17,18,19-trihydroxy-17-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentatriacontane-16,20-dione

C41H78O10 — CID 172879398

IUPAC17,18,19-trihydroxy-17-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentatriacontane-16,20-dione
SMILESCCCCCCCCCCCCCCCC(=O)C(O)C(O)C(O)(C(=O)CCCCCCCCCCCCCCC)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C41H78O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-32(43)35(45)39(49)41(50,40-38(48)37(47)36(46)33(31-42)51-40)34(44)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33,35-40,42,45-50H,3-31H2,1-2H3/t33-,35?,36-,37+,38-,39?,40+,41?/m1/s1
InChIKeyIFZDNCFVOYCNJT-NCSOPLBISA-N
MW731.06 g/mol
LogP6.38
Rot. Bonds34

About 17,18,19-trihydroxy-17-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentatriacontane-16,20-dione

17,18,19-trihydroxy-17-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentatriacontane-16,20-dione (PubChem CID 172879398) has the molecular formula C41H78O10 and a molecular weight of 731.06 g/mol. Its IUPAC name is 17,18,19-trihydroxy-17-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentatriacontane-16,20-dione.

Molecular Properties

Compound Name17,18,19-trihydroxy-17-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentatriacontane-16,20-dione
PubChem CID172879398
Molecular FormulaC41H78O10
Molecular Weight731.06 g/mol
Exact Mass730.56
IUPAC Name17,18,19-trihydroxy-17-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentatriacontane-16,20-dione
SMILESCCCCCCCCCCCCCCCC(=O)C(O)C(O)C(O)(C(=O)CCCCCCCCCCCCCCC)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C41H78O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-32(43)35(45)39(49)41(50,40-38(48)37(47)36(46)33(31-42)51-40)34(44)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33,35-40,42,45-50H,3-31H2,1-2H3/t33-,35?,36-,37+,38-,39?,40+,41?/m1/s1
InChIKeyIFZDNCFVOYCNJT-NCSOPLBISA-N
XLogP6.38
TPSA184.98 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds34
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500731.06
LogP ≤ 56.38
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 17,18,19-trihydroxy-17-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentatriacontane-16,20-dione with MolForge

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Related Compounds

4-beta-Glucosylmannose
CID 10042984
4-Galactosylxylose
CID 10267499
2,3,4,6-Tetraacetyl-beta-d-glucopyranose
CID 18646882
Glucopyranosyl-arabinonic acid
CID 21099559
4-beta-d-Galactosyl-d-glucose
CID 21967620
2-hydroxy-1-[(2S,3R,4R,5S)-3,4,5-triacetyl-3,4,5-trihydroxyoxan-2-yl]propan-1-one
CID 53931680
Tetraacetyl-beta-d-glucose
CID 54104593
(2S,4S)-1,2,4,5-tetrahydroxy-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentan-3-one
CID 54265525
2,3-dihydroxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoic acid
CID 66748198
Galactosylgluconic acid
CID 66793908
1,2,3,4,6-Pentaacetyl-alpha,beta-d-mannose
CID 67456962
2,3,4,6-Tetra-acetyl glucosyl bromide
CID 67562059

Frequently Asked Questions

What is the IUPAC name of 17,18,19-trihydroxy-17-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentatriacontane-16,20-dione?
The IUPAC name of 17,18,19-trihydroxy-17-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentatriacontane-16,20-dione (CID 172879398) is 17,18,19-trihydroxy-17-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentatriacontane-16,20-dione.
What is the SMILES notation for 17,18,19-trihydroxy-17-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentatriacontane-16,20-dione?
The canonical SMILES for 17,18,19-trihydroxy-17-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentatriacontane-16,20-dione is CCCCCCCCCCCCCCCC(=O)C(O)C(O)C(O)(C(=O)CCCCCCCCCCCCCCC)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of 17,18,19-trihydroxy-17-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentatriacontane-16,20-dione?
The InChIKey is IFZDNCFVOYCNJT-NCSOPLBISA-N. The full InChI is InChI=1S/C41H78O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-32(43)35(45)39(49)41(50,40-38(48)37(47)36(46)33(31-42)51-40)34(44)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33,35-40,42,45-50H,3-31H2,1-2H3/t33-,35?,36-,37+,38-,39?,40+,41?/m1/s1.
What are the key properties of 17,18,19-trihydroxy-17-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentatriacontane-16,20-dione?
17,18,19-trihydroxy-17-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentatriacontane-16,20-dione has a molecular weight of 731.06 g/mol, XLogP of 6.38, 34 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 17,18,19-trihydroxy-17-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentatriacontane-16,20-dione is sourced from PubChem (CID 172879398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).