(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

C78H122O26 — CID 102585228

IUPAC(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
SMILESC=CC(=O)OC(CCCCCCCC)C(O)CCCCCCCC(=O)OCC(COC(=O)CCCCCCCC(OC(=O)C=C)C(CC(O)C(CCCCC)OC(=O)/C=C/C(=O)O)OC(=O)/C=C/C(=O)O)OC(=O)CCCCCCCC(OC(=O)/C=C/C(=O)O)C(CCCCCCCC)OC(=O)C=C
InChIInChI=1S/C78H122O26/c1-7-13-16-18-24-33-42-61(99-70(87)10-4)59(79)40-32-23-20-28-37-46-73(90)96-56-58(98-75(92)48-39-30-22-26-35-44-64(103-77(94)53-50-68(83)84)63(101-71(88)11-5)43-34-25-19-17-14-8-2)57-97-74(91)47-38-29-21-27-36-45-65(102-72(89)12-6)66(104-78(95)54-51-69(85)86)55-60(80)62(41-31-15-9-3)100-76(93)52-49-67(81)82/h10-12,49-54,58-66,79-80H,4-9,13-48,55-57H2,1-3H3,(H,81,82)(H,83,84)(H,85,86)/b52-49+,53-50+,54-51+
InChIKeyFPHVWGBZAIPSGG-WSUSHDEBSA-N
MW1475.81 g/mol
LogP13.32
Rot. Bonds68

About (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

(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 (PubChem CID 102585228) has the molecular formula C78H122O26 and a molecular weight of 1475.81 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID102585228
Molecular FormulaC78H122O26
Molecular Weight1475.81 g/mol
Exact Mass1474.82
IUPAC Name(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
SMILESC=CC(=O)OC(CCCCCCCC)C(O)CCCCCCCC(=O)OCC(COC(=O)CCCCCCCC(OC(=O)C=C)C(CC(O)C(CCCCC)OC(=O)/C=C/C(=O)O)OC(=O)/C=C/C(=O)O)OC(=O)CCCCCCCC(OC(=O)/C=C/C(=O)O)C(CCCCCCCC)OC(=O)C=C
InChIInChI=1S/C78H122O26/c1-7-13-16-18-24-33-42-61(99-70(87)10-4)59(79)40-32-23-20-28-37-46-73(90)96-56-58(98-75(92)48-39-30-22-26-35-44-64(103-77(94)53-50-68(83)84)63(101-71(88)11-5)43-34-25-19-17-14-8-2)57-97-74(91)47-38-29-21-27-36-45-65(102-72(89)12-6)66(104-78(95)54-51-69(85)86)55-60(80)62(41-31-15-9-3)100-76(93)52-49-67(81)82/h10-12,49-54,58-66,79-80H,4-9,13-48,55-57H2,1-3H3,(H,81,82)(H,83,84)(H,85,86)/b52-49+,53-50+,54-51+
InChIKeyFPHVWGBZAIPSGG-WSUSHDEBSA-N
XLogP13.32
TPSA389.06 Ų
H-Bond Donors5
H-Bond Acceptors23
Rotatable Bonds68
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001475.81
LogP ≤ 513.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (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 with MolForge

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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
CID 158552663
[1-[10-hydroxy-11-(3-pentyloxiran-2-yl)-9-prop-2-enoyloxyundecanoyl]oxy-3-(9-hydroxy-10-prop-2-enoyloxyoctadecoxy)propan-2-yl] 9,12-dihydroxy-10,13-di(prop-2-enoyloxy)octadecanoate
CID 169015608
2,3-bis[(9-hydroxy-10-methoxyoctadecanoyl)oxy]propyl 9,12-dihydroxy-10,13-dimethoxyoctadecanoate
CID 101216333
[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
[2-[9,10-bis[[(E)-3-phenylprop-2-enoyl]oxy]hexadecanoyloxy]-3-[9,10-bis[[(E)-3-phenylprop-2-enoyl]oxy]octadecanoyloxy]propyl] 9,10,12,13-tetrakis[[(E)-3-phenylprop-2-enoyl]oxy]octadecanoate
CID 90315806
[1-hexadec-9-enoyloxy-3-(9-prop-2-enoyloxyoctadecanoyloxy)propan-2-yl] 9,13-di(prop-2-enoyloxy)octadecanoate
CID 123474022
2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl (Z)-octadec-9-enoate;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 9-hydroxy-10-prop-2-enoyloxyoctadecanoate;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] (Z)-octadec-9-enoate;9-hydroxy-10-prop-2-enoyloxyoctadecanoic acid;methyl 9-hydroxy-10-prop-2-enoyloxyoctadecanoate;methyl (Z)-octadec-9-enoate;(Z)-octadec-9-enoic acid
CID 162196256
(E)-4-(1-dodecanoyloxy-5-oxohexadecan-2-yl)oxy-4-oxobut-2-enoic acid
CID 168838944
acetic acid;2,3-di(dodecanoyloxy)propyl dodecanoate
CID 172801868
2,3-bis[[(E)-octadec-9-enoyl]oxy]propyl 9,10-dihydroxyoctadecanoate
CID 102476861
2,3-di(octadecanoyloxy)propyl octadecanoate;2-hydroxypropanoic acid
CID 174478439

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CC(=O)OC(CCCCCCCC)C(O)CCCCCCCC(=O)OCC(COC(=O)CCCCCCCC(OC(=O)C=C)C(CC(O)C(CCCCC)OC(=O)/C=C/C(=O)O)OC(=O)/C=C/C(=O)O)OC(=O)CCCCCCCC(OC(=O)/C=C/C(=O)O)C(CCCCCCCC)OC(=O)C=C.
What is the InChIKey of (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?
The InChIKey is FPHVWGBZAIPSGG-WSUSHDEBSA-N. The full InChI is InChI=1S/C78H122O26/c1-7-13-16-18-24-33-42-61(99-70(87)10-4)59(79)40-32-23-20-28-37-46-73(90)96-56-58(98-75(92)48-39-30-22-26-35-44-64(103-77(94)53-50-68(83)84)63(101-71(88)11-5)43-34-25-19-17-14-8-2)57-97-74(91)47-38-29-21-27-36-45-65(102-72(89)12-6)66(104-78(95)54-51-69(85)86)55-60(80)62(41-31-15-9-3)100-76(93)52-49-67(81)82/h10-12,49-54,58-66,79-80H,4-9,13-48,55-57H2,1-3H3,(H,81,82)(H,83,84)(H,85,86)/b52-49+,53-50+,54-51+.
What are the key properties of (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?
(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 has a molecular weight of 1475.81 g/mol, XLogP of 13.32, 68 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 102585228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).