[(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (9E,12E)-2-[(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[(9E,12E)-octadeca-9,12-dienoyl]oxyoctadeca-9,12-dienoate

C60H102O26 — CID 141251790

IUPAC[(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (9E,12E)-2-[(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[(9E,12E)-octadeca-9,12-dienoyl]oxyoctadeca-9,12-dienoate
SMILESCCCCC/C=C/C/C=C/CCCCCCCC(=O)OC(CCCCCC/C=C/C/C=C/CCCCC)(C(=O)O[C@@]1(OC2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@]1(OC2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C60H102O26/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-44(67)83-56(33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2,59(53(76)49(72)45(68)40(34-61)81-59)85-57(38-65)51(74)47(70)42(36-63)79-57)55(78)84-60(54(77)50(73)46(69)41(35-62)82-60)86-58(39-66)52(75)48(71)43(37-64)80-58/h11-14,17-19,21,40-43,45-54,61-66,68-77H,3-10,15-16,20,22-39H2,1-2H3/b13-11+,14-12+,19-17+,21-18+/t40-,41-,42-,43-,45-,46-,47-,48-,49+,50+,51+,52+,53-,54-,56?,57?,58?,59-,60+/m1/s1
InChIKeyILLZNHSIPWDREJ-FEGXVWJSSA-N
MW1239.45 g/mol
LogP-0.02
Rot. Bonds41

About [(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (9E,12E)-2-[(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[(9E,12E)-octadeca-9,12-dienoyl]oxyoctadeca-9,12-dienoate

[(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (9E,12E)-2-[(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[(9E,12E)-octadeca-9,12-dienoyl]oxyoctadeca-9,12-dienoate (PubChem CID 141251790) has the molecular formula C60H102O26 and a molecular weight of 1239.45 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (9E,12E)-2-[(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[(9E,12E)-octadeca-9,12-dienoyl]oxyoctadeca-9,12-dienoate.

Molecular Properties

Compound Name[(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (9E,12E)-2-[(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[(9E,12E)-octadeca-9,12-dienoyl]oxyoctadeca-9,12-dienoate
PubChem CID141251790
Molecular FormulaC60H102O26
Molecular Weight1239.45 g/mol
Exact Mass1238.67
IUPAC Name[(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (9E,12E)-2-[(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[(9E,12E)-octadeca-9,12-dienoyl]oxyoctadeca-9,12-dienoate
SMILESCCCCC/C=C/C/C=C/CCCCCCCC(=O)OC(CCCCCC/C=C/C/C=C/CCCCC)(C(=O)O[C@@]1(OC2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@]1(OC2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C60H102O26/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-44(67)83-56(33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2,59(53(76)49(72)45(68)40(34-61)81-59)85-57(38-65)51(74)47(70)42(36-63)79-57)55(78)84-60(54(77)50(73)46(69)41(35-62)82-60)86-58(39-66)52(75)48(71)43(37-64)80-58/h11-14,17-19,21,40-43,45-54,61-66,68-77H,3-10,15-16,20,22-39H2,1-2H3/b13-11+,14-12+,19-17+,21-18+/t40-,41-,42-,43-,45-,46-,47-,48-,49+,50+,51+,52+,53-,54-,56?,57?,58?,59-,60+/m1/s1
InChIKeyILLZNHSIPWDREJ-FEGXVWJSSA-N
XLogP-0.02
TPSA431.66 Ų
H-Bond Donors16
H-Bond Acceptors26
Rotatable Bonds41
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001239.45
LogP ≤ 5-0.02
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (9E,12E)-2-[(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[(9E,12E)-octadeca-9,12-dienoyl]oxyoctadeca-9,12-dienoate with MolForge

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Launch Full Analysis

Related Compounds

Spirastrellolide B
CID 70696901
Spirastrellolide B Methyl Ester
CID 70696902
Tartrolon C
CID 10887500
alpha-D-Glucopyranoside, beta-D-fructofuranosyl, (Z)-9-octadecenoate
CID 6452701
[(1R,3S,4S,7S,9S,10S,12S,13S,15Z,17E,19R,21R,23S,27R)-23-(5-butanoyloxy-3-methoxy-6-methyl-4-oxooxan-2-yl)oxy-4,9,27-trihydroxy-12,19-dimethyl-5-oxo-6,25,26-trioxatetracyclo[19.3.1.14,7.110,13]heptacosa-15,17-dien-3-yl] butanoate
CID 137631908
[(1R,3S,4S,7S,9S,10S,12S,13S,15Z,17E,19R,21R,23S)-23-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-4,9-dihydroxy-12,19-dimethyl-5-oxo-6,25,26-trioxatetracyclo[19.3.1.14,7.110,13]heptacosa-15,17-dien-3-yl] butanoate
CID 137636422
[(1R,3S,4R,7S,9S,10S,12S,13S,15Z,17E,19R,21R,23S,27R)-27-butanoyloxy-4,9,23-trihydroxy-12,19-dimethyl-5-oxo-6,25,26-trioxatetracyclo[19.3.1.14,7.110,13]heptacosa-15,17-dien-3-yl] hexanoate
CID 137637831
[(1R,3S,4S,7S,9S,10S,12S,13S,15Z,17E,19R,21R,23S)-23-[(2R,3R,4R,5R,6S)-4,5-di(butanoyloxy)-3-methoxy-6-methyloxan-2-yl]oxy-4,9-dihydroxy-12,19-dimethyl-5-oxo-6,25,26-trioxatetracyclo[19.3.1.14,7.110,13]heptacosa-15,17-dien-3-yl] butanoate
CID 137650640
[(1R,3S,4R,7S,9S,10S,12S,13S,15Z,17E,19R,21R,23S,27R)-27-butanoyloxy-4,9,23-trihydroxy-12,19-dimethyl-5-oxo-6,25,26-trioxatetracyclo[19.3.1.14,7.110,13]heptacosa-15,17-dien-3-yl] butanoate
CID 137655417
[(1R,3S,4S,7S,9S,10S,12S,13S,15Z,17E,19R,21R,23S)-9-acetyloxy-23-[(2R,3R,4R,5R,6S)-4,5-di(butanoyloxy)-3-methoxy-6-methyloxan-2-yl]oxy-4-hydroxy-12,19-dimethyl-5-oxo-6,25,26-trioxatetracyclo[19.3.1.14,7.110,13]heptacosa-15,17-dien-3-yl] butanoate
CID 137659875
alpha-D-Glucopyranoside, beta-D-fructofuranosyl, (Z,Z)-9,12-octadecadienoate
CID 6453341
[(2S,3R,4R,5R,6R)-4-butanoyloxy-6-[[(1R,3S,4S,7S,9S,10S,12S,13S,15Z,17E,19R,21R,23S)-3,9-diacetyloxy-4-hydroxy-12,19-dimethyl-5-oxo-6,25,26-trioxatetracyclo[19.3.1.14,7.110,13]heptacosa-15,17-dien-23-yl]oxy]-5-methoxy-2-methyloxan-3-yl] butanoate
CID 137632058

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (9E,12E)-2-[(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[(9E,12E)-octadeca-9,12-dienoyl]oxyoctadeca-9,12-dienoate?
The IUPAC name of [(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (9E,12E)-2-[(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[(9E,12E)-octadeca-9,12-dienoyl]oxyoctadeca-9,12-dienoate (CID 141251790) is [(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (9E,12E)-2-[(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[(9E,12E)-octadeca-9,12-dienoyl]oxyoctadeca-9,12-dienoate.
What is the SMILES notation for [(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (9E,12E)-2-[(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[(9E,12E)-octadeca-9,12-dienoyl]oxyoctadeca-9,12-dienoate?
The canonical SMILES for [(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (9E,12E)-2-[(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[(9E,12E)-octadeca-9,12-dienoyl]oxyoctadeca-9,12-dienoate is CCCCC/C=C/C/C=C/CCCCCCCC(=O)OC(CCCCCC/C=C/C/C=C/CCCCC)(C(=O)O[C@@]1(OC2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@]1(OC2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of [(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (9E,12E)-2-[(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[(9E,12E)-octadeca-9,12-dienoyl]oxyoctadeca-9,12-dienoate?
The InChIKey is ILLZNHSIPWDREJ-FEGXVWJSSA-N. The full InChI is InChI=1S/C60H102O26/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-44(67)83-56(33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2,59(53(76)49(72)45(68)40(34-61)81-59)85-57(38-65)51(74)47(70)42(36-63)79-57)55(78)84-60(54(77)50(73)46(69)41(35-62)82-60)86-58(39-66)52(75)48(71)43(37-64)80-58/h11-14,17-19,21,40-43,45-54,61-66,68-77H,3-10,15-16,20,22-39H2,1-2H3/b13-11+,14-12+,19-17+,21-18+/t40-,41-,42-,43-,45-,46-,47-,48-,49+,50+,51+,52+,53-,54-,56?,57?,58?,59-,60+/m1/s1.
What are the key properties of [(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (9E,12E)-2-[(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[(9E,12E)-octadeca-9,12-dienoyl]oxyoctadeca-9,12-dienoate?
[(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (9E,12E)-2-[(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[(9E,12E)-octadeca-9,12-dienoyl]oxyoctadeca-9,12-dienoate has a molecular weight of 1239.45 g/mol, XLogP of -0.02, 41 rotatable bonds, 16 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (9E,12E)-2-[(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[(9E,12E)-octadeca-9,12-dienoyl]oxyoctadeca-9,12-dienoate is sourced from PubChem (CID 141251790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).