[(2R,4S,5S)-3-acetamido-5-[[(2R,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-2-[[(3S,4S,6R)-5-acetamido-6-hydroxy-2-(hydroxymethyl)-4-methoxyoxan-3-yl]methoxymethyl]-6-(hydroxymethyl)oxan-4-yl] hypochlorite

C29H50ClN3O16 — CID 139770299

IUPAC[(2R,4S,5S)-3-acetamido-5-[[(2R,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-2-[[(3S,4S,6R)-5-acetamido-6-hydroxy-2-(hydroxymethyl)-4-methoxyoxan-3-yl]methoxymethyl]-6-(hydroxymethyl)oxan-4-yl] hypochlorite
SMILESCO[C@@H]1C(NC(C)=O)[C@H](O)OC(CO)[C@H]1COC[C@@H]1OC(CO)[C@H](COC[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2NC(C)=O)[C@H](OCl)C1NC(C)=O
InChIInChI=1S/C29H50ClN3O16/c1-12(37)31-22-20(47-19(7-36)25(40)26(22)41)10-45-9-16-17(5-34)46-21(23(28(16)49-30)32-13(2)38)11-44-8-15-18(6-35)48-29(42)24(27(15)43-4)33-14(3)39/h15-29,34-36,40-42H,5-11H2,1-4H3,(H,31,37)(H,32,38)(H,33,39)/t15-,16+,17?,18?,19?,20+,21+,22?,23?,24?,25-,26-,27+,28+,29-/m1/s1
InChIKeyFDDAIFZVMCTESZ-PHSVFBDESA-N
MW732.18 g/mol
LogP-4.73
Rot. Bonds16

About [(2R,4S,5S)-3-acetamido-5-[[(2R,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-2-[[(3S,4S,6R)-5-acetamido-6-hydroxy-2-(hydroxymethyl)-4-methoxyoxan-3-yl]methoxymethyl]-6-(hydroxymethyl)oxan-4-yl] hypochlorite

[(2R,4S,5S)-3-acetamido-5-[[(2R,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-2-[[(3S,4S,6R)-5-acetamido-6-hydroxy-2-(hydroxymethyl)-4-methoxyoxan-3-yl]methoxymethyl]-6-(hydroxymethyl)oxan-4-yl] hypochlorite (PubChem CID 139770299) has the molecular formula C29H50ClN3O16 and a molecular weight of 732.18 g/mol. Its IUPAC name is [(2R,4S,5S)-3-acetamido-5-[[(2R,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-2-[[(3S,4S,6R)-5-acetamido-6-hydroxy-2-(hydroxymethyl)-4-methoxyoxan-3-yl]methoxymethyl]-6-(hydroxymethyl)oxan-4-yl] hypochlorite.

Molecular Properties

Compound Name[(2R,4S,5S)-3-acetamido-5-[[(2R,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-2-[[(3S,4S,6R)-5-acetamido-6-hydroxy-2-(hydroxymethyl)-4-methoxyoxan-3-yl]methoxymethyl]-6-(hydroxymethyl)oxan-4-yl] hypochlorite
PubChem CID139770299
Molecular FormulaC29H50ClN3O16
Molecular Weight732.18 g/mol
Exact Mass731.29
IUPAC Name[(2R,4S,5S)-3-acetamido-5-[[(2R,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-2-[[(3S,4S,6R)-5-acetamido-6-hydroxy-2-(hydroxymethyl)-4-methoxyoxan-3-yl]methoxymethyl]-6-(hydroxymethyl)oxan-4-yl] hypochlorite
SMILESCO[C@@H]1C(NC(C)=O)[C@H](O)OC(CO)[C@H]1COC[C@@H]1OC(CO)[C@H](COC[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2NC(C)=O)[C@H](OCl)C1NC(C)=O
InChIInChI=1S/C29H50ClN3O16/c1-12(37)31-22-20(47-19(7-36)25(40)26(22)41)10-45-9-16-17(5-34)46-21(23(28(16)49-30)32-13(2)38)11-44-8-15-18(6-35)48-29(42)24(27(15)43-4)33-14(3)39/h15-29,34-36,40-42H,5-11H2,1-4H3,(H,31,37)(H,32,38)(H,33,39)/t15-,16+,17?,18?,19?,20+,21+,22?,23?,24?,25-,26-,27+,28+,29-/m1/s1
InChIKeyFDDAIFZVMCTESZ-PHSVFBDESA-N
XLogP-4.73
TPSA273.29 Ų
H-Bond Donors9
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500732.18
LogP ≤ 5-4.73
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1016

Analyze [(2R,4S,5S)-3-acetamido-5-[[(2R,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-2-[[(3S,4S,6R)-5-acetamido-6-hydroxy-2-(hydroxymethyl)-4-methoxyoxan-3-yl]methoxymethyl]-6-(hydroxymethyl)oxan-4-yl] hypochlorite with MolForge

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Related Compounds

N-[(3R)-2,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-3-yl]acetamide
CID 174192360
acetic acid;N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 158802071
N-[(2R,3S,4S,5R,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 11861101
N-[(2S,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 11869611
N-[(4R,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 58718646
N-[(3S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 16757753
N-[(2S,3R,4R,5S,6R)-2,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-3-yl]acetamide
CID 23380361
N-[(2R,5R)-4,5-dihydroxy-2,6-bis(hydroxymethyl)oxan-3-yl]acetamide
CID 70799397
phosphoric acid;N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 135349447
N-[2-ethyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 20760803
N-[(3R,4R,5R,6R)-2-ethyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 138493410
molecular hydrogen;N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 158718880

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5S)-3-acetamido-5-[[(2R,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-2-[[(3S,4S,6R)-5-acetamido-6-hydroxy-2-(hydroxymethyl)-4-methoxyoxan-3-yl]methoxymethyl]-6-(hydroxymethyl)oxan-4-yl] hypochlorite?
The IUPAC name of [(2R,4S,5S)-3-acetamido-5-[[(2R,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-2-[[(3S,4S,6R)-5-acetamido-6-hydroxy-2-(hydroxymethyl)-4-methoxyoxan-3-yl]methoxymethyl]-6-(hydroxymethyl)oxan-4-yl] hypochlorite (CID 139770299) is [(2R,4S,5S)-3-acetamido-5-[[(2R,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-2-[[(3S,4S,6R)-5-acetamido-6-hydroxy-2-(hydroxymethyl)-4-methoxyoxan-3-yl]methoxymethyl]-6-(hydroxymethyl)oxan-4-yl] hypochlorite.
What is the SMILES notation for [(2R,4S,5S)-3-acetamido-5-[[(2R,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-2-[[(3S,4S,6R)-5-acetamido-6-hydroxy-2-(hydroxymethyl)-4-methoxyoxan-3-yl]methoxymethyl]-6-(hydroxymethyl)oxan-4-yl] hypochlorite?
The canonical SMILES for [(2R,4S,5S)-3-acetamido-5-[[(2R,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-2-[[(3S,4S,6R)-5-acetamido-6-hydroxy-2-(hydroxymethyl)-4-methoxyoxan-3-yl]methoxymethyl]-6-(hydroxymethyl)oxan-4-yl] hypochlorite is CO[C@@H]1C(NC(C)=O)[C@H](O)OC(CO)[C@H]1COC[C@@H]1OC(CO)[C@H](COC[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2NC(C)=O)[C@H](OCl)C1NC(C)=O.
What is the InChIKey of [(2R,4S,5S)-3-acetamido-5-[[(2R,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-2-[[(3S,4S,6R)-5-acetamido-6-hydroxy-2-(hydroxymethyl)-4-methoxyoxan-3-yl]methoxymethyl]-6-(hydroxymethyl)oxan-4-yl] hypochlorite?
The InChIKey is FDDAIFZVMCTESZ-PHSVFBDESA-N. The full InChI is InChI=1S/C29H50ClN3O16/c1-12(37)31-22-20(47-19(7-36)25(40)26(22)41)10-45-9-16-17(5-34)46-21(23(28(16)49-30)32-13(2)38)11-44-8-15-18(6-35)48-29(42)24(27(15)43-4)33-14(3)39/h15-29,34-36,40-42H,5-11H2,1-4H3,(H,31,37)(H,32,38)(H,33,39)/t15-,16+,17?,18?,19?,20+,21+,22?,23?,24?,25-,26-,27+,28+,29-/m1/s1.
What are the key properties of [(2R,4S,5S)-3-acetamido-5-[[(2R,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-2-[[(3S,4S,6R)-5-acetamido-6-hydroxy-2-(hydroxymethyl)-4-methoxyoxan-3-yl]methoxymethyl]-6-(hydroxymethyl)oxan-4-yl] hypochlorite?
[(2R,4S,5S)-3-acetamido-5-[[(2R,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-2-[[(3S,4S,6R)-5-acetamido-6-hydroxy-2-(hydroxymethyl)-4-methoxyoxan-3-yl]methoxymethyl]-6-(hydroxymethyl)oxan-4-yl] hypochlorite has a molecular weight of 732.18 g/mol, XLogP of -4.73, 16 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5S)-3-acetamido-5-[[(2R,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-2-[[(3S,4S,6R)-5-acetamido-6-hydroxy-2-(hydroxymethyl)-4-methoxyoxan-3-yl]methoxymethyl]-6-(hydroxymethyl)oxan-4-yl] hypochlorite is sourced from PubChem (CID 139770299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).