[(2S,3R,4S,5R,6R)-5-azido-4-methoxy-2-[(2S,3S,4R,5R,6S)-3-methoxy-2-methyl-5-phenylmethoxy-6-phenylsulfanyloxan-4-yl]oxy-6-methyloxan-3-yl] acetate

C29H37N3O8S — CID 11330747

IUPAC[(2S,3R,4S,5R,6R)-5-azido-4-methoxy-2-[(2S,3S,4R,5R,6S)-3-methoxy-2-methyl-5-phenylmethoxy-6-phenylsulfanyloxan-4-yl]oxy-6-methyloxan-3-yl] acetate
SMILESCO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](N=[N+]=[N-])[C@H](OC)[C@H]2OC(C)=O)[C@@H](OCc2ccccc2)[C@H](Sc2ccccc2)O[C@H]1C
InChIInChI=1S/C29H37N3O8S/c1-17-22(31-32-30)24(35-5)26(39-19(3)33)28(37-17)40-25-23(34-4)18(2)38-29(41-21-14-10-7-11-15-21)27(25)36-16-20-12-8-6-9-13-20/h6-15,17-18,22-29H,16H2,1-5H3/t17-,18+,22-,23+,24+,25-,26-,27-,28+,29+/m1/s1
InChIKeyGZNBHNLIZRNBBF-WZARXWFLSA-N
MW587.70 g/mol
LogP4.88
Rot. Bonds11

About [(2S,3R,4S,5R,6R)-5-azido-4-methoxy-2-[(2S,3S,4R,5R,6S)-3-methoxy-2-methyl-5-phenylmethoxy-6-phenylsulfanyloxan-4-yl]oxy-6-methyloxan-3-yl] acetate

[(2S,3R,4S,5R,6R)-5-azido-4-methoxy-2-[(2S,3S,4R,5R,6S)-3-methoxy-2-methyl-5-phenylmethoxy-6-phenylsulfanyloxan-4-yl]oxy-6-methyloxan-3-yl] acetate (PubChem CID 11330747) has the molecular formula C29H37N3O8S and a molecular weight of 587.70 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6R)-5-azido-4-methoxy-2-[(2S,3S,4R,5R,6S)-3-methoxy-2-methyl-5-phenylmethoxy-6-phenylsulfanyloxan-4-yl]oxy-6-methyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4S,5R,6R)-5-azido-4-methoxy-2-[(2S,3S,4R,5R,6S)-3-methoxy-2-methyl-5-phenylmethoxy-6-phenylsulfanyloxan-4-yl]oxy-6-methyloxan-3-yl] acetate
PubChem CID11330747
Molecular FormulaC29H37N3O8S
Molecular Weight587.70 g/mol
Exact Mass587.23
IUPAC Name[(2S,3R,4S,5R,6R)-5-azido-4-methoxy-2-[(2S,3S,4R,5R,6S)-3-methoxy-2-methyl-5-phenylmethoxy-6-phenylsulfanyloxan-4-yl]oxy-6-methyloxan-3-yl] acetate
SMILESCO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](N=[N+]=[N-])[C@H](OC)[C@H]2OC(C)=O)[C@@H](OCc2ccccc2)[C@H](Sc2ccccc2)O[C@H]1C
InChIInChI=1S/C29H37N3O8S/c1-17-22(31-32-30)24(35-5)26(39-19(3)33)28(37-17)40-25-23(34-4)18(2)38-29(41-21-14-10-7-11-15-21)27(25)36-16-20-12-8-6-9-13-20/h6-15,17-18,22-29H,16H2,1-5H3/t17-,18+,22-,23+,24+,25-,26-,27-,28+,29+/m1/s1
InChIKeyGZNBHNLIZRNBBF-WZARXWFLSA-N
XLogP4.88
TPSA130.44 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.70
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze [(2S,3R,4S,5R,6R)-5-azido-4-methoxy-2-[(2S,3S,4R,5R,6S)-3-methoxy-2-methyl-5-phenylmethoxy-6-phenylsulfanyloxan-4-yl]oxy-6-methyloxan-3-yl] acetate with MolForge

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Launch Full Analysis

Related Compounds

[(2R,3S,4S,5R,6R)-2-[(2R,3S,4S,5R,6R)-2-acetyloxy-5-azido-6-methyl-4-phenylmethoxyoxan-3-yl]oxy-5-azido-6-methyl-4-phenylmethoxyoxan-3-yl] acetate
CID 11104112
(3R,6S)-3-azido-5-methoxy-2-methyl-6-[(3S,6S)-2-methyl-6-methylsulfanyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-4-phenylmethoxyoxane
CID 134831161
[(2R,3R,4R,5R,6S)-4-acetyloxy-2-methyl-5-phenylmethoxy-6-phenylsulfanyloxan-3-yl] acetate
CID 11546468
[(2R,3S,4S,5R,6S)-4-azido-2-methyl-5-phenylmethoxy-6-phenylsulfanyloxan-3-yl] benzoate
CID 11662915
[(2R,3S,4R,5R,6R)-5-azido-2-(hydroxymethyl)-3-phenylmethoxy-6-phenylsulfanyloxan-4-yl] acetate
CID 101247249
[(2R,3R,4R,5R,6S)-5-azido-4-hydroxy-2-methyl-6-phenylsulfanyloxan-3-yl] acetate
CID 71662360
(2R,3R,4R,5S,6S)-5-azido-2,3-dimethoxy-6-methyl-4-phenylmethoxyoxane
CID 101086007
[(2S,3S,4R,5R,6S)-2-methyl-6-[(2S,3S,4R,5R,6S)-2-methyl-6-methylsulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 10101534
[(2S,4S,5R)-2-[[(3R,4S,6R)-4-[(2R,4S,5R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 91181006
[(3S,4S,6S)-4,5-diacetyloxy-6-[(2R,4S,5S)-3-acetyloxy-2-hydroxy-6-methyl-5-phenylmethoxyoxan-4-yl]oxy-2-methyloxan-3-yl] acetate
CID 91280721
[(3R,6R)-4-acetyloxy-6-ethylsulfanyl-2-methyl-5-phenylmethoxyoxan-3-yl] acetate
CID 134841126
[(2S,4S,5S)-2-[(3S,4R,6R)-5-azido-6-[(2S,3R,6S)-5-benzoyloxy-6-methoxy-2-methyl-4-phenylmethoxyoxan-3-yl]oxy-4-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-[(2R,4S,5S)-3-azido-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,6-dimethyloxan-3-yl] benzoate;[(2S,5R,6S)-5-[(2R,4S,5S)-3-azido-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-methoxy-6-methyl-4-phenylmethoxyoxan-3-yl] benzoate;[(5R,6S)-5-[(2R,4S,5S)-3-azido-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-methyl-4-phenylmethoxy-2-phenylsulfanyloxan-3-yl] benzoate;[(2S,5R,6S)-5-[(2R,4R,5S)-3-azido-5-hydroxy-4-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-methoxy-6-methyl-4-phenylmethoxyoxan-3-yl] benzoate;pentakis(carbon dioxide)
CID 161354384

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R,6R)-5-azido-4-methoxy-2-[(2S,3S,4R,5R,6S)-3-methoxy-2-methyl-5-phenylmethoxy-6-phenylsulfanyloxan-4-yl]oxy-6-methyloxan-3-yl] acetate?
The IUPAC name of [(2S,3R,4S,5R,6R)-5-azido-4-methoxy-2-[(2S,3S,4R,5R,6S)-3-methoxy-2-methyl-5-phenylmethoxy-6-phenylsulfanyloxan-4-yl]oxy-6-methyloxan-3-yl] acetate (CID 11330747) is [(2S,3R,4S,5R,6R)-5-azido-4-methoxy-2-[(2S,3S,4R,5R,6S)-3-methoxy-2-methyl-5-phenylmethoxy-6-phenylsulfanyloxan-4-yl]oxy-6-methyloxan-3-yl] acetate.
What is the SMILES notation for [(2S,3R,4S,5R,6R)-5-azido-4-methoxy-2-[(2S,3S,4R,5R,6S)-3-methoxy-2-methyl-5-phenylmethoxy-6-phenylsulfanyloxan-4-yl]oxy-6-methyloxan-3-yl] acetate?
The canonical SMILES for [(2S,3R,4S,5R,6R)-5-azido-4-methoxy-2-[(2S,3S,4R,5R,6S)-3-methoxy-2-methyl-5-phenylmethoxy-6-phenylsulfanyloxan-4-yl]oxy-6-methyloxan-3-yl] acetate is CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](N=[N+]=[N-])[C@H](OC)[C@H]2OC(C)=O)[C@@H](OCc2ccccc2)[C@H](Sc2ccccc2)O[C@H]1C.
What is the InChIKey of [(2S,3R,4S,5R,6R)-5-azido-4-methoxy-2-[(2S,3S,4R,5R,6S)-3-methoxy-2-methyl-5-phenylmethoxy-6-phenylsulfanyloxan-4-yl]oxy-6-methyloxan-3-yl] acetate?
The InChIKey is GZNBHNLIZRNBBF-WZARXWFLSA-N. The full InChI is InChI=1S/C29H37N3O8S/c1-17-22(31-32-30)24(35-5)26(39-19(3)33)28(37-17)40-25-23(34-4)18(2)38-29(41-21-14-10-7-11-15-21)27(25)36-16-20-12-8-6-9-13-20/h6-15,17-18,22-29H,16H2,1-5H3/t17-,18+,22-,23+,24+,25-,26-,27-,28+,29+/m1/s1.
What are the key properties of [(2S,3R,4S,5R,6R)-5-azido-4-methoxy-2-[(2S,3S,4R,5R,6S)-3-methoxy-2-methyl-5-phenylmethoxy-6-phenylsulfanyloxan-4-yl]oxy-6-methyloxan-3-yl] acetate?
[(2S,3R,4S,5R,6R)-5-azido-4-methoxy-2-[(2S,3S,4R,5R,6S)-3-methoxy-2-methyl-5-phenylmethoxy-6-phenylsulfanyloxan-4-yl]oxy-6-methyloxan-3-yl] acetate has a molecular weight of 587.70 g/mol, XLogP of 4.88, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5R,6R)-5-azido-4-methoxy-2-[(2S,3S,4R,5R,6S)-3-methoxy-2-methyl-5-phenylmethoxy-6-phenylsulfanyloxan-4-yl]oxy-6-methyloxan-3-yl] acetate is sourced from PubChem (CID 11330747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).