)[C@]4(O)[C@H]([C@@H]3C=C(CO)C[C@]2(O)C1=O)C4(C)C
InChIInChI=1S/C36H58O8/c1-24-20-28-34(41,31(24)40)22-26(23-38)21-27-30-33(3,4)36(30,43)32(25(2)35(27,28)42)44-29(39)18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-37/h20-21,25,27-28,30,32,37-38,41-43H,5-19,22-23H2,1-4H3/t25-,27+,28-,30-,32-,34-,35-,36-/m1/s1
InChIKeyOWVAGWBHOQSPRA-YHOLECEJSA-N
MW618.85 g/mol
LogP4.93
Rot. Bonds17

About [(1S,2S,6R,10S,11R,13S,14R,15R)-1,6,13-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 16-hydroxyhexadecanoate

[(1S,2S,6R,10S,11R,13S,14R,15R)-1,6,13-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 16-hydroxyhexadecanoate (PubChem CID 123513744) has the molecular formula C36H58O8 and a molecular weight of 618.85 g/mol. Its IUPAC name is [(1S,2S,6R,10S,11R,13S,14R,15R)-1,6,13-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 16-hydroxyhexadecanoate.

Molecular Properties

Compound Name[(1S,2S,6R,10S,11R,13S,14R,15R)-1,6,13-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 16-hydroxyhexadecanoate
PubChem CID123513744
Molecular FormulaC36H58O8
Molecular Weight618.85 g/mol
Exact Mass618.41
IUPAC Name[(1S,2S,6R,10S,11R,13S,14R,15R)-1,6,13-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 16-hydroxyhexadecanoate
SMILESCC1=C[C@H]2[C@@]3(O)[C@H](C)[C@@H](OC(=O)CCCCCCCCCCCCCCCO)[C@]4(O)[C@H]([C@@H]3C=C(CO)C[C@]2(O)C1=O)C4(C)C
InChIInChI=1S/C36H58O8/c1-24-20-28-34(41,31(24)40)22-26(23-38)21-27-30-33(3,4)36(30,43)32(25(2)35(27,28)42)44-29(39)18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-37/h20-21,25,27-28,30,32,37-38,41-43H,5-19,22-23H2,1-4H3/t25-,27+,28-,30-,32-,34-,35-,36-/m1/s1
InChIKeyOWVAGWBHOQSPRA-YHOLECEJSA-N
XLogP4.93
TPSA144.52 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.85
LogP ≤ 54.93
H-Bond Donors ≤ 55
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 [(1S,2S,6R,10S,11R,13S,14R,15R)-1,6,13-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 16-hydroxyhexadecanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,6R,10S,11R,13S,14R,15R)-1,6,13-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 16-hydroxyhexadecanoate?
The IUPAC name of [(1S,2S,6R,10S,11R,13S,14R,15R)-1,6,13-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 16-hydroxyhexadecanoate (CID 123513744) is [(1S,2S,6R,10S,11R,13S,14R,15R)-1,6,13-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 16-hydroxyhexadecanoate.
What is the SMILES notation for [(1S,2S,6R,10S,11R,13S,14R,15R)-1,6,13-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 16-hydroxyhexadecanoate?
The canonical SMILES for [(1S,2S,6R,10S,11R,13S,14R,15R)-1,6,13-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 16-hydroxyhexadecanoate is CC1=C[C@H]2[C@@]3(O)[C@H](C)[C@@H](OC(=O)CCCCCCCCCCCCCCCO)[C@]4(O)[C@H]([C@@H]3C=C(CO)C[C@]2(O)C1=O)C4(C)C.
What is the InChIKey of [(1S,2S,6R,10S,11R,13S,14R,15R)-1,6,13-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 16-hydroxyhexadecanoate?
The InChIKey is OWVAGWBHOQSPRA-YHOLECEJSA-N. The full InChI is InChI=1S/C36H58O8/c1-24-20-28-34(41,31(24)40)22-26(23-38)21-27-30-33(3,4)36(30,43)32(25(2)35(27,28)42)44-29(39)18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-37/h20-21,25,27-28,30,32,37-38,41-43H,5-19,22-23H2,1-4H3/t25-,27+,28-,30-,32-,34-,35-,36-/m1/s1.
What are the key properties of [(1S,2S,6R,10S,11R,13S,14R,15R)-1,6,13-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 16-hydroxyhexadecanoate?
[(1S,2S,6R,10S,11R,13S,14R,15R)-1,6,13-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 16-hydroxyhexadecanoate has a molecular weight of 618.85 g/mol, XLogP of 4.93, 17 rotatable bonds, 5 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)-1,6,13-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 16-hydroxyhexadecanoate is sourced from PubChem (CID 123513744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).