[(3S,5S,6R)-6-[(2S,4R,5R)-3-acetamido-2-(5-acetylsulfanylpentoxy)-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate

C29H45NO16S — CID 89318613

IUPAC[(3S,5S,6R)-6-[(2S,4R,5R)-3-acetamido-2-(5-acetylsulfanylpentoxy)-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
SMILESCC(=O)NC1[C@@H](OCCCCCSC(C)=O)OC(CO)[C@H](O)[C@@H]1O[C@@H]1OC(COC(C)=O)[C@H](OC(C)=O)C(OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C29H45NO16S/c1-14(32)30-22-25(23(38)20(12-31)44-28(22)39-10-8-7-9-11-47-19(6)37)46-29-27(43-18(5)36)26(42-17(4)35)24(41-16(3)34)21(45-29)13-40-15(2)33/h20-29,31,38H,7-13H2,1-6H3,(H,30,32)/t20?,21?,22?,23-,24-,25+,26?,27-,28-,29-/m0/s1
InChIKeyUGWKUUAJKRHUJA-MYLFZDBXSA-N
MW695.74 g/mol
LogP-0.50
Rot. Bonds16

About [(3S,5S,6R)-6-[(2S,4R,5R)-3-acetamido-2-(5-acetylsulfanylpentoxy)-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate

[(3S,5S,6R)-6-[(2S,4R,5R)-3-acetamido-2-(5-acetylsulfanylpentoxy)-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate (PubChem CID 89318613) has the molecular formula C29H45NO16S and a molecular weight of 695.74 g/mol. Its IUPAC name is [(3S,5S,6R)-6-[(2S,4R,5R)-3-acetamido-2-(5-acetylsulfanylpentoxy)-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3S,5S,6R)-6-[(2S,4R,5R)-3-acetamido-2-(5-acetylsulfanylpentoxy)-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
PubChem CID89318613
Molecular FormulaC29H45NO16S
Molecular Weight695.74 g/mol
Exact Mass695.25
IUPAC Name[(3S,5S,6R)-6-[(2S,4R,5R)-3-acetamido-2-(5-acetylsulfanylpentoxy)-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
SMILESCC(=O)NC1[C@@H](OCCCCCSC(C)=O)OC(CO)[C@H](O)[C@@H]1O[C@@H]1OC(COC(C)=O)[C@H](OC(C)=O)C(OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C29H45NO16S/c1-14(32)30-22-25(23(38)20(12-31)44-28(22)39-10-8-7-9-11-47-19(6)37)46-29-27(43-18(5)36)26(42-17(4)35)24(41-16(3)34)21(45-29)13-40-15(2)33/h20-29,31,38H,7-13H2,1-6H3,(H,30,32)/t20?,21?,22?,23-,24-,25+,26?,27-,28-,29-/m0/s1
InChIKeyUGWKUUAJKRHUJA-MYLFZDBXSA-N
XLogP-0.50
TPSA228.75 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.74
LogP ≤ 5-0.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze [(3S,5S,6R)-6-[(2S,4R,5R)-3-acetamido-2-(5-acetylsulfanylpentoxy)-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(5-acetylsulfanylpentoxy)-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 11320273
[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
CID 54352439
[(2S,3S,4S,5S,6R)-6-[(2R,3S,4R,5S,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
CID 124631491
4-[(2R,3R,4R,5S,6R)-3-acetamido-4-acetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxybutanoic acid
CID 12010371
[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-decoxyoxan-2-yl]methyl acetate
CID 124722706
[(2S,3S,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-pentoxyoxan-2-yl]methyl acetate
CID 7155077
[(3S,4S,6R)-6-[[(6S,8R,8aR)-7-acetamido-6-(5-acetylsulfanylpentoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate;[(3S,4S,6R)-6-[[(6S,8R,8aR)-7-acetamido-6-pent-4-enoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
CID 162254169
[5-acetamido-6-[3-acetyloxy-5-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-4-hydroxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 162945415
[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(3-aminopropoxy)oxan-2-yl]methyl acetate
CID 66559736
[(2R,3S,4R,5R)-5-acetamido-4,6-diacetyloxy-3-[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 139624318
[(2R,3S,4R,5R)-5-acetamido-4,6-diacetyloxy-3-[(2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 12900926
[(3R,6R)-3,4,5-triacetyloxy-6-(2-acetylsulfanylethoxy)oxan-2-yl]methyl acetate
CID 131700235

Frequently Asked Questions

What is the IUPAC name of [(3S,5S,6R)-6-[(2S,4R,5R)-3-acetamido-2-(5-acetylsulfanylpentoxy)-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?
The IUPAC name of [(3S,5S,6R)-6-[(2S,4R,5R)-3-acetamido-2-(5-acetylsulfanylpentoxy)-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate (CID 89318613) is [(3S,5S,6R)-6-[(2S,4R,5R)-3-acetamido-2-(5-acetylsulfanylpentoxy)-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(3S,5S,6R)-6-[(2S,4R,5R)-3-acetamido-2-(5-acetylsulfanylpentoxy)-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(3S,5S,6R)-6-[(2S,4R,5R)-3-acetamido-2-(5-acetylsulfanylpentoxy)-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate is CC(=O)NC1[C@@H](OCCCCCSC(C)=O)OC(CO)[C@H](O)[C@@H]1O[C@@H]1OC(COC(C)=O)[C@H](OC(C)=O)C(OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(3S,5S,6R)-6-[(2S,4R,5R)-3-acetamido-2-(5-acetylsulfanylpentoxy)-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?
The InChIKey is UGWKUUAJKRHUJA-MYLFZDBXSA-N. The full InChI is InChI=1S/C29H45NO16S/c1-14(32)30-22-25(23(38)20(12-31)44-28(22)39-10-8-7-9-11-47-19(6)37)46-29-27(43-18(5)36)26(42-17(4)35)24(41-16(3)34)21(45-29)13-40-15(2)33/h20-29,31,38H,7-13H2,1-6H3,(H,30,32)/t20?,21?,22?,23-,24-,25+,26?,27-,28-,29-/m0/s1.
What are the key properties of [(3S,5S,6R)-6-[(2S,4R,5R)-3-acetamido-2-(5-acetylsulfanylpentoxy)-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?
[(3S,5S,6R)-6-[(2S,4R,5R)-3-acetamido-2-(5-acetylsulfanylpentoxy)-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate has a molecular weight of 695.74 g/mol, XLogP of -0.50, 16 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S,6R)-6-[(2S,4R,5R)-3-acetamido-2-(5-acetylsulfanylpentoxy)-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 89318613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).