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

C51H57NO12 — CID 134931696

IUPAC[(2R,3R,4S,5R,6R)-2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-4-hydroxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] acetate
SMILESCC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1O[C@@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](O)[C@H]1OC(C)=O
InChIInChI=1S/C51H57NO12/c1-35(53)52-44-48(64-51-49(61-36(2)54)45(55)46(58-30-39-22-12-5-13-23-39)42(63-51)33-56-28-37-18-8-3-9-19-37)47(59-31-40-24-14-6-15-25-40)43(34-57-29-38-20-10-4-11-21-38)62-50(44)60-32-41-26-16-7-17-27-41/h3-27,42-51,55H,28-34H2,1-2H3,(H,52,53)/t42-,43-,44-,45+,46+,47-,48-,49-,50+,51+/m1/s1
InChIKeyPCPKVGJYDHJBDJ-YMPZNSJUSA-N
MW876.01 g/mol
LogP6.44
Rot. Bonds21

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

[(2R,3R,4S,5R,6R)-2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-4-hydroxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] acetate (PubChem CID 134931696) has the molecular formula C51H57NO12 and a molecular weight of 876.01 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-4-hydroxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-4-hydroxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] acetate
PubChem CID134931696
Molecular FormulaC51H57NO12
Molecular Weight876.01 g/mol
Exact Mass875.39
IUPAC Name[(2R,3R,4S,5R,6R)-2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-4-hydroxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] acetate
SMILESCC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1O[C@@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](O)[C@H]1OC(C)=O
InChIInChI=1S/C51H57NO12/c1-35(53)52-44-48(64-51-49(61-36(2)54)45(55)46(58-30-39-22-12-5-13-23-39)42(63-51)33-56-28-37-18-8-3-9-19-37)47(59-31-40-24-14-6-15-25-40)43(34-57-29-38-20-10-4-11-21-38)62-50(44)60-32-41-26-16-7-17-27-41/h3-27,42-51,55H,28-34H2,1-2H3,(H,52,53)/t42-,43-,44-,45+,46+,47-,48-,49-,50+,51+/m1/s1
InChIKeyPCPKVGJYDHJBDJ-YMPZNSJUSA-N
XLogP6.44
TPSA149.47 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500876.01
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze [(2R,3R,4S,5R,6R)-2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-4-hydroxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] acetate with MolForge

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Launch Full Analysis

Related Compounds

Benzyl 2-acetamido-2-deoxy-alpha-D-glucopyranoside
CID 2801971
Benzyl 2-acetamido-2-deoxy-3-O-beta-D-galactopyranosyl-alpha-D-galactopyranoside
CID 5288344
benzyl N-acetyl-alpha-D-galactosaminide
CID 122253
Acetic acid 3-acetoxy-2-acetoxymethyl-5-acetylamino-6-benzyloxy-tetrahydro-pyran-4-yl ester
CID 538461
3-amino-N-[(2R,3R,4R,5S,6R)-5-hydroxy-6-(methoxymethyl)-2,4-bis(naphthalen-2-ylmethoxy)oxan-3-yl]propanamide
CID 46902023
(3R)-3-amino-N-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-10-[[[(2S)-2-amino-1-hydroxy-3-phenylmethoxypropyl]amino]methyl]-15,20,25,30,35-pentakis[[[(2S)-2-amino-3-phenylmethoxypropanoyl]amino]methyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl]-4-phenylmethoxybutanamide;heptakis(2,2,2-trifluoroacetic acid)
CID 49797217
alpha-Normuramic acid, N-acetyl-1-O-(phenylmethyl)-4,6-O-(phenylmethylene)-(9CI)
CID 3123213
Benzyl N-acetylglucosamine
CID 561184
Benzyl 2-Acetamido-2-deoxy-beta-D-glucopyranoside
CID 7067537
Methyl-6-o-acetyl-3-o-phenylmethyl-2-[[(phenylmethoxy)carbonyl]amino]-2-deoxy-4-o-(2-o-acetyl-3-o-phenylmethyl-6-methyl-alpha-l-idop
CID 11828815
2-Acetamido-4,6-o-benzylidene-2-deoxy-D-glucopyranose
CID 15612534
[5-Acetamido-4-acetyloxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl] acetate
CID 4332273

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-4-hydroxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] acetate?
The IUPAC name of [(2R,3R,4S,5R,6R)-2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-4-hydroxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] acetate (CID 134931696) is [(2R,3R,4S,5R,6R)-2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-4-hydroxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-4-hydroxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-4-hydroxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] acetate is CC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1O[C@@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6R)-2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-4-hydroxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] acetate?
The InChIKey is PCPKVGJYDHJBDJ-YMPZNSJUSA-N. The full InChI is InChI=1S/C51H57NO12/c1-35(53)52-44-48(64-51-49(61-36(2)54)45(55)46(58-30-39-22-12-5-13-23-39)42(63-51)33-56-28-37-18-8-3-9-19-37)47(59-31-40-24-14-6-15-25-40)43(34-57-29-38-20-10-4-11-21-38)62-50(44)60-32-41-26-16-7-17-27-41/h3-27,42-51,55H,28-34H2,1-2H3,(H,52,53)/t42-,43-,44-,45+,46+,47-,48-,49-,50+,51+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-4-hydroxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] acetate?
[(2R,3R,4S,5R,6R)-2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-4-hydroxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] acetate has a molecular weight of 876.01 g/mol, XLogP of 6.44, 21 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-4-hydroxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] acetate is sourced from PubChem (CID 134931696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).