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]-2-methylbenzenesulfonamide

C31H55NO10S — CID 44579576

IUPACN-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-2-methylbenzenesulfonamide
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)NS(=O)(=O)c1ccccc1C
InChIInChI=1S/C31H55NO10S/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-24(34)27(35)23(32-43(39,40)26-19-16-15-17-22(26)2)21-41-31-30(38)29(37)28(36)25(20-33)42-31/h15-17,19,23-25,27-38H,3-14,18,20-21H2,1-2H3/t23-,24+,25+,27-,28-,29-,30+,31-/m0/s1
InChIKeyGNPSYXZBWCIDKA-DKVVEDMTSA-N
MW633.85 g/mol
LogP2.27
Rot. Bonds22

About 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]-2-methylbenzenesulfonamide

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]-2-methylbenzenesulfonamide (PubChem CID 44579576) has the molecular formula C31H55NO10S and a molecular weight of 633.85 g/mol. Its IUPAC name is 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]-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-2-methylbenzenesulfonamide
PubChem CID44579576
Molecular FormulaC31H55NO10S
Molecular Weight633.85 g/mol
Exact Mass633.35
IUPAC NameN-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-2-methylbenzenesulfonamide
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)NS(=O)(=O)c1ccccc1C
InChIInChI=1S/C31H55NO10S/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-24(34)27(35)23(32-43(39,40)26-19-16-15-17-22(26)2)21-41-31-30(38)29(37)28(36)25(20-33)42-31/h15-17,19,23-25,27-38H,3-14,18,20-21H2,1-2H3/t23-,24+,25+,27-,28-,29-,30+,31-/m0/s1
InChIKeyGNPSYXZBWCIDKA-DKVVEDMTSA-N
XLogP2.27
TPSA186.01 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.85
LogP ≤ 52.27
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

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 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]-2-methylbenzenesulfonamide?
The IUPAC name of 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]-2-methylbenzenesulfonamide (CID 44579576) is 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]-2-methylbenzenesulfonamide.
What is the SMILES notation for 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]-2-methylbenzenesulfonamide?
The canonical SMILES for 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]-2-methylbenzenesulfonamide 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)NS(=O)(=O)c1ccccc1C.
What is the InChIKey of 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]-2-methylbenzenesulfonamide?
The InChIKey is GNPSYXZBWCIDKA-DKVVEDMTSA-N. The full InChI is InChI=1S/C31H55NO10S/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-24(34)27(35)23(32-43(39,40)26-19-16-15-17-22(26)2)21-41-31-30(38)29(37)28(36)25(20-33)42-31/h15-17,19,23-25,27-38H,3-14,18,20-21H2,1-2H3/t23-,24+,25+,27-,28-,29-,30+,31-/m0/s1.
What are the key properties of 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]-2-methylbenzenesulfonamide?
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]-2-methylbenzenesulfonamide has a molecular weight of 633.85 g/mol, XLogP of 2.27, 22 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-2-methylbenzenesulfonamide is sourced from PubChem (CID 44579576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).