[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

C133H230O30 — CID 158552663

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
SMILESC=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
InChIInChI=1S/C67H116O15.C66H114O15/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/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/b25-24-;46-37+
InChIKeyHPXKTMTVTQGSRF-AKMOUROKSA-N
MW2309.27 g/mol
LogP29.55
Rot. Bonds117

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

[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 (PubChem CID 158552663) has the molecular formula C133H230O30 and a molecular weight of 2309.27 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.

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
PubChem CID158552663
Molecular FormulaC133H230O30
Molecular Weight2309.27 g/mol
Exact Mass2307.65
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
SMILESC=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
InChIInChI=1S/C67H116O15.C66H114O15/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/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/b25-24-;46-37+
InChIKeyHPXKTMTVTQGSRF-AKMOUROKSA-N
XLogP29.55
TPSA436.98 Ų
H-Bond Donors6
H-Bond Acceptors30
Rotatable Bonds117
Heavy Atoms163
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002309.27
LogP ≤ 529.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1030

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'}

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Related Compounds

[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;[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 161290296
[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
[1-hexadec-9-enoyloxy-3-(9-prop-2-enoyloxyoctadecanoyloxy)propan-2-yl] 9,13-di(prop-2-enoyloxy)octadecanoate
CID 123474022
2,3-bis[[(E)-octadec-9-enoyl]oxy]propyl 9,10-dihydroxyoctadecanoate
CID 102476861
(E)-4-[1-[1-[10,13-bis[[(E)-3-carboxyprop-2-enoyl]oxy]-12-hydroxy-9-prop-2-enoyloxyoctadecanoyl]oxy-3-(9-hydroxy-10-prop-2-enoyloxyoctadecanoyl)oxypropan-2-yl]oxy-1-oxo-10-prop-2-enoyloxyoctadecan-9-yl]oxy-4-oxobut-2-enoic acid
CID 102585228
[3-(12,13-dihydroxyoctadec-9-enoyloxy)-2-octadec-9-enoyloxypropyl] 9,10-dihydroxyoctadec-12-enoate
CID 76830406
[2-[(Z)-docos-13-enoyl]oxy-3-hexadecanoyloxypropyl] (Z)-dotriacont-21-enoate
CID 165331093
[3-hexadecanoyloxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] heptacosanoate
CID 165212036
(3-hexadecanoyloxy-2-nonanoyloxypropyl) octadec-9-enoate
CID 57369802
(2-nonadecanoyloxy-3-pentadecanoyloxypropyl) (Z)-hexacos-15-enoate
CID 165185844
[3-heptadecanoyloxy-2-[(Z)-heptadec-7-enoyl]oxypropyl] henicosanoate
CID 138118882
[2-[(Z)-docos-13-enoyl]oxy-3-hexadecanoyloxypropyl] hexatriacontanoate
CID 165247764

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?
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 (CID 158552663) 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.
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?
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 is 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.
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?
The InChIKey is HPXKTMTVTQGSRF-AKMOUROKSA-N. The full InChI is InChI=1S/C67H116O15.C66H114O15/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/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/b25-24-;46-37+.
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?
[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 has a molecular weight of 2309.27 g/mol, XLogP of 29.55, 117 rotatable bonds, 6 hydrogen bond donors, and 30 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 is sourced from PubChem (CID 158552663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).