N-[(2S,3R,4R,5R,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-2-(hydroxymethyl)-6-(2-tetradecylhexadecoxy)-4-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

C52H98N2O15 — CID 70693455

IUPACN-[(2S,3R,4R,5R,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-2-(hydroxymethyl)-6-(2-tetradecylhexadecoxy)-4-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILESCCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O[C@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)C1NC(C)=O
InChIInChI=1S/C52H98N2O15/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-38(31-29-27-25-23-21-19-17-15-13-11-9-7-2)34-64-50-42(54-37(5)58)49(69-52-47(63)46(62)43(59)35(3)65-52)48(40(33-56)67-50)68-51-41(53-36(4)57)45(61)44(60)39(32-55)66-51/h35,38-52,55-56,59-63H,6-34H2,1-5H3,(H,53,57)(H,54,58)/t35-,39+,40+,41+,42?,43+,44-,45+,46+,47-,48+,49+,50+,51-,52+/m0/s1
InChIKeyCEVKQSWVPUJKOK-QLSWUBDNSA-N
MW991.35 g/mol
LogP5.57
Rot. Bonds37

About N-[(2S,3R,4R,5R,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-2-(hydroxymethyl)-6-(2-tetradecylhexadecoxy)-4-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

N-[(2S,3R,4R,5R,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-2-(hydroxymethyl)-6-(2-tetradecylhexadecoxy)-4-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (PubChem CID 70693455) has the molecular formula C52H98N2O15 and a molecular weight of 991.35 g/mol. Its IUPAC name is N-[(2S,3R,4R,5R,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-2-(hydroxymethyl)-6-(2-tetradecylhexadecoxy)-4-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3R,4R,5R,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-2-(hydroxymethyl)-6-(2-tetradecylhexadecoxy)-4-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
PubChem CID70693455
Molecular FormulaC52H98N2O15
Molecular Weight991.35 g/mol
Exact Mass990.70
IUPAC NameN-[(2S,3R,4R,5R,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-2-(hydroxymethyl)-6-(2-tetradecylhexadecoxy)-4-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILESCCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O[C@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)C1NC(C)=O
InChIInChI=1S/C52H98N2O15/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-38(31-29-27-25-23-21-19-17-15-13-11-9-7-2)34-64-50-42(54-37(5)58)49(69-52-47(63)46(62)43(59)35(3)65-52)48(40(33-56)67-50)68-51-41(53-36(4)57)45(61)44(60)39(32-55)66-51/h35,38-52,55-56,59-63H,6-34H2,1-5H3,(H,53,57)(H,54,58)/t35-,39+,40+,41+,42?,43+,44-,45+,46+,47-,48+,49+,50+,51-,52+/m0/s1
InChIKeyCEVKQSWVPUJKOK-QLSWUBDNSA-N
XLogP5.57
TPSA255.19 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds37
Heavy Atoms69
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500991.35
LogP ≤ 55.57
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze N-[(2S,3R,4R,5R,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-2-(hydroxymethyl)-6-(2-tetradecylhexadecoxy)-4-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,4R,5R,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-2-(hydroxymethyl)-6-(2-tetradecylhexadecoxy)-4-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
The IUPAC name of N-[(2S,3R,4R,5R,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-2-(hydroxymethyl)-6-(2-tetradecylhexadecoxy)-4-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (CID 70693455) is N-[(2S,3R,4R,5R,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-2-(hydroxymethyl)-6-(2-tetradecylhexadecoxy)-4-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.
What is the SMILES notation for N-[(2S,3R,4R,5R,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-2-(hydroxymethyl)-6-(2-tetradecylhexadecoxy)-4-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
The canonical SMILES for N-[(2S,3R,4R,5R,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-2-(hydroxymethyl)-6-(2-tetradecylhexadecoxy)-4-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O[C@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)C1NC(C)=O.
What is the InChIKey of N-[(2S,3R,4R,5R,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-2-(hydroxymethyl)-6-(2-tetradecylhexadecoxy)-4-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
The InChIKey is CEVKQSWVPUJKOK-QLSWUBDNSA-N. The full InChI is InChI=1S/C52H98N2O15/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-38(31-29-27-25-23-21-19-17-15-13-11-9-7-2)34-64-50-42(54-37(5)58)49(69-52-47(63)46(62)43(59)35(3)65-52)48(40(33-56)67-50)68-51-41(53-36(4)57)45(61)44(60)39(32-55)66-51/h35,38-52,55-56,59-63H,6-34H2,1-5H3,(H,53,57)(H,54,58)/t35-,39+,40+,41+,42?,43+,44-,45+,46+,47-,48+,49+,50+,51-,52+/m0/s1.
What are the key properties of N-[(2S,3R,4R,5R,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-2-(hydroxymethyl)-6-(2-tetradecylhexadecoxy)-4-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
N-[(2S,3R,4R,5R,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-2-(hydroxymethyl)-6-(2-tetradecylhexadecoxy)-4-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide has a molecular weight of 991.35 g/mol, XLogP of 5.57, 37 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R,4R,5R,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-2-(hydroxymethyl)-6-(2-tetradecylhexadecoxy)-4-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is sourced from PubChem (CID 70693455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).