[(1S,2R,6R,10R,11R,13S,14R,15R)-13-acetyloxy-14-dodecanoyloxy-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

C52H80O9 — CID 163102317

IUPAC[(1S,2R,6R,10R,11R,13S,14R,15R)-13-acetyloxy-14-dodecanoyloxy-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC1=C[C@@H]2[C@@H]3C(C)(C)[C@]3(OC(C)=O)[C@H](OC(=O)CCCCCCCCCCC)[C@@H](C)[C@]2(O)[C@H]2C=C(C)C(=O)[C@@]2(O)C1
InChIInChI=1S/C52H80O9/c1-8-10-12-14-16-18-19-20-21-22-23-25-26-28-30-32-44(54)59-37-41-35-42-46-49(6,7)52(46,61-40(5)53)48(60-45(55)33-31-29-27-24-17-15-13-11-9-2)39(4)51(42,58)43-34-38(3)47(56)50(43,57)36-41/h10,12,16,18,20-21,34-35,39,42-43,46,48,57-58H,8-9,11,13-15,17,19,22-33,36-37H2,1-7H3/b12-10-,18-16-,21-20-/t39-,42-,43+,46-,48-,50-,51-,52-/m1/s1
InChIKeyNTGYBVLADQCVKA-RURADHTOSA-N
MW849.20 g/mol
LogP11.11
Rot. Bonds27

About [(1S,2R,6R,10R,11R,13S,14R,15R)-13-acetyloxy-14-dodecanoyloxy-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

[(1S,2R,6R,10R,11R,13S,14R,15R)-13-acetyloxy-14-dodecanoyloxy-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate (PubChem CID 163102317) has the molecular formula C52H80O9 and a molecular weight of 849.20 g/mol. Its IUPAC name is [(1S,2R,6R,10R,11R,13S,14R,15R)-13-acetyloxy-14-dodecanoyloxy-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate.

Molecular Properties

Compound Name[(1S,2R,6R,10R,11R,13S,14R,15R)-13-acetyloxy-14-dodecanoyloxy-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
PubChem CID163102317
Molecular FormulaC52H80O9
Molecular Weight849.20 g/mol
Exact Mass848.58
IUPAC Name[(1S,2R,6R,10R,11R,13S,14R,15R)-13-acetyloxy-14-dodecanoyloxy-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC1=C[C@@H]2[C@@H]3C(C)(C)[C@]3(OC(C)=O)[C@H](OC(=O)CCCCCCCCCCC)[C@@H](C)[C@]2(O)[C@H]2C=C(C)C(=O)[C@@]2(O)C1
InChIInChI=1S/C52H80O9/c1-8-10-12-14-16-18-19-20-21-22-23-25-26-28-30-32-44(54)59-37-41-35-42-46-49(6,7)52(46,61-40(5)53)48(60-45(55)33-31-29-27-24-17-15-13-11-9-2)39(4)51(42,58)43-34-38(3)47(56)50(43,57)36-41/h10,12,16,18,20-21,34-35,39,42-43,46,48,57-58H,8-9,11,13-15,17,19,22-33,36-37H2,1-7H3/b12-10-,18-16-,21-20-/t39-,42-,43+,46-,48-,50-,51-,52-/m1/s1
InChIKeyNTGYBVLADQCVKA-RURADHTOSA-N
XLogP11.11
TPSA136.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds27
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.20
LogP ≤ 511.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1S,2R,6R,10R,11R,13S,14R,15R)-13-acetyloxy-14-dodecanoyloxy-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate with MolForge

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Related Compounds

[13-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] dec-4-enoate
CID 75576574
[(1S,2R,6R,10R,11S,13S,14R,15R)-1,6,14-trihydroxy-4,12,12,15-tetramethyl-13-[(E)-2-methylbut-2-enoyl]oxy-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl (9E,12E)-octadeca-9,12-dienoate
CID 162941527
[(1S,2S,6R,10S,11S,13S,14R,15R)-14-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] hexanoate
CID 177489724
[(1S,2R,6R,10S,11S,13S,14R,15R)-13-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] tetradeca-2,4,6,8-tetraenoate
CID 163015159
[(1S,2S,6R,10S,11R,13S,14R,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-14-[(E)-2-methylbut-2-enoyl]oxy-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] octanoate
CID 130476771
[(1S,2S,6R,10S,11S,13S,14R,15R)-13-acetyloxy-1-hydroxy-8-(hydroxymethyl)-6-methoxy-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] tetradecanoate
CID 71308660
[1,6-dihydroxy-8-[[2-(4-hydroxy-3-methoxyphenyl)acetyl]oxymethyl]-4,12,12,15-tetramethyl-13-nonanoyloxy-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] nonanoate
CID 3504959
[(1S,2S,6R,10S,11R,13S,14R,15R)-13-[(Z)-dec-4-enoyl]oxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] benzoate
CID 71712507
[(1S,2S,6R,10S,11S,13S,14R,15R)-13-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] acetate
CID 98943036
CID 21125300
CID 21125300
[(1S,2S,6R,10S,11R,13S,14R,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-13-nonadecanoyloxy-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] benzoate
CID 166627447
[(1S,6R,10S,11R,13S,14R,15R)-1,6,14-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] tetradecanoate
CID 146262747

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,6R,10R,11R,13S,14R,15R)-13-acetyloxy-14-dodecanoyloxy-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?
The IUPAC name of [(1S,2R,6R,10R,11R,13S,14R,15R)-13-acetyloxy-14-dodecanoyloxy-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate (CID 163102317) is [(1S,2R,6R,10R,11R,13S,14R,15R)-13-acetyloxy-14-dodecanoyloxy-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate.
What is the SMILES notation for [(1S,2R,6R,10R,11R,13S,14R,15R)-13-acetyloxy-14-dodecanoyloxy-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?
The canonical SMILES for [(1S,2R,6R,10R,11R,13S,14R,15R)-13-acetyloxy-14-dodecanoyloxy-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate is CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC1=C[C@@H]2[C@@H]3C(C)(C)[C@]3(OC(C)=O)[C@H](OC(=O)CCCCCCCCCCC)[C@@H](C)[C@]2(O)[C@H]2C=C(C)C(=O)[C@@]2(O)C1.
What is the InChIKey of [(1S,2R,6R,10R,11R,13S,14R,15R)-13-acetyloxy-14-dodecanoyloxy-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?
The InChIKey is NTGYBVLADQCVKA-RURADHTOSA-N. The full InChI is InChI=1S/C52H80O9/c1-8-10-12-14-16-18-19-20-21-22-23-25-26-28-30-32-44(54)59-37-41-35-42-46-49(6,7)52(46,61-40(5)53)48(60-45(55)33-31-29-27-24-17-15-13-11-9-2)39(4)51(42,58)43-34-38(3)47(56)50(43,57)36-41/h10,12,16,18,20-21,34-35,39,42-43,46,48,57-58H,8-9,11,13-15,17,19,22-33,36-37H2,1-7H3/b12-10-,18-16-,21-20-/t39-,42-,43+,46-,48-,50-,51-,52-/m1/s1.
What are the key properties of [(1S,2R,6R,10R,11R,13S,14R,15R)-13-acetyloxy-14-dodecanoyloxy-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?
[(1S,2R,6R,10R,11R,13S,14R,15R)-13-acetyloxy-14-dodecanoyloxy-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate has a molecular weight of 849.20 g/mol, XLogP of 11.11, 27 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,6R,10R,11R,13S,14R,15R)-13-acetyloxy-14-dodecanoyloxy-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate is sourced from PubChem (CID 163102317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).