N-[(2S,3S,4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(3S)-4-hexadecoxy-3-methoxybutyl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

C35H71NO7Si — CID 11215908

IUPACN-[(2S,3S,4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(3S)-4-hexadecoxy-3-methoxybutyl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILESCCCCCCCCCCCCCCCCOC[C@H](CC[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1NC(C)=O)OC
InChIInChI=1S/C35H71NO7Si/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-41-27-29(40-6)23-24-30-32(36-28(2)38)34(33(39)31(26-37)42-30)43-44(7,8)35(3,4)5/h29-34,37,39H,9-27H2,1-8H3,(H,36,38)/t29-,30-,31+,32-,33+,34+/m0/s1
InChIKeyKYMDCUJTEHVSMC-BAKHARCTSA-N
MW646.04 g/mol
LogP7.30
Rot. Bonds25

About N-[(2S,3S,4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(3S)-4-hexadecoxy-3-methoxybutyl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

N-[(2S,3S,4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(3S)-4-hexadecoxy-3-methoxybutyl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (PubChem CID 11215908) has the molecular formula C35H71NO7Si and a molecular weight of 646.04 g/mol. Its IUPAC name is N-[(2S,3S,4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(3S)-4-hexadecoxy-3-methoxybutyl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3S,4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(3S)-4-hexadecoxy-3-methoxybutyl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
PubChem CID11215908
Molecular FormulaC35H71NO7Si
Molecular Weight646.04 g/mol
Exact Mass645.50
IUPAC NameN-[(2S,3S,4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(3S)-4-hexadecoxy-3-methoxybutyl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILESCCCCCCCCCCCCCCCCOC[C@H](CC[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1NC(C)=O)OC
InChIInChI=1S/C35H71NO7Si/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-41-27-29(40-6)23-24-30-32(36-28(2)38)34(33(39)31(26-37)42-30)43-44(7,8)35(3,4)5/h29-34,37,39H,9-27H2,1-8H3,(H,36,38)/t29-,30-,31+,32-,33+,34+/m0/s1
InChIKeyKYMDCUJTEHVSMC-BAKHARCTSA-N
XLogP7.30
TPSA106.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds25
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.04
LogP ≤ 57.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(2R,3R,4R,5S,6R)-2-[(2S)-3-hexadecoxy-2-methoxypropoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 10768639
N-[(2S,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(hydroxymethyl)oxolan-3-yl]acetamide
CID 71166971
(2R,3S,4R,5R,6S)-5-azido-6-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-4-[(3R)-3-methoxydecoxy]oxan-3-ol
CID 59343128
[5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-propyloxan-4-yl] 2-sulfanylacetate
CID 58183812
N-[(2S,3R,4S,5R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(hydroxymethyl)oxolan-3-yl]acetamide
CID 23636276
N-[(2R,3S,4S,5R,6S)-5-hydroxy-6-(hydroxymethyl)-2-octoxy-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 124914572
(2S,3R,5R)-2-(3-hexadecoxy-2-methoxypropoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71241838
N-[4,5-dihydroxy-6-(hydroxymethyl)-2-octadecoxyoxan-3-yl]acetamide
CID 22465082
N-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-octoxyoxan-3-yl]acetamide
CID 125463198
N-[(2R,3S,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-pentoxyoxan-3-yl]acetamide
CID 7155080
[(1R,2R,3S,4R,5R,6R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrahydroxycyclohexyl] [(2R)-2,3-dioctadecoxypropyl] hydrogen phosphate
CID 102303661
N-[(2R,3R,4R,5S,6R)-2-[2-[2-[(4R)-4,5-dihexadecoxypentoxy]ethoxy]ethoxy]-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide
CID 100982964

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(3S)-4-hexadecoxy-3-methoxybutyl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
The IUPAC name of N-[(2S,3S,4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(3S)-4-hexadecoxy-3-methoxybutyl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (CID 11215908) is N-[(2S,3S,4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(3S)-4-hexadecoxy-3-methoxybutyl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.
What is the SMILES notation for N-[(2S,3S,4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(3S)-4-hexadecoxy-3-methoxybutyl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
The canonical SMILES for N-[(2S,3S,4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(3S)-4-hexadecoxy-3-methoxybutyl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is CCCCCCCCCCCCCCCCOC[C@H](CC[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1NC(C)=O)OC.
What is the InChIKey of N-[(2S,3S,4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(3S)-4-hexadecoxy-3-methoxybutyl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
The InChIKey is KYMDCUJTEHVSMC-BAKHARCTSA-N. The full InChI is InChI=1S/C35H71NO7Si/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-41-27-29(40-6)23-24-30-32(36-28(2)38)34(33(39)31(26-37)42-30)43-44(7,8)35(3,4)5/h29-34,37,39H,9-27H2,1-8H3,(H,36,38)/t29-,30-,31+,32-,33+,34+/m0/s1.
What are the key properties of N-[(2S,3S,4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(3S)-4-hexadecoxy-3-methoxybutyl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
N-[(2S,3S,4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(3S)-4-hexadecoxy-3-methoxybutyl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide has a molecular weight of 646.04 g/mol, XLogP of 7.30, 25 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S,4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(3S)-4-hexadecoxy-3-methoxybutyl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is sourced from PubChem (CID 11215908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).