[(2R,3S,4R,5R,6S)-2-[[(2R,3R,4S,5S)-5-[(1R)-1-acetyloxy-2-phenylmethoxyethyl]-3,4-bis(phenylmethoxy)oxolan-2-yl]oxymethyl]-5-azido-6-methoxy-4-phenylmethoxyoxan-3-yl] acetate

C45H51N3O12 — CID 10605479

IUPAC[(2R,3S,4R,5R,6S)-2-[[(2R,3R,4S,5S)-5-[(1R)-1-acetyloxy-2-phenylmethoxyethyl]-3,4-bis(phenylmethoxy)oxolan-2-yl]oxymethyl]-5-azido-6-methoxy-4-phenylmethoxyoxan-3-yl] acetate
SMILESCO[C@H]1O[C@H](CO[C@@H]2O[C@@H]([C@@H](COCc3ccccc3)OC(C)=O)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[C@@H](OC(C)=O)[C@H](OCc2ccccc2)[C@H]1N=[N+]=[N-]
InChIInChI=1S/C45H51N3O12/c1-30(49)57-36(28-52-24-32-16-8-4-9-17-32)40-42(54-26-34-20-12-6-13-21-34)43(55-27-35-22-14-7-15-23-35)45(60-40)56-29-37-39(58-31(2)50)41(38(47-48-46)44(51-3)59-37)53-25-33-18-10-5-11-19-33/h4-23,36-45H,24-29H2,1-3H3/t36-,37-,38-,39-,40+,41-,42+,43-,44+,45-/m1/s1
InChIKeyODAIRXHKPZEARF-MZYHLMHOSA-N
MW825.91 g/mol
LogP6.61
Rot. Bonds21

About [(2R,3S,4R,5R,6S)-2-[[(2R,3R,4S,5S)-5-[(1R)-1-acetyloxy-2-phenylmethoxyethyl]-3,4-bis(phenylmethoxy)oxolan-2-yl]oxymethyl]-5-azido-6-methoxy-4-phenylmethoxyoxan-3-yl] acetate

[(2R,3S,4R,5R,6S)-2-[[(2R,3R,4S,5S)-5-[(1R)-1-acetyloxy-2-phenylmethoxyethyl]-3,4-bis(phenylmethoxy)oxolan-2-yl]oxymethyl]-5-azido-6-methoxy-4-phenylmethoxyoxan-3-yl] acetate (PubChem CID 10605479) has the molecular formula C45H51N3O12 and a molecular weight of 825.91 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-2-[[(2R,3R,4S,5S)-5-[(1R)-1-acetyloxy-2-phenylmethoxyethyl]-3,4-bis(phenylmethoxy)oxolan-2-yl]oxymethyl]-5-azido-6-methoxy-4-phenylmethoxyoxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6S)-2-[[(2R,3R,4S,5S)-5-[(1R)-1-acetyloxy-2-phenylmethoxyethyl]-3,4-bis(phenylmethoxy)oxolan-2-yl]oxymethyl]-5-azido-6-methoxy-4-phenylmethoxyoxan-3-yl] acetate
PubChem CID10605479
Molecular FormulaC45H51N3O12
Molecular Weight825.91 g/mol
Exact Mass825.35
IUPAC Name[(2R,3S,4R,5R,6S)-2-[[(2R,3R,4S,5S)-5-[(1R)-1-acetyloxy-2-phenylmethoxyethyl]-3,4-bis(phenylmethoxy)oxolan-2-yl]oxymethyl]-5-azido-6-methoxy-4-phenylmethoxyoxan-3-yl] acetate
SMILESCO[C@H]1O[C@H](CO[C@@H]2O[C@@H]([C@@H](COCc3ccccc3)OC(C)=O)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[C@@H](OC(C)=O)[C@H](OCc2ccccc2)[C@H]1N=[N+]=[N-]
InChIInChI=1S/C45H51N3O12/c1-30(49)57-36(28-52-24-32-16-8-4-9-17-32)40-42(54-26-34-20-12-6-13-21-34)43(55-27-35-22-14-7-15-23-35)45(60-40)56-29-37-39(58-31(2)50)41(38(47-48-46)44(51-3)59-37)53-25-33-18-10-5-11-19-33/h4-23,36-45H,24-29H2,1-3H3/t36-,37-,38-,39-,40+,41-,42+,43-,44+,45-/m1/s1
InChIKeyODAIRXHKPZEARF-MZYHLMHOSA-N
XLogP6.61
TPSA175.20 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds21
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500825.91
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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 [(2R,3S,4R,5R,6S)-2-[[(2R,3R,4S,5S)-5-[(1R)-1-acetyloxy-2-phenylmethoxyethyl]-3,4-bis(phenylmethoxy)oxolan-2-yl]oxymethyl]-5-azido-6-methoxy-4-phenylmethoxyoxan-3-yl] acetate with MolForge

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Launch Full Analysis

Related Compounds

[(2R,3R,4S,5R,6R)-4-acetyloxy-6-[(2R,3R,4R,5R,6S)-5-azido-6-methoxy-2-(phenylmethoxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-3,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 102178956
[(2R,3S,4R,5R,6R)-4-acetyloxy-5-azido-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3-phenylmethoxyoxan-2-yl]methyl acetate
CID 102082841
[(2R,3R,4S,5R,6S)-2-[[(2S,3R,4R,5R,6R)-5-acetyloxy-6-(acetyloxymethyl)-3-azido-4-phenylmethoxyoxan-2-yl]oxymethyl]-4,5-dibenzoyloxy-6-methoxyoxan-3-yl] benzoate
CID 53376814
methyl (2S,3S,4R,5S,6R)-3-acetyloxy-4,5-diazido-6-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxane-2-carboxylate
CID 54576605
[(2S,3S,4S,5R,6R)-2-[[(2R,3R,4S,5S,6S)-6-[[(2R,3R,4S,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 25193340
(2R,3R,4R,5S,6R)-3-azido-2-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 101090919
[(2R,3R,4S,5R,6S)-6-[[(2R,3R,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-5-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-4-benzoyloxy-3,5-bis(phenylmethoxy)oxan-2-yl]oxy-3-azido-2-methoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-3,4,5-tribenzoyloxyoxan-2-yl]methoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl benzoate
CID 102025990
[(3S,4R,5R,6S)-3-[(2S,3R,4S,5R)-5-acetyloxy-6-(acetyloxymethyl)-3-benzoyloxy-4-phenylmethoxyoxan-2-yl]oxy-5-azido-6-methoxy-4-phenylmethoxyoxan-2-yl]methyl benzoate
CID 72548906
[(3S,4S,6S)-3,6-diacetyloxy-4-azido-5-phenylmethoxyoxan-2-yl]methyl acetate;[(3S,4S,6R)-3,6-diacetyloxy-4-azido-5-phenylmethoxyoxan-2-yl]methyl acetate
CID 158836513
[(2R,3S,4R,5R,6S)-5-azido-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate
CID 102371532
(3R,4R,6R)-5-azido-6-methoxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-ol
CID 59621111
[(2S,3R,4R,5S,6S,7R)-2-methoxy-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)oxepan-3-yl] acetate
CID 101497440

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-2-[[(2R,3R,4S,5S)-5-[(1R)-1-acetyloxy-2-phenylmethoxyethyl]-3,4-bis(phenylmethoxy)oxolan-2-yl]oxymethyl]-5-azido-6-methoxy-4-phenylmethoxyoxan-3-yl] acetate?
The IUPAC name of [(2R,3S,4R,5R,6S)-2-[[(2R,3R,4S,5S)-5-[(1R)-1-acetyloxy-2-phenylmethoxyethyl]-3,4-bis(phenylmethoxy)oxolan-2-yl]oxymethyl]-5-azido-6-methoxy-4-phenylmethoxyoxan-3-yl] acetate (CID 10605479) is [(2R,3S,4R,5R,6S)-2-[[(2R,3R,4S,5S)-5-[(1R)-1-acetyloxy-2-phenylmethoxyethyl]-3,4-bis(phenylmethoxy)oxolan-2-yl]oxymethyl]-5-azido-6-methoxy-4-phenylmethoxyoxan-3-yl] acetate.
What is the SMILES notation for [(2R,3S,4R,5R,6S)-2-[[(2R,3R,4S,5S)-5-[(1R)-1-acetyloxy-2-phenylmethoxyethyl]-3,4-bis(phenylmethoxy)oxolan-2-yl]oxymethyl]-5-azido-6-methoxy-4-phenylmethoxyoxan-3-yl] acetate?
The canonical SMILES for [(2R,3S,4R,5R,6S)-2-[[(2R,3R,4S,5S)-5-[(1R)-1-acetyloxy-2-phenylmethoxyethyl]-3,4-bis(phenylmethoxy)oxolan-2-yl]oxymethyl]-5-azido-6-methoxy-4-phenylmethoxyoxan-3-yl] acetate is CO[C@H]1O[C@H](CO[C@@H]2O[C@@H]([C@@H](COCc3ccccc3)OC(C)=O)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[C@@H](OC(C)=O)[C@H](OCc2ccccc2)[C@H]1N=[N+]=[N-].
What is the InChIKey of [(2R,3S,4R,5R,6S)-2-[[(2R,3R,4S,5S)-5-[(1R)-1-acetyloxy-2-phenylmethoxyethyl]-3,4-bis(phenylmethoxy)oxolan-2-yl]oxymethyl]-5-azido-6-methoxy-4-phenylmethoxyoxan-3-yl] acetate?
The InChIKey is ODAIRXHKPZEARF-MZYHLMHOSA-N. The full InChI is InChI=1S/C45H51N3O12/c1-30(49)57-36(28-52-24-32-16-8-4-9-17-32)40-42(54-26-34-20-12-6-13-21-34)43(55-27-35-22-14-7-15-23-35)45(60-40)56-29-37-39(58-31(2)50)41(38(47-48-46)44(51-3)59-37)53-25-33-18-10-5-11-19-33/h4-23,36-45H,24-29H2,1-3H3/t36-,37-,38-,39-,40+,41-,42+,43-,44+,45-/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6S)-2-[[(2R,3R,4S,5S)-5-[(1R)-1-acetyloxy-2-phenylmethoxyethyl]-3,4-bis(phenylmethoxy)oxolan-2-yl]oxymethyl]-5-azido-6-methoxy-4-phenylmethoxyoxan-3-yl] acetate?
[(2R,3S,4R,5R,6S)-2-[[(2R,3R,4S,5S)-5-[(1R)-1-acetyloxy-2-phenylmethoxyethyl]-3,4-bis(phenylmethoxy)oxolan-2-yl]oxymethyl]-5-azido-6-methoxy-4-phenylmethoxyoxan-3-yl] acetate has a molecular weight of 825.91 g/mol, XLogP of 6.61, 21 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6S)-2-[[(2R,3R,4S,5S)-5-[(1R)-1-acetyloxy-2-phenylmethoxyethyl]-3,4-bis(phenylmethoxy)oxolan-2-yl]oxymethyl]-5-azido-6-methoxy-4-phenylmethoxyoxan-3-yl] acetate is sourced from PubChem (CID 10605479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).