N-[(2S,4R,5R)-2-[(2S,4R,5S)-2-[(2S,4R,5R)-4,5-dihydroxy-2-[(3S,4S,6R)-3-hydroxy-2,5-dimethyl-6-propoxyoxan-4-yl]oxy-6-methyloxan-3-yl]oxy-5-hydroxy-6-methyl-4-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

C36H63NO22 — CID 59491354

IUPACN-[(2S,4R,5R)-2-[(2S,4R,5S)-2-[(2S,4R,5R)-4,5-dihydroxy-2-[(3S,4S,6R)-3-hydroxy-2,5-dimethyl-6-propoxyoxan-4-yl]oxy-6-methyloxan-3-yl]oxy-5-hydroxy-6-methyl-4-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILESCCCO[C@@H]1OC(C)[C@H](O)[C@@H](O[C@@H]2OC(C)[C@H](O)C(O)C2O[C@@H]2OC(C)[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)C(O)C3O)C2O[C@@H]2OC(CO)[C@H](O)[C@H](O)C2NC(C)=O)C1C
InChIInChI=1S/C36H63NO22/c1-7-8-50-32-11(2)28(20(42)13(4)51-32)56-35-30(26(48)19(41)12(3)52-35)58-36-31(59-33-18(37-15(6)40)24(46)22(44)16(9-38)54-33)29(21(43)14(5)53-36)57-34-27(49)25(47)23(45)17(10-39)55-34/h11-14,16-36,38-39,41-49H,7-10H2,1-6H3,(H,37,40)/t11?,12?,13?,14?,16?,17-,18?,19+,20+,21+,22+,23-,24-,25?,26?,27?,28+,29-,30?,31?,32-,33+,34-,35+,36+/m1/s1
InChIKeySERZJJBLCAXALK-NAPRSTCVSA-N
MW861.88 g/mol
LogP-5.99
Rot. Bonds14

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

N-[(2S,4R,5R)-2-[(2S,4R,5S)-2-[(2S,4R,5R)-4,5-dihydroxy-2-[(3S,4S,6R)-3-hydroxy-2,5-dimethyl-6-propoxyoxan-4-yl]oxy-6-methyloxan-3-yl]oxy-5-hydroxy-6-methyl-4-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (PubChem CID 59491354) has the molecular formula C36H63NO22 and a molecular weight of 861.88 g/mol. Its IUPAC name is N-[(2S,4R,5R)-2-[(2S,4R,5S)-2-[(2S,4R,5R)-4,5-dihydroxy-2-[(3S,4S,6R)-3-hydroxy-2,5-dimethyl-6-propoxyoxan-4-yl]oxy-6-methyloxan-3-yl]oxy-5-hydroxy-6-methyl-4-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,4R,5R)-2-[(2S,4R,5S)-2-[(2S,4R,5R)-4,5-dihydroxy-2-[(3S,4S,6R)-3-hydroxy-2,5-dimethyl-6-propoxyoxan-4-yl]oxy-6-methyloxan-3-yl]oxy-5-hydroxy-6-methyl-4-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
PubChem CID59491354
Molecular FormulaC36H63NO22
Molecular Weight861.88 g/mol
Exact Mass861.38
IUPAC NameN-[(2S,4R,5R)-2-[(2S,4R,5S)-2-[(2S,4R,5R)-4,5-dihydroxy-2-[(3S,4S,6R)-3-hydroxy-2,5-dimethyl-6-propoxyoxan-4-yl]oxy-6-methyloxan-3-yl]oxy-5-hydroxy-6-methyl-4-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILESCCCO[C@@H]1OC(C)[C@H](O)[C@@H](O[C@@H]2OC(C)[C@H](O)C(O)C2O[C@@H]2OC(C)[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)C(O)C3O)C2O[C@@H]2OC(CO)[C@H](O)[C@H](O)C2NC(C)=O)C1C
InChIInChI=1S/C36H63NO22/c1-7-8-50-32-11(2)28(20(42)13(4)51-32)56-35-30(26(48)19(41)12(3)52-35)58-36-31(59-33-18(37-15(6)40)24(46)22(44)16(9-38)54-33)29(21(43)14(5)53-36)57-34-27(49)25(47)23(45)17(10-39)55-34/h11-14,16-36,38-39,41-49H,7-10H2,1-6H3,(H,37,40)/t11?,12?,13?,14?,16?,17-,18?,19+,20+,21+,22+,23-,24-,25?,26?,27?,28+,29-,30?,31?,32-,33+,34-,35+,36+/m1/s1
InChIKeySERZJJBLCAXALK-NAPRSTCVSA-N
XLogP-5.99
TPSA343.93 Ų
H-Bond Donors12
H-Bond Acceptors22
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500861.88
LogP ≤ 5-5.99
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1022

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

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Related Compounds

N-[(2S,4R,5R)-4-[(2S,4S,5S)-4-[(2S,4R,5R)-3-[(2S,4R,5S)-3-[(2S,4R,5R)-3-acetamido-5-hydroxy-4-[(2S,4S,5S)-5-hydroxy-3,6-dimethyl-4-[(2S,4R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-methyl-4-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-3,6-dimethyloxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-[(2R,4R,5S)-5-hydroxy-6-methyl-2-propoxy-4-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxyoxan-3-yl]acetamide
CID 59491086
N-[(2S,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3S,5S)-5-hydroxy-6-methyl-2-propoxy-4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxyoxan-3-yl]acetamide
CID 70841935
N-[(2S,3S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,4S,5S)-5-hydroxy-6-methyl-2-propoxy-4-[(2R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxyoxan-3-yl]acetamide
CID 70841902
[(2S,3R,4R,5R,6S)-2-[(2S,3R,4R,5S,6R)-3-acetamido-2-[(2S,3R,4R,5S,6S)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-2-propoxyoxan-3-yl]oxy-5-hydroxy-6-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] acetate
CID 42599768
N-[(2R,4R,5S)-4-[(2S,4S,5S)-4-[(2S,4S,5R)-3-[(2S,4S,5S)-3,5-dihydroxy-6-methyl-4-[(2R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-propoxyoxan-3-yl]acetamide
CID 70841983
N-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-2-[(2R,3S,4S,5R,6R)-3-hydroxy-2-(hydroxymethyl)-6-[(2S,3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 171933337
N-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-2-[(2R,3S,4S,5R,6S)-3-hydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 175735798
N-[(2S,3R,4R,5R,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-5,6-dihydroxy-2-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 91850487
N-[(2R,3R,4R,5R,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R)-5,6-dihydroxy-2-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 91849165
N-[(2R,3R,4R,5R,6R)-2-[(2R,3R,4S,5S,6R)-2-hexoxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 128963616
N-[(2R,3R,4R,5R,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 91861704
N-[(2S,3R,4R,5S,6R)-2-[(2R,3R,4R,5S,6S)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,5-dihydroxy-6-methyloxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 91853010

Frequently Asked Questions

What is the IUPAC name of N-[(2S,4R,5R)-2-[(2S,4R,5S)-2-[(2S,4R,5R)-4,5-dihydroxy-2-[(3S,4S,6R)-3-hydroxy-2,5-dimethyl-6-propoxyoxan-4-yl]oxy-6-methyloxan-3-yl]oxy-5-hydroxy-6-methyl-4-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
The IUPAC name of N-[(2S,4R,5R)-2-[(2S,4R,5S)-2-[(2S,4R,5R)-4,5-dihydroxy-2-[(3S,4S,6R)-3-hydroxy-2,5-dimethyl-6-propoxyoxan-4-yl]oxy-6-methyloxan-3-yl]oxy-5-hydroxy-6-methyl-4-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (CID 59491354) is N-[(2S,4R,5R)-2-[(2S,4R,5S)-2-[(2S,4R,5R)-4,5-dihydroxy-2-[(3S,4S,6R)-3-hydroxy-2,5-dimethyl-6-propoxyoxan-4-yl]oxy-6-methyloxan-3-yl]oxy-5-hydroxy-6-methyl-4-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.
What is the SMILES notation for N-[(2S,4R,5R)-2-[(2S,4R,5S)-2-[(2S,4R,5R)-4,5-dihydroxy-2-[(3S,4S,6R)-3-hydroxy-2,5-dimethyl-6-propoxyoxan-4-yl]oxy-6-methyloxan-3-yl]oxy-5-hydroxy-6-methyl-4-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
The canonical SMILES for N-[(2S,4R,5R)-2-[(2S,4R,5S)-2-[(2S,4R,5R)-4,5-dihydroxy-2-[(3S,4S,6R)-3-hydroxy-2,5-dimethyl-6-propoxyoxan-4-yl]oxy-6-methyloxan-3-yl]oxy-5-hydroxy-6-methyl-4-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is CCCO[C@@H]1OC(C)[C@H](O)[C@@H](O[C@@H]2OC(C)[C@H](O)C(O)C2O[C@@H]2OC(C)[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)C(O)C3O)C2O[C@@H]2OC(CO)[C@H](O)[C@H](O)C2NC(C)=O)C1C.
What is the InChIKey of N-[(2S,4R,5R)-2-[(2S,4R,5S)-2-[(2S,4R,5R)-4,5-dihydroxy-2-[(3S,4S,6R)-3-hydroxy-2,5-dimethyl-6-propoxyoxan-4-yl]oxy-6-methyloxan-3-yl]oxy-5-hydroxy-6-methyl-4-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
The InChIKey is SERZJJBLCAXALK-NAPRSTCVSA-N. The full InChI is InChI=1S/C36H63NO22/c1-7-8-50-32-11(2)28(20(42)13(4)51-32)56-35-30(26(48)19(41)12(3)52-35)58-36-31(59-33-18(37-15(6)40)24(46)22(44)16(9-38)54-33)29(21(43)14(5)53-36)57-34-27(49)25(47)23(45)17(10-39)55-34/h11-14,16-36,38-39,41-49H,7-10H2,1-6H3,(H,37,40)/t11?,12?,13?,14?,16?,17-,18?,19+,20+,21+,22+,23-,24-,25?,26?,27?,28+,29-,30?,31?,32-,33+,34-,35+,36+/m1/s1.
What are the key properties of N-[(2S,4R,5R)-2-[(2S,4R,5S)-2-[(2S,4R,5R)-4,5-dihydroxy-2-[(3S,4S,6R)-3-hydroxy-2,5-dimethyl-6-propoxyoxan-4-yl]oxy-6-methyloxan-3-yl]oxy-5-hydroxy-6-methyl-4-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
N-[(2S,4R,5R)-2-[(2S,4R,5S)-2-[(2S,4R,5R)-4,5-dihydroxy-2-[(3S,4S,6R)-3-hydroxy-2,5-dimethyl-6-propoxyoxan-4-yl]oxy-6-methyloxan-3-yl]oxy-5-hydroxy-6-methyl-4-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide has a molecular weight of 861.88 g/mol, XLogP of -5.99, 14 rotatable bonds, 12 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,4R,5R)-2-[(2S,4R,5S)-2-[(2S,4R,5R)-4,5-dihydroxy-2-[(3S,4S,6R)-3-hydroxy-2,5-dimethyl-6-propoxyoxan-4-yl]oxy-6-methyloxan-3-yl]oxy-5-hydroxy-6-methyl-4-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is sourced from PubChem (CID 59491354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).