[8-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]-7,9-dioxopentadecan-8-yl] heptanoate

C33H58O14 — CID 21352013

IUPAC[8-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]-7,9-dioxopentadecan-8-yl] heptanoate
SMILESCCCCCCC(=O)OC(C(=O)CCCCCC)(C(=O)CCCCCC)[C@@]1(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C33H58O14/c1-4-7-10-13-16-23(36)32(24(37)17-14-11-8-5-2,46-25(38)18-15-12-9-6-3)33(30(43)27(40)22(20-35)45-33)47-31-29(42)28(41)26(39)21(19-34)44-31/h21-22,26-31,34-35,39-43H,4-20H2,1-3H3/t21-,22-,26-,27-,28+,29-,30+,31-,33-/m1/s1
InChIKeyCXAZAIZVFYXHNM-AMXPRYKQSA-N
MW678.81 g/mol
LogP0.94
Rot. Bonds23

About [8-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]-7,9-dioxopentadecan-8-yl] heptanoate

[8-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]-7,9-dioxopentadecan-8-yl] heptanoate (PubChem CID 21352013) has the molecular formula C33H58O14 and a molecular weight of 678.81 g/mol. Its IUPAC name is [8-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]-7,9-dioxopentadecan-8-yl] heptanoate.

Molecular Properties

Compound Name[8-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]-7,9-dioxopentadecan-8-yl] heptanoate
PubChem CID21352013
Molecular FormulaC33H58O14
Molecular Weight678.81 g/mol
Exact Mass678.38
IUPAC Name[8-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]-7,9-dioxopentadecan-8-yl] heptanoate
SMILESCCCCCCC(=O)OC(C(=O)CCCCCC)(C(=O)CCCCCC)[C@@]1(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C33H58O14/c1-4-7-10-13-16-23(36)32(24(37)17-14-11-8-5-2,46-25(38)18-15-12-9-6-3)33(30(43)27(40)22(20-35)45-33)47-31-29(42)28(41)26(39)21(19-34)44-31/h21-22,26-31,34-35,39-43H,4-20H2,1-3H3/t21-,22-,26-,27-,28+,29-,30+,31-,33-/m1/s1
InChIKeyCXAZAIZVFYXHNM-AMXPRYKQSA-N
XLogP0.94
TPSA229.74 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds23
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500678.81
LogP ≤ 50.94
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [8-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]-7,9-dioxopentadecan-8-yl] heptanoate with MolForge

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Related Compounds

[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl heptadecanoate
CID 54027097
(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;bis(hexadecanoic acid);octadecanoic acid
CID 170841298
[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] dodecanoate
CID 175188531
[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] decanoate
CID 175195113
[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl hexadecanoate
CID 125029371
[(3S,4S,6R)-6-[(2S,4R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl octanoate
CID 71751287
[3,4-dihydroxy-5-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl octanoate
CID 23644334
[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl] tridecanoate
CID 66639739
[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl (Z)-hexadec-9-enoate
CID 67587968
[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hexanoate
CID 164608558
sodium;(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;dodecanoate
CID 67387744
[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] tetradecaneperoxoate
CID 130296995

Frequently Asked Questions

What is the IUPAC name of [8-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]-7,9-dioxopentadecan-8-yl] heptanoate?
The IUPAC name of [8-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]-7,9-dioxopentadecan-8-yl] heptanoate (CID 21352013) is [8-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]-7,9-dioxopentadecan-8-yl] heptanoate.
What is the SMILES notation for [8-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]-7,9-dioxopentadecan-8-yl] heptanoate?
The canonical SMILES for [8-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]-7,9-dioxopentadecan-8-yl] heptanoate is CCCCCCC(=O)OC(C(=O)CCCCCC)(C(=O)CCCCCC)[C@@]1(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of [8-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]-7,9-dioxopentadecan-8-yl] heptanoate?
The InChIKey is CXAZAIZVFYXHNM-AMXPRYKQSA-N. The full InChI is InChI=1S/C33H58O14/c1-4-7-10-13-16-23(36)32(24(37)17-14-11-8-5-2,46-25(38)18-15-12-9-6-3)33(30(43)27(40)22(20-35)45-33)47-31-29(42)28(41)26(39)21(19-34)44-31/h21-22,26-31,34-35,39-43H,4-20H2,1-3H3/t21-,22-,26-,27-,28+,29-,30+,31-,33-/m1/s1.
What are the key properties of [8-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]-7,9-dioxopentadecan-8-yl] heptanoate?
[8-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]-7,9-dioxopentadecan-8-yl] heptanoate has a molecular weight of 678.81 g/mol, XLogP of 0.94, 23 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]-7,9-dioxopentadecan-8-yl] heptanoate is sourced from PubChem (CID 21352013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).