[4-[10-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxydecoxymethyl]phenyl]-phenylmethanone

C36H52O13 — CID 86280004

IUPAC[4-[10-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxydecoxymethyl]phenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccc(COCCCCCCCCCCO[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C36H52O13/c37-20-26-29(40)30(41)32(43)36(47-26)49-34-27(21-38)48-35(33(44)31(34)42)46-19-11-6-4-2-1-3-5-10-18-45-22-23-14-16-25(17-15-23)28(39)24-12-8-7-9-13-24/h7-9,12-17,26-27,29-38,40-44H,1-6,10-11,18-22H2/t26-,27-,29-,30+,31-,32-,33-,34-,35-,36-/m1/s1
InChIKeyPORMFXHDQMBOBG-QHBCEYKESA-N
MW692.80 g/mol
LogP1.20
Rot. Bonds20

About [4-[10-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxydecoxymethyl]phenyl]-phenylmethanone

[4-[10-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxydecoxymethyl]phenyl]-phenylmethanone (PubChem CID 86280004) has the molecular formula C36H52O13 and a molecular weight of 692.80 g/mol. Its IUPAC name is [4-[10-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxydecoxymethyl]phenyl]-phenylmethanone.

Molecular Properties

Compound Name[4-[10-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxydecoxymethyl]phenyl]-phenylmethanone
PubChem CID86280004
Molecular FormulaC36H52O13
Molecular Weight692.80 g/mol
Exact Mass692.34
IUPAC Name[4-[10-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxydecoxymethyl]phenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccc(COCCCCCCCCCCO[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C36H52O13/c37-20-26-29(40)30(41)32(43)36(47-26)49-34-27(21-38)48-35(33(44)31(34)42)46-19-11-6-4-2-1-3-5-10-18-45-22-23-14-16-25(17-15-23)28(39)24-12-8-7-9-13-24/h7-9,12-17,26-27,29-38,40-44H,1-6,10-11,18-22H2/t26-,27-,29-,30+,31-,32-,33-,34-,35-,36-/m1/s1
InChIKeyPORMFXHDQMBOBG-QHBCEYKESA-N
XLogP1.20
TPSA204.83 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500692.80
LogP ≤ 51.20
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [4-[10-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxydecoxymethyl]phenyl]-phenylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[10-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxydecoxymethyl]phenyl]-phenylmethanone?
The IUPAC name of [4-[10-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxydecoxymethyl]phenyl]-phenylmethanone (CID 86280004) is [4-[10-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxydecoxymethyl]phenyl]-phenylmethanone.
What is the SMILES notation for [4-[10-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxydecoxymethyl]phenyl]-phenylmethanone?
The canonical SMILES for [4-[10-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxydecoxymethyl]phenyl]-phenylmethanone is O=C(c1ccccc1)c1ccc(COCCCCCCCCCCO[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)cc1.
What is the InChIKey of [4-[10-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxydecoxymethyl]phenyl]-phenylmethanone?
The InChIKey is PORMFXHDQMBOBG-QHBCEYKESA-N. The full InChI is InChI=1S/C36H52O13/c37-20-26-29(40)30(41)32(43)36(47-26)49-34-27(21-38)48-35(33(44)31(34)42)46-19-11-6-4-2-1-3-5-10-18-45-22-23-14-16-25(17-15-23)28(39)24-12-8-7-9-13-24/h7-9,12-17,26-27,29-38,40-44H,1-6,10-11,18-22H2/t26-,27-,29-,30+,31-,32-,33-,34-,35-,36-/m1/s1.
What are the key properties of [4-[10-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxydecoxymethyl]phenyl]-phenylmethanone?
[4-[10-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxydecoxymethyl]phenyl]-phenylmethanone has a molecular weight of 692.80 g/mol, XLogP of 1.20, 20 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[10-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxydecoxymethyl]phenyl]-phenylmethanone is sourced from PubChem (CID 86280004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).