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]-4-phenylbenzenesulfonamide

C36H57NO10S — CID 44579575

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]-4-phenylbenzenesulfonamide
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)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C36H57NO10S/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-30(39)32(40)29(25-46-36-35(43)34(42)33(41)31(24-38)47-36)37-48(44,45)28-22-20-27(21-23-28)26-17-14-13-15-18-26/h13-15,17-18,20-23,29-43H,2-12,16,19,24-25H2,1H3/t29-,30+,31+,32-,33-,34-,35+,36-/m0/s1
InChIKeyMQLOMZTUBOUUBV-VYCAMKLHSA-N
MW695.92 g/mol
LogP3.63
Rot. Bonds23

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]-4-phenylbenzenesulfonamide

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]-4-phenylbenzenesulfonamide (PubChem CID 44579575) has the molecular formula C36H57NO10S and a molecular weight of 695.92 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]-4-phenylbenzenesulfonamide.

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]-4-phenylbenzenesulfonamide
PubChem CID44579575
Molecular FormulaC36H57NO10S
Molecular Weight695.92 g/mol
Exact Mass695.37
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]-4-phenylbenzenesulfonamide
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)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C36H57NO10S/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-30(39)32(40)29(25-46-36-35(43)34(42)33(41)31(24-38)47-36)37-48(44,45)28-22-20-27(21-23-28)26-17-14-13-15-18-26/h13-15,17-18,20-23,29-43H,2-12,16,19,24-25H2,1H3/t29-,30+,31+,32-,33-,34-,35+,36-/m0/s1
InChIKeyMQLOMZTUBOUUBV-VYCAMKLHSA-N
XLogP3.63
TPSA186.01 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.92
LogP ≤ 53.63
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]-4-phenylbenzenesulfonamide?
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]-4-phenylbenzenesulfonamide (CID 44579575) 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]-4-phenylbenzenesulfonamide.
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]-4-phenylbenzenesulfonamide?
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]-4-phenylbenzenesulfonamide 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)c1ccc(-c2ccccc2)cc1.
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]-4-phenylbenzenesulfonamide?
The InChIKey is MQLOMZTUBOUUBV-VYCAMKLHSA-N. The full InChI is InChI=1S/C36H57NO10S/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-30(39)32(40)29(25-46-36-35(43)34(42)33(41)31(24-38)47-36)37-48(44,45)28-22-20-27(21-23-28)26-17-14-13-15-18-26/h13-15,17-18,20-23,29-43H,2-12,16,19,24-25H2,1H3/t29-,30+,31+,32-,33-,34-,35+,36-/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]-4-phenylbenzenesulfonamide?
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]-4-phenylbenzenesulfonamide has a molecular weight of 695.92 g/mol, XLogP of 3.63, 23 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]-4-phenylbenzenesulfonamide is sourced from PubChem (CID 44579575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).