3-chloro-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]benzamide

C31H52ClNO9 — CID 23727125

IUPAC3-chloro-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]benzamide
SMILESCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)c1cccc(Cl)c1
InChIInChI=1S/C31H52ClNO9/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-24(35)26(36)23(33-30(40)21-15-14-16-22(32)18-21)20-41-31-29(39)28(38)27(37)25(19-34)42-31/h14-16,18,23-29,31,34-39H,2-13,17,19-20H2,1H3,(H,33,40)/t23-,24+,25+,26-,27-,28-,29+,31-/m0/s1
InChIKeyYSWYUFXELRQMQL-DVXYKWOVSA-N
MW618.21 g/mol
LogP3.07
Rot. Bonds21

About 3-chloro-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]benzamide

3-chloro-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]benzamide (PubChem CID 23727125) has the molecular formula C31H52ClNO9 and a molecular weight of 618.21 g/mol. Its IUPAC name is 3-chloro-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]benzamide
PubChem CID23727125
Molecular FormulaC31H52ClNO9
Molecular Weight618.21 g/mol
Exact Mass617.33
IUPAC Name3-chloro-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]benzamide
SMILESCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)c1cccc(Cl)c1
InChIInChI=1S/C31H52ClNO9/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-24(35)26(36)23(33-30(40)21-15-14-16-22(32)18-21)20-41-31-29(39)28(38)27(37)25(19-34)42-31/h14-16,18,23-29,31,34-39H,2-13,17,19-20H2,1H3,(H,33,40)/t23-,24+,25+,26-,27-,28-,29+,31-/m0/s1
InChIKeyYSWYUFXELRQMQL-DVXYKWOVSA-N
XLogP3.07
TPSA168.94 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.21
LogP ≤ 53.07
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]benzamide?
The IUPAC name of 3-chloro-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]benzamide (CID 23727125) is 3-chloro-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]benzamide.
What is the SMILES notation for 3-chloro-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]benzamide?
The canonical SMILES for 3-chloro-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]benzamide is CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]benzamide?
The InChIKey is YSWYUFXELRQMQL-DVXYKWOVSA-N. The full InChI is InChI=1S/C31H52ClNO9/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-24(35)26(36)23(33-30(40)21-15-14-16-22(32)18-21)20-41-31-29(39)28(38)27(37)25(19-34)42-31/h14-16,18,23-29,31,34-39H,2-13,17,19-20H2,1H3,(H,33,40)/t23-,24+,25+,26-,27-,28-,29+,31-/m0/s1.
What are the key properties of 3-chloro-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]benzamide?
3-chloro-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]benzamide has a molecular weight of 618.21 g/mol, XLogP of 3.07, 21 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]benzamide is sourced from PubChem (CID 23727125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).