methyl (2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-azido-5-[(2R,3R,4S,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-azido-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-benzoyloxy-6-methoxycarbonyl-4-phenylmethoxyoxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-benzoyloxy-6-[(2R)-2,3-bis(phenylmethoxy)propoxy]-4-phenylmethoxyoxane-2-carboxylate

C99H102N6O25 — CID 71464453

IUPACmethyl (2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-azido-5-[(2R,3R,4S,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-azido-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-benzoyloxy-6-methoxycarbonyl-4-phenylmethoxyoxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-benzoyloxy-6-[(2R)-2,3-bis(phenylmethoxy)propoxy]-4-phenylmethoxyoxane-2-carboxylate
SMILESCOC(=O)[C@@H]1O[C@@H](OC[C@@H](COCc2ccccc2)OCc2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1O[C@H]1O[C@H](COCc2ccccc2)[C@@H](O[C@@H]2O[C@@H](C(=O)OC)[C@@H](O[C@H]3O[C@H](COCc4ccccc4)[C@@H](O)[C@H](OCc4ccccc4)[C@H]3N=[N+]=[N-])[C@H](OCc3ccccc3)[C@H]2OC(=O)c2ccccc2)[C@H](OCc2ccccc2)[C@H]1N=[N+]=[N-]
InChIInChI=1S/C99H102N6O25/c1-111-94(109)88-86(84(119-59-71-45-25-9-26-46-71)90(124-92(107)73-49-29-11-30-50-73)98(129-88)121-62-75(116-56-68-39-19-6-20-40-68)61-113-53-65-33-13-3-14-34-65)128-97-79(103-105-101)83(118-58-70-43-23-8-24-44-70)81(77(123-97)64-115-55-67-37-17-5-18-38-67)126-99-91(125-93(108)74-51-31-12-32-52-74)85(120-60-72-47-27-10-28-48-72)87(89(130-99)95(110)112-2)127-96-78(102-104-100)82(117-57-69-41-21-7-22-42-69)80(106)76(122-96)63-114-54-66-35-15-4-16-36-66/h3-52,75-91,96-99,106H,53-64H2,1-2H3/t75-,76-,77-,78-,79-,80-,81-,82-,83-,84+,85+,86+,87+,88-,89-,90-,91-,96-,97-,98-,99-/m1/s1
InChIKeyJZFYAMALXOBHON-XUSQCJSKSA-N
MW1775.92 g/mol
LogP14.15
Rot. Bonds44

About methyl (2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-azido-5-[(2R,3R,4S,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-azido-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-benzoyloxy-6-methoxycarbonyl-4-phenylmethoxyoxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-benzoyloxy-6-[(2R)-2,3-bis(phenylmethoxy)propoxy]-4-phenylmethoxyoxane-2-carboxylate

methyl (2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-azido-5-[(2R,3R,4S,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-azido-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-benzoyloxy-6-methoxycarbonyl-4-phenylmethoxyoxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-benzoyloxy-6-[(2R)-2,3-bis(phenylmethoxy)propoxy]-4-phenylmethoxyoxane-2-carboxylate (PubChem CID 71464453) has the molecular formula C99H102N6O25 and a molecular weight of 1775.92 g/mol. Its IUPAC name is methyl (2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-azido-5-[(2R,3R,4S,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-azido-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-benzoyloxy-6-methoxycarbonyl-4-phenylmethoxyoxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-benzoyloxy-6-[(2R)-2,3-bis(phenylmethoxy)propoxy]-4-phenylmethoxyoxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-azido-5-[(2R,3R,4S,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-azido-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-benzoyloxy-6-methoxycarbonyl-4-phenylmethoxyoxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-benzoyloxy-6-[(2R)-2,3-bis(phenylmethoxy)propoxy]-4-phenylmethoxyoxane-2-carboxylate
PubChem CID71464453
Molecular FormulaC99H102N6O25
Molecular Weight1775.92 g/mol
Exact Mass1774.69
IUPAC Namemethyl (2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-azido-5-[(2R,3R,4S,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-azido-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-benzoyloxy-6-methoxycarbonyl-4-phenylmethoxyoxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-benzoyloxy-6-[(2R)-2,3-bis(phenylmethoxy)propoxy]-4-phenylmethoxyoxane-2-carboxylate
SMILESCOC(=O)[C@@H]1O[C@@H](OC[C@@H](COCc2ccccc2)OCc2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1O[C@H]1O[C@H](COCc2ccccc2)[C@@H](O[C@@H]2O[C@@H](C(=O)OC)[C@@H](O[C@H]3O[C@H](COCc4ccccc4)[C@@H](O)[C@H](OCc4ccccc4)[C@H]3N=[N+]=[N-])[C@H](OCc3ccccc3)[C@H]2OC(=O)c2ccccc2)[C@H](OCc2ccccc2)[C@H]1N=[N+]=[N-]
InChIInChI=1S/C99H102N6O25/c1-111-94(109)88-86(84(119-59-71-45-25-9-26-46-71)90(124-92(107)73-49-29-11-30-50-73)98(129-88)121-62-75(116-56-68-39-19-6-20-40-68)61-113-53-65-33-13-3-14-34-65)128-97-79(103-105-101)83(118-58-70-43-23-8-24-44-70)81(77(123-97)64-115-55-67-37-17-5-18-38-67)126-99-91(125-93(108)74-51-31-12-32-52-74)85(120-60-72-47-27-10-28-48-72)87(89(130-99)95(110)112-2)127-96-78(102-104-100)82(117-57-69-41-21-7-22-42-69)80(106)76(122-96)63-114-54-66-35-15-4-16-36-66/h3-52,75-91,96-99,106H,53-64H2,1-2H3/t75-,76-,77-,78-,79-,80-,81-,82-,83-,84+,85+,86+,87+,88-,89-,90-,91-,96-,97-,98-,99-/m1/s1
InChIKeyJZFYAMALXOBHON-XUSQCJSKSA-N
XLogP14.15
TPSA370.63 Ų
H-Bond Donors1
H-Bond Acceptors27
Rotatable Bonds44
Heavy Atoms130
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001775.92
LogP ≤ 514.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', '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 methyl (2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-azido-5-[(2R,3R,4S,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-azido-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-benzoyloxy-6-methoxycarbonyl-4-phenylmethoxyoxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-benzoyloxy-6-[(2R)-2,3-bis(phenylmethoxy)propoxy]-4-phenylmethoxyoxane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

undecasodium;4-benzoyloxy-6-[4-benzoyloxy-6-[4-benzoyloxy-6-[4-benzoyloxy-6-[(E)-3-benzoyloxy-1-carboxylatoprop-1-en-2-yl]oxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-2-carboxylato-5-sulfonatooxyoxan-3-yl]oxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3-[4-benzoyloxy-5-hydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-5-sulfonatooxyoxane-2-carboxylate
CID 53318524
beta-D-glucopyranose, 1,6-anhydro-2-azido-2-deoxy-4-O-(6-methyl-2,3-bis-O-(phenylmethyl)-beta-D-glucopyranuronosyl)-3-acetate
CID 156597169
[(3S,6S)-5-azido-3-hydroxy-6-methoxy-4-phenylmethoxyoxan-2-yl]methyl benzoate
CID 134831989
(4aR,7R,8S,8aS)-7-azido-2-phenyl-6,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine;(4aR,7R,8R,8aS)-7-azido-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol;[(2R,4R,5R)-6-acetyloxy-5-azido-2-(azidomethyl)-3,3-difluorooxan-4-yl] acetate;(2R,3R,4R,5R)-5-azido-2-(azidomethyl)-4,6-bis(phenylmethoxy)oxan-3-ol;(2R,4R,5R)-5-azido-2-(azidomethyl)-4,6-bis(phenylmethoxy)oxan-3-one;(2R,4R,5R)-5-azido-2-(azidomethyl)-3,3-difluoro-4,6-bis(phenylmethoxy)oxane;[(2R,4R,5R)-5-azido-2-(azidomethyl)-3,3-difluoro-6-hydroxyoxan-4-yl] acetate
CID 167667122
(4aR,7R,8R,8aS)-7-azido-2-phenyl-6,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine;(4aR,7R,8R,8aS)-7-azido-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol;[(2R,4R,5R)-6-acetyloxy-5-azido-2-(azidomethyl)-3,3-difluorooxan-4-yl] acetate;(2R,3R,4R,5R)-5-azido-2-(azidomethyl)-4,6-bis(phenylmethoxy)oxan-3-ol;(2R,4R,5R)-5-azido-2-(azidomethyl)-4,6-bis(phenylmethoxy)oxan-3-one;(2R,4R,5R)-5-azido-2-(azidomethyl)-3,3-difluoro-4,6-bis(phenylmethoxy)oxane;[(2R,4R,5R)-5-azido-2-(azidomethyl)-3,3-difluoro-6-hydroxyoxan-4-yl] acetate
CID 167667123
[(2R,4aR,6S,7R,8S,8aS)-7-azido-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] benzoate
CID 11350017
[(2S,3R,4R,5S,6R)-3-azido-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-2-yl] benzoate
CID 11454634
[(2R,4aR,6S,7R,8R,8aS)-7-azido-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] benzoate
CID 11749855
methyl (3S,4S,6R)-3-[(2S,4R,5R)-3-acetamido-4-[(2R,4R,5S)-3,4-dibenzoyloxy-5-[ditert-butyl(methyl)silyl]oxy-6-methoxycarbonyloxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3R,4R,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-prop-2-enoxyoxan-4-yl]oxy-4,5-dibenzoyloxyoxane-2-carboxylate
CID 11973030
2-azidoethyl 2,3,6-tri-O-benzoyl-4-O-(2,3,6-tri-O-benzoyl-beta-d-galactopyranosyl)-beta-d-glucopyranoside
CID 12068722
methyl (2S,3S,4S,5R,6R)-6-{[(1R,3R,4R,5S)-3-(acetyloxy)-4-azido-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy}-4,5-bis(benzyloxy)-3-hydroxyoxane-2-carboxylate
CID 13502678
methyl (3S,4S,6R)-3-[(2S,4R,5R)-3-acetamido-6-(benzoyloxymethyl)-4-[(2R,4R,5S)-3,4-dibenzoyloxy-5-[ditert-butyl(methyl)silyl]oxy-6-methoxycarbonyloxan-2-yl]oxy-5-hydroxyoxan-2-yl]oxy-6-[(3R,4R,6R)-5-acetamido-2-(benzoyloxymethyl)-3-hydroxy-6-prop-2-enoxyoxan-4-yl]oxy-4,5-dibenzoyloxyoxane-2-carboxylate
CID 16134388

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-azido-5-[(2R,3R,4S,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-azido-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-benzoyloxy-6-methoxycarbonyl-4-phenylmethoxyoxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-benzoyloxy-6-[(2R)-2,3-bis(phenylmethoxy)propoxy]-4-phenylmethoxyoxane-2-carboxylate?
The IUPAC name of methyl (2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-azido-5-[(2R,3R,4S,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-azido-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-benzoyloxy-6-methoxycarbonyl-4-phenylmethoxyoxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-benzoyloxy-6-[(2R)-2,3-bis(phenylmethoxy)propoxy]-4-phenylmethoxyoxane-2-carboxylate (CID 71464453) is methyl (2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-azido-5-[(2R,3R,4S,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-azido-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-benzoyloxy-6-methoxycarbonyl-4-phenylmethoxyoxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-benzoyloxy-6-[(2R)-2,3-bis(phenylmethoxy)propoxy]-4-phenylmethoxyoxane-2-carboxylate.
What is the SMILES notation for methyl (2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-azido-5-[(2R,3R,4S,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-azido-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-benzoyloxy-6-methoxycarbonyl-4-phenylmethoxyoxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-benzoyloxy-6-[(2R)-2,3-bis(phenylmethoxy)propoxy]-4-phenylmethoxyoxane-2-carboxylate?
The canonical SMILES for methyl (2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-azido-5-[(2R,3R,4S,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-azido-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-benzoyloxy-6-methoxycarbonyl-4-phenylmethoxyoxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-benzoyloxy-6-[(2R)-2,3-bis(phenylmethoxy)propoxy]-4-phenylmethoxyoxane-2-carboxylate is COC(=O)[C@@H]1O[C@@H](OC[C@@H](COCc2ccccc2)OCc2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1O[C@H]1O[C@H](COCc2ccccc2)[C@@H](O[C@@H]2O[C@@H](C(=O)OC)[C@@H](O[C@H]3O[C@H](COCc4ccccc4)[C@@H](O)[C@H](OCc4ccccc4)[C@H]3N=[N+]=[N-])[C@H](OCc3ccccc3)[C@H]2OC(=O)c2ccccc2)[C@H](OCc2ccccc2)[C@H]1N=[N+]=[N-].
What is the InChIKey of methyl (2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-azido-5-[(2R,3R,4S,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-azido-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-benzoyloxy-6-methoxycarbonyl-4-phenylmethoxyoxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-benzoyloxy-6-[(2R)-2,3-bis(phenylmethoxy)propoxy]-4-phenylmethoxyoxane-2-carboxylate?
The InChIKey is JZFYAMALXOBHON-XUSQCJSKSA-N. The full InChI is InChI=1S/C99H102N6O25/c1-111-94(109)88-86(84(119-59-71-45-25-9-26-46-71)90(124-92(107)73-49-29-11-30-50-73)98(129-88)121-62-75(116-56-68-39-19-6-20-40-68)61-113-53-65-33-13-3-14-34-65)128-97-79(103-105-101)83(118-58-70-43-23-8-24-44-70)81(77(123-97)64-115-55-67-37-17-5-18-38-67)126-99-91(125-93(108)74-51-31-12-32-52-74)85(120-60-72-47-27-10-28-48-72)87(89(130-99)95(110)112-2)127-96-78(102-104-100)82(117-57-69-41-21-7-22-42-69)80(106)76(122-96)63-114-54-66-35-15-4-16-36-66/h3-52,75-91,96-99,106H,53-64H2,1-2H3/t75-,76-,77-,78-,79-,80-,81-,82-,83-,84+,85+,86+,87+,88-,89-,90-,91-,96-,97-,98-,99-/m1/s1.
What are the key properties of methyl (2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-azido-5-[(2R,3R,4S,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-azido-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-benzoyloxy-6-methoxycarbonyl-4-phenylmethoxyoxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-benzoyloxy-6-[(2R)-2,3-bis(phenylmethoxy)propoxy]-4-phenylmethoxyoxane-2-carboxylate?
methyl (2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-azido-5-[(2R,3R,4S,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-azido-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-benzoyloxy-6-methoxycarbonyl-4-phenylmethoxyoxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-benzoyloxy-6-[(2R)-2,3-bis(phenylmethoxy)propoxy]-4-phenylmethoxyoxane-2-carboxylate has a molecular weight of 1775.92 g/mol, XLogP of 14.15, 44 rotatable bonds, 1 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-azido-5-[(2R,3R,4S,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-azido-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-benzoyloxy-6-methoxycarbonyl-4-phenylmethoxyoxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-benzoyloxy-6-[(2R)-2,3-bis(phenylmethoxy)propoxy]-4-phenylmethoxyoxane-2-carboxylate is sourced from PubChem (CID 71464453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).