12-[(2S,3R,4R,5R,6S)-3-[(2R,3S,4S,5S,6R)-3-dec-2-enoyloxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]-5-hydroxy-2-(1-hydroxyoctyl)-3-oxododecanoic acid

C42H74O14 — CID 54337053

IUPAC12-[(2S,3R,4R,5R,6S)-3-[(2R,3S,4S,5S,6R)-3-dec-2-enoyloxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]-5-hydroxy-2-(1-hydroxyoctyl)-3-oxododecanoic acid
SMILESCCCCCCCC=CC(=O)O[C@@H]1[C@@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](C)O[C@H]2CCCCCCCC(O)CC(=O)C(C(=O)O)C(O)CCCCCCC)O[C@H](C)[C@@H](O)[C@@H]1O
InChIInChI=1S/C42H74O14/c1-5-7-9-11-12-17-21-25-33(46)55-40-38(50)36(48)28(4)54-42(40)56-39-32(53-27(3)35(47)37(39)49)24-20-16-13-15-18-22-29(43)26-31(45)34(41(51)52)30(44)23-19-14-10-8-6-2/h21,25,27-30,32,34-40,42-44,47-50H,5-20,22-24,26H2,1-4H3,(H,51,52)/t27-,28+,29?,30?,32-,34?,35-,36+,37+,38-,39-,40-,42+/m0/s1
InChIKeyTWFFLUVICFNNIC-UCQXTHLTSA-N
MW803.04 g/mol
LogP4.65
Rot. Bonds29

About 12-[(2S,3R,4R,5R,6S)-3-[(2R,3S,4S,5S,6R)-3-dec-2-enoyloxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]-5-hydroxy-2-(1-hydroxyoctyl)-3-oxododecanoic acid

12-[(2S,3R,4R,5R,6S)-3-[(2R,3S,4S,5S,6R)-3-dec-2-enoyloxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]-5-hydroxy-2-(1-hydroxyoctyl)-3-oxododecanoic acid (PubChem CID 54337053) has the molecular formula C42H74O14 and a molecular weight of 803.04 g/mol. Its IUPAC name is 12-[(2S,3R,4R,5R,6S)-3-[(2R,3S,4S,5S,6R)-3-dec-2-enoyloxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]-5-hydroxy-2-(1-hydroxyoctyl)-3-oxododecanoic acid.

Molecular Properties

Compound Name12-[(2S,3R,4R,5R,6S)-3-[(2R,3S,4S,5S,6R)-3-dec-2-enoyloxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]-5-hydroxy-2-(1-hydroxyoctyl)-3-oxododecanoic acid
PubChem CID54337053
Molecular FormulaC42H74O14
Molecular Weight803.04 g/mol
Exact Mass802.51
IUPAC Name12-[(2S,3R,4R,5R,6S)-3-[(2R,3S,4S,5S,6R)-3-dec-2-enoyloxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]-5-hydroxy-2-(1-hydroxyoctyl)-3-oxododecanoic acid
SMILESCCCCCCCC=CC(=O)O[C@@H]1[C@@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](C)O[C@H]2CCCCCCCC(O)CC(=O)C(C(=O)O)C(O)CCCCCCC)O[C@H](C)[C@@H](O)[C@@H]1O
InChIInChI=1S/C42H74O14/c1-5-7-9-11-12-17-21-25-33(46)55-40-38(50)36(48)28(4)54-42(40)56-39-32(53-27(3)35(47)37(39)49)24-20-16-13-15-18-22-29(43)26-31(45)34(41(51)52)30(44)23-19-14-10-8-6-2/h21,25,27-30,32,34-40,42-44,47-50H,5-20,22-24,26H2,1-4H3,(H,51,52)/t27-,28+,29?,30?,32-,34?,35-,36+,37+,38-,39-,40-,42+/m0/s1
InChIKeyTWFFLUVICFNNIC-UCQXTHLTSA-N
XLogP4.65
TPSA229.74 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds29
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500803.04
LogP ≤ 54.65
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 12-[(2S,3R,4R,5R,6S)-3-[(2R,3S,4S,5S,6R)-3-dec-2-enoyloxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]-5-hydroxy-2-(1-hydroxyoctyl)-3-oxododecanoic acid with MolForge

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Related Compounds

12-[(2S,3R,4R,5R,6S)-3-dec-2-enoyloxy-4,5-dihydroxy-6-methyloxan-2-yl]-5-hydroxy-2-(1-hydroxyoctyl)-3-oxododecanoic acid
CID 57165051
5-hydroxy-2-(1-hydroxydodecyl)-3-oxo-16-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]hexadecanoic acid
CID 118541446
5-hydroxy-2-(1-hydroxydecyl)-3-oxo-12-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]dodecanoic acid
CID 71143707
5-hydroxy-2-(1-hydroxydecyl)-3-oxo-12-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxan-2-yl]dodecanoic acid
CID 67441744
5-hydroxy-2-(1-hydroxyoctyl)-3-oxo-12-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyl-2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxan-2-yl]dodecanoic acid
CID 90816302
5-hydroxy-2-(1-hydroxyoctyl)-3-oxo-4,12-bis[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]dodecanoic acid
CID 22844827
[1-oxo-1-(2-oxo-2-pyren-1-ylethoxy)nonan-3-yl] 4-[(2R,3R,4R,5R,6S)-3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(E)-non-2-enoyl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxydecanoate
CID 102505833
13-[(2S,3R)-3-pentyloxiran-2-yl]tridec-2-enoic acid
CID 87776221
(Z)-N-[1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxydocosan-2-yl]octatriacont-27-enamide
CID 165271879
(Z)-N-[1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxytriacontan-2-yl]tetracont-29-enamide
CID 165243735
(Z)-N-[1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxytritriacontan-2-yl]octatriacont-27-enamide
CID 165209089
(Z)-N-[1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxydecan-2-yl]henicos-11-enamide
CID 165315919

Frequently Asked Questions

What is the IUPAC name of 12-[(2S,3R,4R,5R,6S)-3-[(2R,3S,4S,5S,6R)-3-dec-2-enoyloxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]-5-hydroxy-2-(1-hydroxyoctyl)-3-oxododecanoic acid?
The IUPAC name of 12-[(2S,3R,4R,5R,6S)-3-[(2R,3S,4S,5S,6R)-3-dec-2-enoyloxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]-5-hydroxy-2-(1-hydroxyoctyl)-3-oxododecanoic acid (CID 54337053) is 12-[(2S,3R,4R,5R,6S)-3-[(2R,3S,4S,5S,6R)-3-dec-2-enoyloxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]-5-hydroxy-2-(1-hydroxyoctyl)-3-oxododecanoic acid.
What is the SMILES notation for 12-[(2S,3R,4R,5R,6S)-3-[(2R,3S,4S,5S,6R)-3-dec-2-enoyloxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]-5-hydroxy-2-(1-hydroxyoctyl)-3-oxododecanoic acid?
The canonical SMILES for 12-[(2S,3R,4R,5R,6S)-3-[(2R,3S,4S,5S,6R)-3-dec-2-enoyloxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]-5-hydroxy-2-(1-hydroxyoctyl)-3-oxododecanoic acid is CCCCCCCC=CC(=O)O[C@@H]1[C@@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](C)O[C@H]2CCCCCCCC(O)CC(=O)C(C(=O)O)C(O)CCCCCCC)O[C@H](C)[C@@H](O)[C@@H]1O.
What is the InChIKey of 12-[(2S,3R,4R,5R,6S)-3-[(2R,3S,4S,5S,6R)-3-dec-2-enoyloxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]-5-hydroxy-2-(1-hydroxyoctyl)-3-oxododecanoic acid?
The InChIKey is TWFFLUVICFNNIC-UCQXTHLTSA-N. The full InChI is InChI=1S/C42H74O14/c1-5-7-9-11-12-17-21-25-33(46)55-40-38(50)36(48)28(4)54-42(40)56-39-32(53-27(3)35(47)37(39)49)24-20-16-13-15-18-22-29(43)26-31(45)34(41(51)52)30(44)23-19-14-10-8-6-2/h21,25,27-30,32,34-40,42-44,47-50H,5-20,22-24,26H2,1-4H3,(H,51,52)/t27-,28+,29?,30?,32-,34?,35-,36+,37+,38-,39-,40-,42+/m0/s1.
What are the key properties of 12-[(2S,3R,4R,5R,6S)-3-[(2R,3S,4S,5S,6R)-3-dec-2-enoyloxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]-5-hydroxy-2-(1-hydroxyoctyl)-3-oxododecanoic acid?
12-[(2S,3R,4R,5R,6S)-3-[(2R,3S,4S,5S,6R)-3-dec-2-enoyloxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]-5-hydroxy-2-(1-hydroxyoctyl)-3-oxododecanoic acid has a molecular weight of 803.04 g/mol, XLogP of 4.65, 29 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[(2S,3R,4R,5R,6S)-3-[(2R,3S,4S,5S,6R)-3-dec-2-enoyloxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]-5-hydroxy-2-(1-hydroxyoctyl)-3-oxododecanoic acid is sourced from PubChem (CID 54337053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).