N-[(2S,3S,4R)-1-[6-(acetamidomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxytridecan-2-yl]undecanamide

C32H62N2O9 — CID 164706149

IUPACN-[(2S,3S,4R)-1-[6-(acetamidomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxytridecan-2-yl]undecanamide
SMILESCCCCCCCCCCC(=O)N[C@@H](COC1OC(CNC(C)=O)C(O)C(O)C1O)[C@H](O)[C@H](O)CCCCCCCCC
InChIInChI=1S/C32H62N2O9/c1-4-6-8-10-12-14-16-18-20-27(37)34-24(28(38)25(36)19-17-15-13-11-9-7-5-2)22-42-32-31(41)30(40)29(39)26(43-32)21-33-23(3)35/h24-26,28-32,36,38-41H,4-22H2,1-3H3,(H,33,35)(H,34,37)/t24-,25+,26?,28-,29?,30?,31?,32?/m0/s1
InChIKeyOTZPEOJCRVXJAQ-FQJHIVMCSA-N
MW618.85 g/mol
LogP2.82
Rot. Bonds25

About N-[(2S,3S,4R)-1-[6-(acetamidomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxytridecan-2-yl]undecanamide

N-[(2S,3S,4R)-1-[6-(acetamidomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxytridecan-2-yl]undecanamide (PubChem CID 164706149) has the molecular formula C32H62N2O9 and a molecular weight of 618.85 g/mol. Its IUPAC name is N-[(2S,3S,4R)-1-[6-(acetamidomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxytridecan-2-yl]undecanamide.

Molecular Properties

Compound NameN-[(2S,3S,4R)-1-[6-(acetamidomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxytridecan-2-yl]undecanamide
PubChem CID164706149
Molecular FormulaC32H62N2O9
Molecular Weight618.85 g/mol
Exact Mass618.45
IUPAC NameN-[(2S,3S,4R)-1-[6-(acetamidomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxytridecan-2-yl]undecanamide
SMILESCCCCCCCCCCC(=O)N[C@@H](COC1OC(CNC(C)=O)C(O)C(O)C1O)[C@H](O)[C@H](O)CCCCCCCCC
InChIInChI=1S/C32H62N2O9/c1-4-6-8-10-12-14-16-18-20-27(37)34-24(28(38)25(36)19-17-15-13-11-9-7-5-2)22-42-32-31(41)30(40)29(39)26(43-32)21-33-23(3)35/h24-26,28-32,36,38-41H,4-22H2,1-3H3,(H,33,35)(H,34,37)/t24-,25+,26?,28-,29?,30?,31?,32?/m0/s1
InChIKeyOTZPEOJCRVXJAQ-FQJHIVMCSA-N
XLogP2.82
TPSA177.81 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds25
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.85
LogP ≤ 52.82
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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Related Compounds

N-[(2S)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadecan-2-yl]hexacosanamide
CID 67653475
N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonan-2-yl]tetracosanamide
CID 74391743
N-[3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]octadecanamide
CID 175230606
N-[(2R,3R)-3,4-dihydroxy-1-[(2R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonan-2-yl]hexacosanamide
CID 174029271
N-[(3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]hexacosanamide
CID 90977498
N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]heptanamide
CID 59426749
N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]tetracosanamide
CID 72982355
N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecan-2-yl]tetradecanamide
CID 56629213
N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecan-2-yl]hexacosanamide
CID 164796599
N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadecan-2-yl]hexacosanamide
CID 56615789
N-[(2R,3S,4S)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]hexacosanamide
CID 58619337
N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]pentacosanamide
CID 58609659

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,4R)-1-[6-(acetamidomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxytridecan-2-yl]undecanamide?
The IUPAC name of N-[(2S,3S,4R)-1-[6-(acetamidomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxytridecan-2-yl]undecanamide (CID 164706149) is N-[(2S,3S,4R)-1-[6-(acetamidomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxytridecan-2-yl]undecanamide.
What is the SMILES notation for N-[(2S,3S,4R)-1-[6-(acetamidomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxytridecan-2-yl]undecanamide?
The canonical SMILES for N-[(2S,3S,4R)-1-[6-(acetamidomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxytridecan-2-yl]undecanamide is CCCCCCCCCCC(=O)N[C@@H](COC1OC(CNC(C)=O)C(O)C(O)C1O)[C@H](O)[C@H](O)CCCCCCCCC.
What is the InChIKey of N-[(2S,3S,4R)-1-[6-(acetamidomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxytridecan-2-yl]undecanamide?
The InChIKey is OTZPEOJCRVXJAQ-FQJHIVMCSA-N. The full InChI is InChI=1S/C32H62N2O9/c1-4-6-8-10-12-14-16-18-20-27(37)34-24(28(38)25(36)19-17-15-13-11-9-7-5-2)22-42-32-31(41)30(40)29(39)26(43-32)21-33-23(3)35/h24-26,28-32,36,38-41H,4-22H2,1-3H3,(H,33,35)(H,34,37)/t24-,25+,26?,28-,29?,30?,31?,32?/m0/s1.
What are the key properties of N-[(2S,3S,4R)-1-[6-(acetamidomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxytridecan-2-yl]undecanamide?
N-[(2S,3S,4R)-1-[6-(acetamidomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxytridecan-2-yl]undecanamide has a molecular weight of 618.85 g/mol, XLogP of 2.82, 25 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S,4R)-1-[6-(acetamidomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxytridecan-2-yl]undecanamide is sourced from PubChem (CID 164706149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).