5-acetamido-2-[2-[5-acetamido-2-(hydroxymethyl)-6-methoxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate

C32H53N2O23- — CID 59658616

IUPAC5-acetamido-2-[2-[5-acetamido-2-(hydroxymethyl)-6-methoxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
SMILESCOC1OC(CO)C(OC2OC(CO)C(O)C(OC3(C(=O)[O-])CC(O)C(NC(C)=O)C([C@H](O)[C@H](O)CO)O3)C2O)C(OC2OC(C)C(O)C(O)C2O)C1NC(C)=O
InChIInChI=1S/C32H54N2O23/c1-9-18(42)21(45)22(46)29(51-9)55-26-17(34-11(3)39)28(50-4)53-15(8-37)24(26)54-30-23(47)27(20(44)14(7-36)52-30)57-32(31(48)49)5-12(40)16(33-10(2)38)25(56-32)19(43)13(41)6-35/h9,12-30,35-37,40-47H,5-8H2,1-4H3,(H,33,38)(H,34,39)(H,48,49)/p-1/t9?,12?,13-,14?,15?,16?,17?,18?,19-,20?,21?,22?,23?,24?,25?,26?,27?,28?,29?,30?,32?/m1/s1
InChIKeyBEVDUZXAAXDNBM-QFWSXJOPSA-M
MW833.77 g/mol
LogP-9.91
Rot. Bonds15

About 5-acetamido-2-[2-[5-acetamido-2-(hydroxymethyl)-6-methoxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate

5-acetamido-2-[2-[5-acetamido-2-(hydroxymethyl)-6-methoxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate (PubChem CID 59658616) has the molecular formula C32H53N2O23- and a molecular weight of 833.77 g/mol. Its IUPAC name is 5-acetamido-2-[2-[5-acetamido-2-(hydroxymethyl)-6-methoxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate.

Molecular Properties

Compound Name5-acetamido-2-[2-[5-acetamido-2-(hydroxymethyl)-6-methoxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
PubChem CID59658616
Molecular FormulaC32H53N2O23-
Molecular Weight833.77 g/mol
Exact Mass833.30
IUPAC Name5-acetamido-2-[2-[5-acetamido-2-(hydroxymethyl)-6-methoxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
SMILESCOC1OC(CO)C(OC2OC(CO)C(O)C(OC3(C(=O)[O-])CC(O)C(NC(C)=O)C([C@H](O)[C@H](O)CO)O3)C2O)C(OC2OC(C)C(O)C(O)C2O)C1NC(C)=O
InChIInChI=1S/C32H54N2O23/c1-9-18(42)21(45)22(46)29(51-9)55-26-17(34-11(3)39)28(50-4)53-15(8-37)24(26)54-30-23(47)27(20(44)14(7-36)52-30)57-32(31(48)49)5-12(40)16(33-10(2)38)25(56-32)19(43)13(41)6-35/h9,12-30,35-37,40-47H,5-8H2,1-4H3,(H,33,38)(H,34,39)(H,48,49)/p-1/t9?,12?,13-,14?,15?,16?,17?,18?,19-,20?,21?,22?,23?,24?,25?,26?,27?,28?,29?,30?,32?/m1/s1
InChIKeyBEVDUZXAAXDNBM-QFWSXJOPSA-M
XLogP-9.91
TPSA394.70 Ų
H-Bond Donors13
H-Bond Acceptors23
Rotatable Bonds15
Heavy Atoms57
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500833.77
LogP ≤ 5-9.91
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1023

Analyze 5-acetamido-2-[2-[5-acetamido-2-(hydroxymethyl)-6-methoxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-acetamido-2-[2-[5-acetamido-2-(hydroxymethyl)-6-methoxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate?
The IUPAC name of 5-acetamido-2-[2-[5-acetamido-2-(hydroxymethyl)-6-methoxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate (CID 59658616) is 5-acetamido-2-[2-[5-acetamido-2-(hydroxymethyl)-6-methoxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate.
What is the SMILES notation for 5-acetamido-2-[2-[5-acetamido-2-(hydroxymethyl)-6-methoxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate?
The canonical SMILES for 5-acetamido-2-[2-[5-acetamido-2-(hydroxymethyl)-6-methoxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate is COC1OC(CO)C(OC2OC(CO)C(O)C(OC3(C(=O)[O-])CC(O)C(NC(C)=O)C([C@H](O)[C@H](O)CO)O3)C2O)C(OC2OC(C)C(O)C(O)C2O)C1NC(C)=O.
What is the InChIKey of 5-acetamido-2-[2-[5-acetamido-2-(hydroxymethyl)-6-methoxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate?
The InChIKey is BEVDUZXAAXDNBM-QFWSXJOPSA-M. The full InChI is InChI=1S/C32H54N2O23/c1-9-18(42)21(45)22(46)29(51-9)55-26-17(34-11(3)39)28(50-4)53-15(8-37)24(26)54-30-23(47)27(20(44)14(7-36)52-30)57-32(31(48)49)5-12(40)16(33-10(2)38)25(56-32)19(43)13(41)6-35/h9,12-30,35-37,40-47H,5-8H2,1-4H3,(H,33,38)(H,34,39)(H,48,49)/p-1/t9?,12?,13-,14?,15?,16?,17?,18?,19-,20?,21?,22?,23?,24?,25?,26?,27?,28?,29?,30?,32?/m1/s1.
What are the key properties of 5-acetamido-2-[2-[5-acetamido-2-(hydroxymethyl)-6-methoxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate?
5-acetamido-2-[2-[5-acetamido-2-(hydroxymethyl)-6-methoxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate has a molecular weight of 833.77 g/mol, XLogP of -9.91, 15 rotatable bonds, 13 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetamido-2-[2-[5-acetamido-2-(hydroxymethyl)-6-methoxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate is sourced from PubChem (CID 59658616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).