[(1S,2S,6R,10S,11R,13S,14R,15R)-1,6,14-trihydroxy-13-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate

C60H84O8 — CID 164613798

IUPAC[(1S,2S,6R,10S,11R,13S,14R,15R)-1,6,14-trihydroxy-13-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate
SMILESCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)OCC1=C[C@H]2[C@@H]3C(C)(C)[C@]3(OC(=O)CCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CC)[C@H](O)[C@@H](C)[C@]2(O)[C@@H]2C=C(C)C(=O)[C@@]2(O)C1
InChIInChI=1S/C60H84O8/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-52(61)67-46-49-44-50-54-57(5,6)60(54,56(64)48(4)59(50,66)51-43-47(3)55(63)58(51,65)45-49)68-53(62)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h9-12,15-18,21-24,27-30,33-36,43-44,48,50-51,54,56,64-66H,7-8,13-14,19-20,25-26,31-32,37-42,45-46H2,1-6H3/b11-9+,12-10+,17-15+,18-16+,23-21+,24-22+,29-27+,30-28+,35-33+,36-34+/t48-,50+,51-,54-,56-,58-,59-,60-/m1/s1
InChIKeyRVHWITXXSUPLHU-ACVZAOMLSA-N
MW933.32 g/mol
LogP12.88
Rot. Bonds29

About [(1S,2S,6R,10S,11R,13S,14R,15R)-1,6,14-trihydroxy-13-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate

[(1S,2S,6R,10S,11R,13S,14R,15R)-1,6,14-trihydroxy-13-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate (PubChem CID 164613798) has the molecular formula C60H84O8 and a molecular weight of 933.32 g/mol. Its IUPAC name is [(1S,2S,6R,10S,11R,13S,14R,15R)-1,6,14-trihydroxy-13-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate.

Molecular Properties

Compound Name[(1S,2S,6R,10S,11R,13S,14R,15R)-1,6,14-trihydroxy-13-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate
PubChem CID164613798
Molecular FormulaC60H84O8
Molecular Weight933.32 g/mol
Exact Mass932.62
IUPAC Name[(1S,2S,6R,10S,11R,13S,14R,15R)-1,6,14-trihydroxy-13-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate
SMILESCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)OCC1=C[C@H]2[C@@H]3C(C)(C)[C@]3(OC(=O)CCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CC)[C@H](O)[C@@H](C)[C@]2(O)[C@@H]2C=C(C)C(=O)[C@@]2(O)C1
InChIInChI=1S/C60H84O8/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-52(61)67-46-49-44-50-54-57(5,6)60(54,56(64)48(4)59(50,66)51-43-47(3)55(63)58(51,65)45-49)68-53(62)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h9-12,15-18,21-24,27-30,33-36,43-44,48,50-51,54,56,64-66H,7-8,13-14,19-20,25-26,31-32,37-42,45-46H2,1-6H3/b11-9+,12-10+,17-15+,18-16+,23-21+,24-22+,29-27+,30-28+,35-33+,36-34+/t48-,50+,51-,54-,56-,58-,59-,60-/m1/s1
InChIKeyRVHWITXXSUPLHU-ACVZAOMLSA-N
XLogP12.88
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds29
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500933.32
LogP ≤ 512.88
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 [(1S,2S,6R,10S,11R,13S,14R,15R)-1,6,14-trihydroxy-13-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,6R,10S,11R,13S,14R,15R)-1,6,14-trihydroxy-13-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate?
The IUPAC name of [(1S,2S,6R,10S,11R,13S,14R,15R)-1,6,14-trihydroxy-13-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate (CID 164613798) is [(1S,2S,6R,10S,11R,13S,14R,15R)-1,6,14-trihydroxy-13-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate.
What is the SMILES notation for [(1S,2S,6R,10S,11R,13S,14R,15R)-1,6,14-trihydroxy-13-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate?
The canonical SMILES for [(1S,2S,6R,10S,11R,13S,14R,15R)-1,6,14-trihydroxy-13-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate is CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)OCC1=C[C@H]2[C@@H]3C(C)(C)[C@]3(OC(=O)CCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CC)[C@H](O)[C@@H](C)[C@]2(O)[C@@H]2C=C(C)C(=O)[C@@]2(O)C1.
What is the InChIKey of [(1S,2S,6R,10S,11R,13S,14R,15R)-1,6,14-trihydroxy-13-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate?
The InChIKey is RVHWITXXSUPLHU-ACVZAOMLSA-N. The full InChI is InChI=1S/C60H84O8/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-52(61)67-46-49-44-50-54-57(5,6)60(54,56(64)48(4)59(50,66)51-43-47(3)55(63)58(51,65)45-49)68-53(62)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h9-12,15-18,21-24,27-30,33-36,43-44,48,50-51,54,56,64-66H,7-8,13-14,19-20,25-26,31-32,37-42,45-46H2,1-6H3/b11-9+,12-10+,17-15+,18-16+,23-21+,24-22+,29-27+,30-28+,35-33+,36-34+/t48-,50+,51-,54-,56-,58-,59-,60-/m1/s1.
What are the key properties of [(1S,2S,6R,10S,11R,13S,14R,15R)-1,6,14-trihydroxy-13-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate?
[(1S,2S,6R,10S,11R,13S,14R,15R)-1,6,14-trihydroxy-13-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate has a molecular weight of 933.32 g/mol, XLogP of 12.88, 29 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)-1,6,14-trihydroxy-13-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate is sourced from PubChem (CID 164613798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).