[(2S,3R,4S,5R,6S)-4,5,6-triacetyloxy-3-[[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(sulfamoyloxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]methyl acetate

C27H39NO20S — CID 71717694

IUPAC[(2S,3R,4S,5R,6S)-4,5,6-triacetyloxy-3-[[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(sulfamoyloxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1CO[C@H]1O[C@H](COS(N)(=O)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C27H39NO20S/c1-11(29)38-9-19-18(21(41-12(2)30)24(44-15(5)33)27(47-19)46-17(7)35)8-39-26-25(45-16(6)34)23(43-14(4)32)22(42-13(3)31)20(48-26)10-40-49(28,36)37/h18-27H,8-10H2,1-7H3,(H2,28,36,37)/t18-,19-,20-,21+,22-,23+,24-,25-,26+,27-/m1/s1
InChIKeyATVAAONNJGWSTM-WUNGCRCYSA-N
MW729.66 g/mol
LogP-1.93
Rot. Bonds14

About [(2S,3R,4S,5R,6S)-4,5,6-triacetyloxy-3-[[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(sulfamoyloxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]methyl acetate

[(2S,3R,4S,5R,6S)-4,5,6-triacetyloxy-3-[[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(sulfamoyloxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]methyl acetate (PubChem CID 71717694) has the molecular formula C27H39NO20S and a molecular weight of 729.66 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6S)-4,5,6-triacetyloxy-3-[[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(sulfamoyloxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3R,4S,5R,6S)-4,5,6-triacetyloxy-3-[[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(sulfamoyloxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]methyl acetate
PubChem CID71717694
Molecular FormulaC27H39NO20S
Molecular Weight729.66 g/mol
Exact Mass729.18
IUPAC Name[(2S,3R,4S,5R,6S)-4,5,6-triacetyloxy-3-[[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(sulfamoyloxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1CO[C@H]1O[C@H](COS(N)(=O)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C27H39NO20S/c1-11(29)38-9-19-18(21(41-12(2)30)24(44-15(5)33)27(47-19)46-17(7)35)8-39-26-25(45-16(6)34)23(43-14(4)32)22(42-13(3)31)20(48-26)10-40-49(28,36)37/h18-27H,8-10H2,1-7H3,(H2,28,36,37)/t18-,19-,20-,21+,22-,23+,24-,25-,26+,27-/m1/s1
InChIKeyATVAAONNJGWSTM-WUNGCRCYSA-N
XLogP-1.93
TPSA281.18 Ų
H-Bond Donors1
H-Bond Acceptors20
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.66
LogP ≤ 5-1.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze [(2S,3R,4S,5R,6S)-4,5,6-triacetyloxy-3-[[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(sulfamoyloxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R,6S)-4,5,6-triacetyloxy-3-[[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(sulfamoyloxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]methyl acetate?
The IUPAC name of [(2S,3R,4S,5R,6S)-4,5,6-triacetyloxy-3-[[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(sulfamoyloxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]methyl acetate (CID 71717694) is [(2S,3R,4S,5R,6S)-4,5,6-triacetyloxy-3-[[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(sulfamoyloxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,3R,4S,5R,6S)-4,5,6-triacetyloxy-3-[[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(sulfamoyloxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2S,3R,4S,5R,6S)-4,5,6-triacetyloxy-3-[[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(sulfamoyloxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1CO[C@H]1O[C@H](COS(N)(=O)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2S,3R,4S,5R,6S)-4,5,6-triacetyloxy-3-[[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(sulfamoyloxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]methyl acetate?
The InChIKey is ATVAAONNJGWSTM-WUNGCRCYSA-N. The full InChI is InChI=1S/C27H39NO20S/c1-11(29)38-9-19-18(21(41-12(2)30)24(44-15(5)33)27(47-19)46-17(7)35)8-39-26-25(45-16(6)34)23(43-14(4)32)22(42-13(3)31)20(48-26)10-40-49(28,36)37/h18-27H,8-10H2,1-7H3,(H2,28,36,37)/t18-,19-,20-,21+,22-,23+,24-,25-,26+,27-/m1/s1.
What are the key properties of [(2S,3R,4S,5R,6S)-4,5,6-triacetyloxy-3-[[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(sulfamoyloxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]methyl acetate?
[(2S,3R,4S,5R,6S)-4,5,6-triacetyloxy-3-[[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(sulfamoyloxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]methyl acetate has a molecular weight of 729.66 g/mol, XLogP of -1.93, 14 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5R,6S)-4,5,6-triacetyloxy-3-[[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(sulfamoyloxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 71717694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).