N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-amino-6-[(2R,3S,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(2-hydroxyethoxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(2-hydroxyethoxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(2-hydroxyethoxymethyl)oxan-3-yl]hexadecanamide

C40H77N3O17 — CID 10463345

IUPACN-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-amino-6-[(2R,3S,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(2-hydroxyethoxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(2-hydroxyethoxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(2-hydroxyethoxymethyl)oxan-3-yl]hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](N)[C@H](O[C@H]3[C@H](O)[C@@H](N)[C@H](O)O[C@@H]3COCCO)O[C@@H]2COCCO)O[C@H](COCCO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C40H77N3O17/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-28(47)43-31-35(51)32(48)25(22-53-19-16-44)57-40(31)60-37-27(24-55-21-18-46)58-39(30(42)34(37)50)59-36-26(23-54-20-17-45)56-38(52)29(41)33(36)49/h25-27,29-40,44-46,48-52H,2-24,41-42H2,1H3,(H,43,47)/t25-,26-,27-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39+,40+/m1/s1
InChIKeyASFOSFKNEPFRGG-YMWLIIJESA-N
MW872.06 g/mol
LogP-1.99
Rot. Bonds31

About N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-amino-6-[(2R,3S,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(2-hydroxyethoxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(2-hydroxyethoxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(2-hydroxyethoxymethyl)oxan-3-yl]hexadecanamide

N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-amino-6-[(2R,3S,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(2-hydroxyethoxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(2-hydroxyethoxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(2-hydroxyethoxymethyl)oxan-3-yl]hexadecanamide (PubChem CID 10463345) has the molecular formula C40H77N3O17 and a molecular weight of 872.06 g/mol. Its IUPAC name is N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-amino-6-[(2R,3S,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(2-hydroxyethoxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(2-hydroxyethoxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(2-hydroxyethoxymethyl)oxan-3-yl]hexadecanamide.

Molecular Properties

Compound NameN-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-amino-6-[(2R,3S,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(2-hydroxyethoxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(2-hydroxyethoxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(2-hydroxyethoxymethyl)oxan-3-yl]hexadecanamide
PubChem CID10463345
Molecular FormulaC40H77N3O17
Molecular Weight872.06 g/mol
Exact Mass871.53
IUPAC NameN-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-amino-6-[(2R,3S,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(2-hydroxyethoxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(2-hydroxyethoxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(2-hydroxyethoxymethyl)oxan-3-yl]hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](N)[C@H](O[C@H]3[C@H](O)[C@@H](N)[C@H](O)O[C@@H]3COCCO)O[C@@H]2COCCO)O[C@H](COCCO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C40H77N3O17/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-28(47)43-31-35(51)32(48)25(22-53-19-16-44)57-40(31)60-37-27(24-55-21-18-46)58-39(30(42)34(37)50)59-36-26(23-54-20-17-45)56-38(52)29(41)33(36)49/h25-27,29-40,44-46,48-52H,2-24,41-42H2,1H3,(H,43,47)/t25-,26-,27-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39+,40+/m1/s1
InChIKeyASFOSFKNEPFRGG-YMWLIIJESA-N
XLogP-1.99
TPSA316.82 Ų
H-Bond Donors11
H-Bond Acceptors19
Rotatable Bonds31
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500872.06
LogP ≤ 5-1.99
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-amino-6-[(2R,3S,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(2-hydroxyethoxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(2-hydroxyethoxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(2-hydroxyethoxymethyl)oxan-3-yl]hexadecanamide with MolForge

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Launch Full Analysis

Related Compounds

5-amino-6-[5-amino-6-[5-amino-4,6-dihydroxy-2-(2-hydroxyethoxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(2-hydroxyethoxymethyl)oxan-3-yl]oxy-2-(2-hydroxyethoxymethyl)oxane-3,4-diol;azane
CID 171324597
[2-[6-[6-[5-acetamido-6-[5-amino-4-hydroxy-2-(2-hydroxyethoxymethyl)-6-methoxyoxan-3-yl]oxy-4-hydroxy-2-(2-hydroxyethoxymethyl)oxan-3-yl]oxy-5-(dimethylamino)-4-hydroxy-2-(2-hydroxyethoxymethyl)oxan-3-yl]oxy-5-(hexadecanoylamino)-4-hydroxy-2-(2-hydroxyethoxymethyl)oxan-3-yl]oxy-5-[5-[3-amino-4-hydroxy-6-(2-hydroxyethoxymethyl)-5-methoxyoxan-2-yl]oxy-4-hydroxy-6-(2-hydroxyethoxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-hydroxy-6-(2-hydroxyethoxymethyl)oxan-3-yl]-trimethylazanium
CID 170013051
N-[(2R,4S,5R)-5-[(2S,4S,5R)-3-acetamido-5-[(2S,4R,5R)-3-amino-4-hydroxy-6-(2-hydroxyethoxymethyl)-5-methyloxan-2-yl]oxy-4-hydroxy-6-(2-hydroxyethoxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(2-hydroxyethoxymethyl)-2-methoxyoxan-3-yl]hexanamide;N-[(2R,4S,5R)-5-[(2S,4R,5R)-3-amino-4-hydroxy-6-(2-hydroxyethoxymethyl)-5-methyloxan-2-yl]oxy-4-hydroxy-6-(2-hydroxyethoxymethyl)-2-methoxyoxan-3-yl]acetamide;1-hydroxypropyl propanoate
CID 162217748
(4R)-N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(2-hydroxyethoxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(2-hydroxyethoxymethyl)oxan-3-yl]-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide
CID 101271367
[(2R,3S,5R,6R)-5-acetamido-3-[(2S,3S,5S,6R)-3-acetamido-5-[(2S,3R,5S,6R)-3-acetamido-5-[(2S,3S,5S,6R)-3-(hexadecanoylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl hydrogen sulfate
CID 153305703
[5-acetamido-3-[3-acetamido-5-[3-acetamido-5-[3-(hexadecanoylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl hydrogen sulfate
CID 58538024
(E)-N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,5R,6R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]octadec-10-enamide
CID 155646108
N-[(2S,4R,5R)-2-[(3R,4R)-5-acetamido-4-ethoxy-6-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]octadecanamide
CID 58091645
2-[[(2R,3S,4R,5R,6S)-5-amino-6-[(2R,3S,4R,5R,6R)-5-amino-2-(carboxymethoxymethyl)-4,6-dihydroxyoxan-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methoxy]acetic acid
CID 102081296
[(2R,3S,6R)-2-[(2S,4R,5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrahydroxycyclohexyl] hexadecanoate
CID 59435884
[5-acetamido-3-[3-acetamido-5-[3-acetamido-5-[3-[[(Z)-hexadec-9-enoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl hydrogen sulfate
CID 130314709
[(2S)-3-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R,5R,6R)-3-(heptadecanoylamino)-4,5-dihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-heptadecanoyloxypropyl] heptadecanoate
CID 139259029

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-amino-6-[(2R,3S,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(2-hydroxyethoxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(2-hydroxyethoxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(2-hydroxyethoxymethyl)oxan-3-yl]hexadecanamide?
The IUPAC name of N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-amino-6-[(2R,3S,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(2-hydroxyethoxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(2-hydroxyethoxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(2-hydroxyethoxymethyl)oxan-3-yl]hexadecanamide (CID 10463345) is N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-amino-6-[(2R,3S,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(2-hydroxyethoxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(2-hydroxyethoxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(2-hydroxyethoxymethyl)oxan-3-yl]hexadecanamide.
What is the SMILES notation for N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-amino-6-[(2R,3S,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(2-hydroxyethoxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(2-hydroxyethoxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(2-hydroxyethoxymethyl)oxan-3-yl]hexadecanamide?
The canonical SMILES for N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-amino-6-[(2R,3S,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(2-hydroxyethoxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(2-hydroxyethoxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(2-hydroxyethoxymethyl)oxan-3-yl]hexadecanamide is CCCCCCCCCCCCCCCC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](N)[C@H](O[C@H]3[C@H](O)[C@@H](N)[C@H](O)O[C@@H]3COCCO)O[C@@H]2COCCO)O[C@H](COCCO)[C@@H](O)[C@@H]1O.
What is the InChIKey of N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-amino-6-[(2R,3S,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(2-hydroxyethoxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(2-hydroxyethoxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(2-hydroxyethoxymethyl)oxan-3-yl]hexadecanamide?
The InChIKey is ASFOSFKNEPFRGG-YMWLIIJESA-N. The full InChI is InChI=1S/C40H77N3O17/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-28(47)43-31-35(51)32(48)25(22-53-19-16-44)57-40(31)60-37-27(24-55-21-18-46)58-39(30(42)34(37)50)59-36-26(23-54-20-17-45)56-38(52)29(41)33(36)49/h25-27,29-40,44-46,48-52H,2-24,41-42H2,1H3,(H,43,47)/t25-,26-,27-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39+,40+/m1/s1.
What are the key properties of N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-amino-6-[(2R,3S,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(2-hydroxyethoxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(2-hydroxyethoxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(2-hydroxyethoxymethyl)oxan-3-yl]hexadecanamide?
N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-amino-6-[(2R,3S,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(2-hydroxyethoxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(2-hydroxyethoxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(2-hydroxyethoxymethyl)oxan-3-yl]hexadecanamide has a molecular weight of 872.06 g/mol, XLogP of -1.99, 31 rotatable bonds, 11 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-amino-6-[(2R,3S,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(2-hydroxyethoxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(2-hydroxyethoxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(2-hydroxyethoxymethyl)oxan-3-yl]hexadecanamide is sourced from PubChem (CID 10463345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).