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

C32H41NO11 — CID 511034

IUPAC[(2R,3S,4S,5R)-5-acetamido-3-acetyloxy-6-hydroxy-4-[(2S,3R,4R,6S)-6-methyl-3,4-bis(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[C@@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C32H41NO11/c1-19-15-25(39-16-23-11-7-5-8-12-23)29(40-17-24-13-9-6-10-14-24)32(41-19)44-30-27(33-20(2)34)31(37)43-26(18-38-21(3)35)28(30)42-22(4)36/h5-14,19,25-32,37H,15-18H2,1-4H3,(H,33,34)/t19-,25+,26+,27+,28+,29+,30-,31?,32-/m0/s1
InChIKeyXSQQICVHPZOUIP-ZEQPTOHJSA-N
MW615.68 g/mol
LogP2.39
Rot. Bonds12

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

[(2R,3S,4S,5R)-5-acetamido-3-acetyloxy-6-hydroxy-4-[(2S,3R,4R,6S)-6-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 511034) has the molecular formula C32H41NO11 and a molecular weight of 615.68 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-5-acetamido-3-acetyloxy-6-hydroxy-4-[(2S,3R,4R,6S)-6-methyl-3,4-bis(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,6S)-6-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxyoxan-2-yl]methyl acetate
PubChem CID511034
Molecular FormulaC32H41NO11
Molecular Weight615.68 g/mol
Exact Mass615.27
IUPAC Name[(2R,3S,4S,5R)-5-acetamido-3-acetyloxy-6-hydroxy-4-[(2S,3R,4R,6S)-6-methyl-3,4-bis(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[C@@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C32H41NO11/c1-19-15-25(39-16-23-11-7-5-8-12-23)29(40-17-24-13-9-6-10-14-24)32(41-19)44-30-27(33-20(2)34)31(37)43-26(18-38-21(3)35)28(30)42-22(4)36/h5-14,19,25-32,37H,15-18H2,1-4H3,(H,33,34)/t19-,25+,26+,27+,28+,29+,30-,31?,32-/m0/s1
InChIKeyXSQQICVHPZOUIP-ZEQPTOHJSA-N
XLogP2.39
TPSA148.08 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.68
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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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,6S)-6-methyl-3,4-bis(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,6S)-6-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxyoxan-2-yl]methyl acetate (CID 511034) is [(2R,3S,4S,5R)-5-acetamido-3-acetyloxy-6-hydroxy-4-[(2S,3R,4R,6S)-6-methyl-3,4-bis(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,6S)-6-methyl-3,4-bis(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,6S)-6-methyl-3,4-bis(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[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,6S)-6-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxyoxan-2-yl]methyl acetate?
The InChIKey is XSQQICVHPZOUIP-ZEQPTOHJSA-N. The full InChI is InChI=1S/C32H41NO11/c1-19-15-25(39-16-23-11-7-5-8-12-23)29(40-17-24-13-9-6-10-14-24)32(41-19)44-30-27(33-20(2)34)31(37)43-26(18-38-21(3)35)28(30)42-22(4)36/h5-14,19,25-32,37H,15-18H2,1-4H3,(H,33,34)/t19-,25+,26+,27+,28+,29+,30-,31?,32-/m0/s1.
What are the key properties of [(2R,3S,4S,5R)-5-acetamido-3-acetyloxy-6-hydroxy-4-[(2S,3R,4R,6S)-6-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxyoxan-2-yl]methyl acetate?
[(2R,3S,4S,5R)-5-acetamido-3-acetyloxy-6-hydroxy-4-[(2S,3R,4R,6S)-6-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 615.68 g/mol, XLogP of 2.39, 12 rotatable bonds, 2 hydrogen bond donors, and 11 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,6S)-6-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 511034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).