[1-[9,13-dihydroxy-10,12-di(prop-2-enoyloxy)octadecanoyl]oxy-3-(10-hydroxy-9-prop-2-enoyloxyoctadecanoyl)oxypropan-2-yl] (Z)-nonadec-9-enoate;[2-(12-hydroxy-11-prop-2-enoyloxyoctadecanoyl)oxy-3-[(E)-9-hydroxy-10-prop-2-enoyloxyoctadec-11-enoyl]oxypropyl] 10-hydroxy-9-prop-2-enoyloxyoctadecanoate;methane;[2-[(9E,11E)-octadeca-9,11-dienoyl]oxy-3-[(9E,11E,13E)-octadeca-9,11,13-trienoyl]oxypropyl] (9E,11E)-octadeca-9,11-dienoate

C193H338O36 — CID 162037453

IUPAC[1-[9,13-dihydroxy-10,12-di(prop-2-enoyloxy)octadecanoyl]oxy-3-(10-hydroxy-9-prop-2-enoyloxyoctadecanoyl)oxypropan-2-yl] (Z)-nonadec-9-enoate;[2-(12-hydroxy-11-prop-2-enoyloxyoctadecanoyl)oxy-3-[(E)-9-hydroxy-10-prop-2-enoyloxyoctadec-11-enoyl]oxypropyl] 10-hydroxy-9-prop-2-enoyloxyoctadecanoate;methane;[2-[(9E,11E)-octadeca-9,11-dienoyl]oxy-3-[(9E,11E,13E)-octadeca-9,11,13-trienoyl]oxypropyl] (9E,11E)-octadeca-9,11-dienoate
SMILESC.C.C.C=CC(=O)OC(/C=C/CCCCCC)C(O)CCCCCCCC(=O)OCC(COC(=O)CCCCCCCC(OC(=O)C=C)C(O)CCCCCCCC)OC(=O)CCCCCCCCCC(OC(=O)C=C)C(O)CCCCCC.C=CC(=O)OC(CCCCCCCC(=O)OCC(COC(=O)CCCCCCCC(O)C(CC(OC(=O)C=C)C(O)CCCCC)OC(=O)C=C)OC(=O)CCCCCCC/C=C\CCCCCCCCC)C(O)CCCCCCCC.CCCC/C=C/C=C/C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C/C=C/CCCCCC)OC(=O)CCCCCCC/C=C/C=C/CCCCCC
InChIInChI=1S/C67H116O15.C66H114O15.C57H96O6.3CH4/c1-7-13-16-18-20-21-22-23-24-25-26-27-28-29-35-44-51-67(76)79-55(54-78-66(75)50-43-37-31-34-41-48-59(80-62(71)10-4)56(68)46-39-32-19-17-14-8-2)53-77-65(74)49-42-36-30-33-40-47-58(70)61(82-64(73)12-6)52-60(81-63(72)11-5)57(69)45-38-15-9-3;1-7-13-16-19-26-35-44-56(68)60(81-63(72)12-6)48-39-30-25-33-41-50-65(74)77-53-54(78-66(75)51-42-31-23-21-22-29-38-47-58(79-61(70)10-4)55(67)43-34-18-15-9-3)52-76-64(73)49-40-32-24-27-36-45-57(69)59(80-62(71)11-5)46-37-28-20-17-14-8-2;1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2;;;/h10-12,24-25,55-61,68-70H,4-9,13-23,26-54H2,1-3H3;10-12,37,46,54-60,67-69H,4-9,13-36,38-45,47-53H2,1-3H3;13,16,19-30,54H,4-12,14-15,17-18,31-53H2,1-3H3;3*1H4/b25-24-;46-37+;16-13+,22-19+,23-20+,24-21+,28-25+,29-26+,30-27+;;;
InChIKeyYWVIYKPOPPTZBZ-LQWXOYQBSA-N
MW3234.79 g/mol
LogP48.66
Rot. Bonds163

About [1-[9,13-dihydroxy-10,12-di(prop-2-enoyloxy)octadecanoyl]oxy-3-(10-hydroxy-9-prop-2-enoyloxyoctadecanoyl)oxypropan-2-yl] (Z)-nonadec-9-enoate;[2-(12-hydroxy-11-prop-2-enoyloxyoctadecanoyl)oxy-3-[(E)-9-hydroxy-10-prop-2-enoyloxyoctadec-11-enoyl]oxypropyl] 10-hydroxy-9-prop-2-enoyloxyoctadecanoate;methane;[2-[(9E,11E)-octadeca-9,11-dienoyl]oxy-3-[(9E,11E,13E)-octadeca-9,11,13-trienoyl]oxypropyl] (9E,11E)-octadeca-9,11-dienoate

[1-[9,13-dihydroxy-10,12-di(prop-2-enoyloxy)octadecanoyl]oxy-3-(10-hydroxy-9-prop-2-enoyloxyoctadecanoyl)oxypropan-2-yl] (Z)-nonadec-9-enoate;[2-(12-hydroxy-11-prop-2-enoyloxyoctadecanoyl)oxy-3-[(E)-9-hydroxy-10-prop-2-enoyloxyoctadec-11-enoyl]oxypropyl] 10-hydroxy-9-prop-2-enoyloxyoctadecanoate;methane;[2-[(9E,11E)-octadeca-9,11-dienoyl]oxy-3-[(9E,11E,13E)-octadeca-9,11,13-trienoyl]oxypropyl] (9E,11E)-octadeca-9,11-dienoate (PubChem CID 162037453) has the molecular formula C193H338O36 and a molecular weight of 3234.79 g/mol. Its IUPAC name is [1-[9,13-dihydroxy-10,12-di(prop-2-enoyloxy)octadecanoyl]oxy-3-(10-hydroxy-9-prop-2-enoyloxyoctadecanoyl)oxypropan-2-yl] (Z)-nonadec-9-enoate;[2-(12-hydroxy-11-prop-2-enoyloxyoctadecanoyl)oxy-3-[(E)-9-hydroxy-10-prop-2-enoyloxyoctadec-11-enoyl]oxypropyl] 10-hydroxy-9-prop-2-enoyloxyoctadecanoate;methane;[2-[(9E,11E)-octadeca-9,11-dienoyl]oxy-3-[(9E,11E,13E)-octadeca-9,11,13-trienoyl]oxypropyl] (9E,11E)-octadeca-9,11-dienoate.

Molecular Properties

Compound Name[1-[9,13-dihydroxy-10,12-di(prop-2-enoyloxy)octadecanoyl]oxy-3-(10-hydroxy-9-prop-2-enoyloxyoctadecanoyl)oxypropan-2-yl] (Z)-nonadec-9-enoate;[2-(12-hydroxy-11-prop-2-enoyloxyoctadecanoyl)oxy-3-[(E)-9-hydroxy-10-prop-2-enoyloxyoctadec-11-enoyl]oxypropyl] 10-hydroxy-9-prop-2-enoyloxyoctadecanoate;methane;[2-[(9E,11E)-octadeca-9,11-dienoyl]oxy-3-[(9E,11E,13E)-octadeca-9,11,13-trienoyl]oxypropyl] (9E,11E)-octadeca-9,11-dienoate
PubChem CID162037453
Molecular FormulaC193H338O36
Molecular Weight3234.79 g/mol
Exact Mass3232.46
IUPAC Name[1-[9,13-dihydroxy-10,12-di(prop-2-enoyloxy)octadecanoyl]oxy-3-(10-hydroxy-9-prop-2-enoyloxyoctadecanoyl)oxypropan-2-yl] (Z)-nonadec-9-enoate;[2-(12-hydroxy-11-prop-2-enoyloxyoctadecanoyl)oxy-3-[(E)-9-hydroxy-10-prop-2-enoyloxyoctadec-11-enoyl]oxypropyl] 10-hydroxy-9-prop-2-enoyloxyoctadecanoate;methane;[2-[(9E,11E)-octadeca-9,11-dienoyl]oxy-3-[(9E,11E,13E)-octadeca-9,11,13-trienoyl]oxypropyl] (9E,11E)-octadeca-9,11-dienoate
SMILESC.C.C.C=CC(=O)OC(/C=C/CCCCCC)C(O)CCCCCCCC(=O)OCC(COC(=O)CCCCCCCC(OC(=O)C=C)C(O)CCCCCCCC)OC(=O)CCCCCCCCCC(OC(=O)C=C)C(O)CCCCCC.C=CC(=O)OC(CCCCCCCC(=O)OCC(COC(=O)CCCCCCCC(O)C(CC(OC(=O)C=C)C(O)CCCCC)OC(=O)C=C)OC(=O)CCCCCCC/C=C\CCCCCCCCC)C(O)CCCCCCCC.CCCC/C=C/C=C/C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C/C=C/CCCCCC)OC(=O)CCCCCCC/C=C/C=C/CCCCCC
InChIInChI=1S/C67H116O15.C66H114O15.C57H96O6.3CH4/c1-7-13-16-18-20-21-22-23-24-25-26-27-28-29-35-44-51-67(76)79-55(54-78-66(75)50-43-37-31-34-41-48-59(80-62(71)10-4)56(68)46-39-32-19-17-14-8-2)53-77-65(74)49-42-36-30-33-40-47-58(70)61(82-64(73)12-6)52-60(81-63(72)11-5)57(69)45-38-15-9-3;1-7-13-16-19-26-35-44-56(68)60(81-63(72)12-6)48-39-30-25-33-41-50-65(74)77-53-54(78-66(75)51-42-31-23-21-22-29-38-47-58(79-61(70)10-4)55(67)43-34-18-15-9-3)52-76-64(73)49-40-32-24-27-36-45-57(69)59(80-62(71)11-5)46-37-28-20-17-14-8-2;1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2;;;/h10-12,24-25,55-61,68-70H,4-9,13-23,26-54H2,1-3H3;10-12,37,46,54-60,67-69H,4-9,13-36,38-45,47-53H2,1-3H3;13,16,19-30,54H,4-12,14-15,17-18,31-53H2,1-3H3;3*1H4/b25-24-;46-37+;16-13+,22-19+,23-20+,24-21+,28-25+,29-26+,30-27+;;;
InChIKeyYWVIYKPOPPTZBZ-LQWXOYQBSA-N
XLogP48.66
TPSA515.88 Ų
H-Bond Donors6
H-Bond Acceptors36
Rotatable Bonds163
Heavy Atoms229
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003234.79
LogP ≤ 548.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1036

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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [1-[9,13-dihydroxy-10,12-di(prop-2-enoyloxy)octadecanoyl]oxy-3-(10-hydroxy-9-prop-2-enoyloxyoctadecanoyl)oxypropan-2-yl] (Z)-nonadec-9-enoate;[2-(12-hydroxy-11-prop-2-enoyloxyoctadecanoyl)oxy-3-[(E)-9-hydroxy-10-prop-2-enoyloxyoctadec-11-enoyl]oxypropyl] 10-hydroxy-9-prop-2-enoyloxyoctadecanoate;methane;[2-[(9E,11E)-octadeca-9,11-dienoyl]oxy-3-[(9E,11E,13E)-octadeca-9,11,13-trienoyl]oxypropyl] (9E,11E)-octadeca-9,11-dienoate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of [1-[9,13-dihydroxy-10,12-di(prop-2-enoyloxy)octadecanoyl]oxy-3-(10-hydroxy-9-prop-2-enoyloxyoctadecanoyl)oxypropan-2-yl] (Z)-nonadec-9-enoate;[2-(12-hydroxy-11-prop-2-enoyloxyoctadecanoyl)oxy-3-[(E)-9-hydroxy-10-prop-2-enoyloxyoctadec-11-enoyl]oxypropyl] 10-hydroxy-9-prop-2-enoyloxyoctadecanoate;methane;[2-[(9E,11E)-octadeca-9,11-dienoyl]oxy-3-[(9E,11E,13E)-octadeca-9,11,13-trienoyl]oxypropyl] (9E,11E)-octadeca-9,11-dienoate?
The IUPAC name of [1-[9,13-dihydroxy-10,12-di(prop-2-enoyloxy)octadecanoyl]oxy-3-(10-hydroxy-9-prop-2-enoyloxyoctadecanoyl)oxypropan-2-yl] (Z)-nonadec-9-enoate;[2-(12-hydroxy-11-prop-2-enoyloxyoctadecanoyl)oxy-3-[(E)-9-hydroxy-10-prop-2-enoyloxyoctadec-11-enoyl]oxypropyl] 10-hydroxy-9-prop-2-enoyloxyoctadecanoate;methane;[2-[(9E,11E)-octadeca-9,11-dienoyl]oxy-3-[(9E,11E,13E)-octadeca-9,11,13-trienoyl]oxypropyl] (9E,11E)-octadeca-9,11-dienoate (CID 162037453) is [1-[9,13-dihydroxy-10,12-di(prop-2-enoyloxy)octadecanoyl]oxy-3-(10-hydroxy-9-prop-2-enoyloxyoctadecanoyl)oxypropan-2-yl] (Z)-nonadec-9-enoate;[2-(12-hydroxy-11-prop-2-enoyloxyoctadecanoyl)oxy-3-[(E)-9-hydroxy-10-prop-2-enoyloxyoctadec-11-enoyl]oxypropyl] 10-hydroxy-9-prop-2-enoyloxyoctadecanoate;methane;[2-[(9E,11E)-octadeca-9,11-dienoyl]oxy-3-[(9E,11E,13E)-octadeca-9,11,13-trienoyl]oxypropyl] (9E,11E)-octadeca-9,11-dienoate.
What is the SMILES notation for [1-[9,13-dihydroxy-10,12-di(prop-2-enoyloxy)octadecanoyl]oxy-3-(10-hydroxy-9-prop-2-enoyloxyoctadecanoyl)oxypropan-2-yl] (Z)-nonadec-9-enoate;[2-(12-hydroxy-11-prop-2-enoyloxyoctadecanoyl)oxy-3-[(E)-9-hydroxy-10-prop-2-enoyloxyoctadec-11-enoyl]oxypropyl] 10-hydroxy-9-prop-2-enoyloxyoctadecanoate;methane;[2-[(9E,11E)-octadeca-9,11-dienoyl]oxy-3-[(9E,11E,13E)-octadeca-9,11,13-trienoyl]oxypropyl] (9E,11E)-octadeca-9,11-dienoate?
The canonical SMILES for [1-[9,13-dihydroxy-10,12-di(prop-2-enoyloxy)octadecanoyl]oxy-3-(10-hydroxy-9-prop-2-enoyloxyoctadecanoyl)oxypropan-2-yl] (Z)-nonadec-9-enoate;[2-(12-hydroxy-11-prop-2-enoyloxyoctadecanoyl)oxy-3-[(E)-9-hydroxy-10-prop-2-enoyloxyoctadec-11-enoyl]oxypropyl] 10-hydroxy-9-prop-2-enoyloxyoctadecanoate;methane;[2-[(9E,11E)-octadeca-9,11-dienoyl]oxy-3-[(9E,11E,13E)-octadeca-9,11,13-trienoyl]oxypropyl] (9E,11E)-octadeca-9,11-dienoate is C.C.C.C=CC(=O)OC(/C=C/CCCCCC)C(O)CCCCCCCC(=O)OCC(COC(=O)CCCCCCCC(OC(=O)C=C)C(O)CCCCCCCC)OC(=O)CCCCCCCCCC(OC(=O)C=C)C(O)CCCCCC.C=CC(=O)OC(CCCCCCCC(=O)OCC(COC(=O)CCCCCCCC(O)C(CC(OC(=O)C=C)C(O)CCCCC)OC(=O)C=C)OC(=O)CCCCCCC/C=C\CCCCCCCCC)C(O)CCCCCCCC.CCCC/C=C/C=C/C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C/C=C/CCCCCC)OC(=O)CCCCCCC/C=C/C=C/CCCCCC.
What is the InChIKey of [1-[9,13-dihydroxy-10,12-di(prop-2-enoyloxy)octadecanoyl]oxy-3-(10-hydroxy-9-prop-2-enoyloxyoctadecanoyl)oxypropan-2-yl] (Z)-nonadec-9-enoate;[2-(12-hydroxy-11-prop-2-enoyloxyoctadecanoyl)oxy-3-[(E)-9-hydroxy-10-prop-2-enoyloxyoctadec-11-enoyl]oxypropyl] 10-hydroxy-9-prop-2-enoyloxyoctadecanoate;methane;[2-[(9E,11E)-octadeca-9,11-dienoyl]oxy-3-[(9E,11E,13E)-octadeca-9,11,13-trienoyl]oxypropyl] (9E,11E)-octadeca-9,11-dienoate?
The InChIKey is YWVIYKPOPPTZBZ-LQWXOYQBSA-N. The full InChI is InChI=1S/C67H116O15.C66H114O15.C57H96O6.3CH4/c1-7-13-16-18-20-21-22-23-24-25-26-27-28-29-35-44-51-67(76)79-55(54-78-66(75)50-43-37-31-34-41-48-59(80-62(71)10-4)56(68)46-39-32-19-17-14-8-2)53-77-65(74)49-42-36-30-33-40-47-58(70)61(82-64(73)12-6)52-60(81-63(72)11-5)57(69)45-38-15-9-3;1-7-13-16-19-26-35-44-56(68)60(81-63(72)12-6)48-39-30-25-33-41-50-65(74)77-53-54(78-66(75)51-42-31-23-21-22-29-38-47-58(79-61(70)10-4)55(67)43-34-18-15-9-3)52-76-64(73)49-40-32-24-27-36-45-57(69)59(80-62(71)11-5)46-37-28-20-17-14-8-2;1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2;;;/h10-12,24-25,55-61,68-70H,4-9,13-23,26-54H2,1-3H3;10-12,37,46,54-60,67-69H,4-9,13-36,38-45,47-53H2,1-3H3;13,16,19-30,54H,4-12,14-15,17-18,31-53H2,1-3H3;3*1H4/b25-24-;46-37+;16-13+,22-19+,23-20+,24-21+,28-25+,29-26+,30-27+;;;.
What are the key properties of [1-[9,13-dihydroxy-10,12-di(prop-2-enoyloxy)octadecanoyl]oxy-3-(10-hydroxy-9-prop-2-enoyloxyoctadecanoyl)oxypropan-2-yl] (Z)-nonadec-9-enoate;[2-(12-hydroxy-11-prop-2-enoyloxyoctadecanoyl)oxy-3-[(E)-9-hydroxy-10-prop-2-enoyloxyoctadec-11-enoyl]oxypropyl] 10-hydroxy-9-prop-2-enoyloxyoctadecanoate;methane;[2-[(9E,11E)-octadeca-9,11-dienoyl]oxy-3-[(9E,11E,13E)-octadeca-9,11,13-trienoyl]oxypropyl] (9E,11E)-octadeca-9,11-dienoate?
[1-[9,13-dihydroxy-10,12-di(prop-2-enoyloxy)octadecanoyl]oxy-3-(10-hydroxy-9-prop-2-enoyloxyoctadecanoyl)oxypropan-2-yl] (Z)-nonadec-9-enoate;[2-(12-hydroxy-11-prop-2-enoyloxyoctadecanoyl)oxy-3-[(E)-9-hydroxy-10-prop-2-enoyloxyoctadec-11-enoyl]oxypropyl] 10-hydroxy-9-prop-2-enoyloxyoctadecanoate;methane;[2-[(9E,11E)-octadeca-9,11-dienoyl]oxy-3-[(9E,11E,13E)-octadeca-9,11,13-trienoyl]oxypropyl] (9E,11E)-octadeca-9,11-dienoate has a molecular weight of 3234.79 g/mol, XLogP of 48.66, 163 rotatable bonds, 6 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[9,13-dihydroxy-10,12-di(prop-2-enoyloxy)octadecanoyl]oxy-3-(10-hydroxy-9-prop-2-enoyloxyoctadecanoyl)oxypropan-2-yl] (Z)-nonadec-9-enoate;[2-(12-hydroxy-11-prop-2-enoyloxyoctadecanoyl)oxy-3-[(E)-9-hydroxy-10-prop-2-enoyloxyoctadec-11-enoyl]oxypropyl] 10-hydroxy-9-prop-2-enoyloxyoctadecanoate;methane;[2-[(9E,11E)-octadeca-9,11-dienoyl]oxy-3-[(9E,11E,13E)-octadeca-9,11,13-trienoyl]oxypropyl] (9E,11E)-octadeca-9,11-dienoate is sourced from PubChem (CID 162037453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).