[(2R,3S,4S,5R)-5-acetamido-3-acetyloxy-6-hydroxy-4-[(2S,3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoxan-2-yl]methyl acetate

C39H47NO12 — CID 511036

IUPAC[(2R,3S,4S,5R)-5-acetamido-3-acetyloxy-6-hydroxy-4-[(2S,3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoxan-2-yl]methyl acetate
SMILESCC(=O)N[C@H]1C(O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C39H47NO12/c1-24-33(46-20-28-14-8-5-9-15-28)36(47-21-29-16-10-6-11-17-29)37(48-22-30-18-12-7-13-19-30)39(49-24)52-35-32(40-25(2)41)38(44)51-31(23-45-26(3)42)34(35)50-27(4)43/h5-19,24,31-39,44H,20-23H2,1-4H3,(H,40,41)/t24-,31+,32+,33-,34+,35-,36+,37+,38?,39-/m0/s1
InChIKeyZDXORUHGMPNOLJ-RQZUOBPMSA-N
MW721.80 g/mol
LogP3.59
Rot. Bonds15

About [(2R,3S,4S,5R)-5-acetamido-3-acetyloxy-6-hydroxy-4-[(2S,3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoxan-2-yl]methyl acetate

[(2R,3S,4S,5R)-5-acetamido-3-acetyloxy-6-hydroxy-4-[(2S,3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 511036) has the molecular formula C39H47NO12 and a molecular weight of 721.80 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-5-acetamido-3-acetyloxy-6-hydroxy-4-[(2S,3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R)-5-acetamido-3-acetyloxy-6-hydroxy-4-[(2S,3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoxan-2-yl]methyl acetate
PubChem CID511036
Molecular FormulaC39H47NO12
Molecular Weight721.80 g/mol
Exact Mass721.31
IUPAC Name[(2R,3S,4S,5R)-5-acetamido-3-acetyloxy-6-hydroxy-4-[(2S,3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoxan-2-yl]methyl acetate
SMILESCC(=O)N[C@H]1C(O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C39H47NO12/c1-24-33(46-20-28-14-8-5-9-15-28)36(47-21-29-16-10-6-11-17-29)37(48-22-30-18-12-7-13-19-30)39(49-24)52-35-32(40-25(2)41)38(44)51-31(23-45-26(3)42)34(35)50-27(4)43/h5-19,24,31-39,44H,20-23H2,1-4H3,(H,40,41)/t24-,31+,32+,33-,34+,35-,36+,37+,38?,39-/m0/s1
InChIKeyZDXORUHGMPNOLJ-RQZUOBPMSA-N
XLogP3.59
TPSA157.31 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.80
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze [(2R,3S,4S,5R)-5-acetamido-3-acetyloxy-6-hydroxy-4-[(2S,3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoxan-2-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-5-acetamido-3-acetyloxy-6-hydroxy-4-[(2S,3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4S,5R)-5-acetamido-3-acetyloxy-6-hydroxy-4-[(2S,3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoxan-2-yl]methyl acetate (CID 511036) is [(2R,3S,4S,5R)-5-acetamido-3-acetyloxy-6-hydroxy-4-[(2S,3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4S,5R)-5-acetamido-3-acetyloxy-6-hydroxy-4-[(2S,3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4S,5R)-5-acetamido-3-acetyloxy-6-hydroxy-4-[(2S,3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoxan-2-yl]methyl acetate is CC(=O)N[C@H]1C(O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of [(2R,3S,4S,5R)-5-acetamido-3-acetyloxy-6-hydroxy-4-[(2S,3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoxan-2-yl]methyl acetate?
The InChIKey is ZDXORUHGMPNOLJ-RQZUOBPMSA-N. The full InChI is InChI=1S/C39H47NO12/c1-24-33(46-20-28-14-8-5-9-15-28)36(47-21-29-16-10-6-11-17-29)37(48-22-30-18-12-7-13-19-30)39(49-24)52-35-32(40-25(2)41)38(44)51-31(23-45-26(3)42)34(35)50-27(4)43/h5-19,24,31-39,44H,20-23H2,1-4H3,(H,40,41)/t24-,31+,32+,33-,34+,35-,36+,37+,38?,39-/m0/s1.
What are the key properties of [(2R,3S,4S,5R)-5-acetamido-3-acetyloxy-6-hydroxy-4-[(2S,3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoxan-2-yl]methyl acetate?
[(2R,3S,4S,5R)-5-acetamido-3-acetyloxy-6-hydroxy-4-[(2S,3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 721.80 g/mol, XLogP of 3.59, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R)-5-acetamido-3-acetyloxy-6-hydroxy-4-[(2S,3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 511036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).