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]-12-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoylamino]dodecanamide

C48H84N6O13 — CID 10605908

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]-12-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoylamino]dodecanamide
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)CCCCCCCCCCCNC(=O)CCCCCNc1ccc([N+](=O)[O-])c2nonc12
InChIInChI=1S/C48H84N6O13/c1-2-3-4-5-6-7-8-9-11-14-17-21-26-38(56)44(59)36(34-65-48-47(62)46(61)45(60)39(33-55)66-48)51-41(58)28-22-18-15-12-10-13-16-19-24-32-50-40(57)27-23-20-25-31-49-35-29-30-37(54(63)64)43-42(35)52-67-53-43/h29-30,36,38-39,44-49,55-56,59-62H,2-28,31-34H2,1H3,(H,50,57)(H,51,58)/t36-,38+,39+,44-,45-,46-,47+,48-/m0/s1
InChIKeyQPNJXVGQYHTGID-CZYHDSMUSA-N
MW953.23 g/mol
LogP6.23
Rot. Bonds40

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]-12-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoylamino]dodecanamide

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]-12-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoylamino]dodecanamide (PubChem CID 10605908) has the molecular formula C48H84N6O13 and a molecular weight of 953.23 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]-12-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoylamino]dodecanamide.

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]-12-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoylamino]dodecanamide
PubChem CID10605908
Molecular FormulaC48H84N6O13
Molecular Weight953.23 g/mol
Exact Mass952.61
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]-12-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoylamino]dodecanamide
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)CCCCCCCCCCCNC(=O)CCCCCNc1ccc([N+](=O)[O-])c2nonc12
InChIInChI=1S/C48H84N6O13/c1-2-3-4-5-6-7-8-9-11-14-17-21-26-38(56)44(59)36(34-65-48-47(62)46(61)45(60)39(33-55)66-48)51-41(58)28-22-18-15-12-10-13-16-19-24-32-50-40(57)27-23-20-25-31-49-35-29-30-37(54(63)64)43-42(35)52-67-53-43/h29-30,36,38-39,44-49,55-56,59-62H,2-28,31-34H2,1H3,(H,50,57)(H,51,58)/t36-,38+,39+,44-,45-,46-,47+,48-/m0/s1
InChIKeyQPNJXVGQYHTGID-CZYHDSMUSA-N
XLogP6.23
TPSA292.13 Ų
H-Bond Donors9
H-Bond Acceptors16
Rotatable Bonds40
Heavy Atoms67
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500953.23
LogP ≤ 56.23
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 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]-12-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoylamino]dodecanamide with MolForge

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Related Compounds

N-[9-[[3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-9-oxononyl]decanamide
CID 137439848
N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]-12-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]dodecanamide
CID 71311688
8-[diheptyl(methyl)silyl]-N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]octanamide
CID 170682806
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
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

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]-12-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoylamino]dodecanamide?
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]-12-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoylamino]dodecanamide (CID 10605908) 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]-12-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoylamino]dodecanamide.
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]-12-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoylamino]dodecanamide?
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]-12-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoylamino]dodecanamide 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)CCCCCCCCCCCNC(=O)CCCCCNc1ccc([N+](=O)[O-])c2nonc12.
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]-12-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoylamino]dodecanamide?
The InChIKey is QPNJXVGQYHTGID-CZYHDSMUSA-N. The full InChI is InChI=1S/C48H84N6O13/c1-2-3-4-5-6-7-8-9-11-14-17-21-26-38(56)44(59)36(34-65-48-47(62)46(61)45(60)39(33-55)66-48)51-41(58)28-22-18-15-12-10-13-16-19-24-32-50-40(57)27-23-20-25-31-49-35-29-30-37(54(63)64)43-42(35)52-67-53-43/h29-30,36,38-39,44-49,55-56,59-62H,2-28,31-34H2,1H3,(H,50,57)(H,51,58)/t36-,38+,39+,44-,45-,46-,47+,48-/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]-12-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoylamino]dodecanamide?
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]-12-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoylamino]dodecanamide has a molecular weight of 953.23 g/mol, XLogP of 6.23, 40 rotatable bonds, 9 hydrogen bond donors, and 16 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]-12-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoylamino]dodecanamide is sourced from PubChem (CID 10605908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).