methyl (3R,4S,6R)-6-[(3R,4R,6S)-5-azido-6-[(3R,4R,6R)-6-[(3R,4R,6R)-5-azido-2-(benzoyloxymethyl)-6-methoxy-4-phenylmethoxyoxan-3-yl]oxy-5-benzoyloxy-2-methoxycarbonyl-4-phenylmethoxyoxan-3-yl]oxy-4-benzoyloxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[(2S,4R,5R)-3-azido-6-(benzoyloxymethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate

C103H103N9O29 — CID 146029891

IUPACmethyl (3R,4S,6R)-6-[(3R,4R,6S)-5-azido-6-[(3R,4R,6R)-6-[(3R,4R,6R)-5-azido-2-(benzoyloxymethyl)-6-methoxy-4-phenylmethoxyoxan-3-yl]oxy-5-benzoyloxy-2-methoxycarbonyl-4-phenylmethoxyoxan-3-yl]oxy-4-benzoyloxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[(2S,4R,5R)-3-azido-6-(benzoyloxymethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate
SMILESCOC(=O)C1O[C@@H](O[C@H]2C(CO)O[C@@H](O[C@H]3C(C(=O)OC)O[C@@H](O[C@H]4C(COC(=O)c5ccccc5)O[C@@H](OC)C(N=[N+]=[N-])[C@H]4OCc4ccccc4)C(OC(=O)c4ccccc4)[C@@H]3OCc3ccccc3)C(N=[N+]=[N-])[C@H]2OC(=O)c2ccccc2)C(OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1O[C@@H]1OC(COC(=O)c2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)C1N=[N+]=[N-]
InChIInChI=1S/C103H103N9O29/c1-120-97(118)89-87(138-100-77(108-111-105)82(124-56-64-36-16-5-17-37-64)79(123-55-63-34-14-4-15-35-63)74(133-100)61-129-93(114)69-46-26-10-27-47-69)85(126-58-66-40-20-7-21-41-66)91(128-60-68-44-24-9-25-45-68)102(140-89)136-80-73(54-113)131-101(78(109-112-106)84(80)134-95(116)71-50-30-12-31-51-71)139-88-86(127-59-67-42-22-8-23-43-67)92(135-96(117)72-52-32-13-33-53-72)103(141-90(88)98(119)121-2)137-81-75(62-130-94(115)70-48-28-11-29-49-70)132-99(122-3)76(107-110-104)83(81)125-57-65-38-18-6-19-39-65/h4-53,73-92,99-103,113H,54-62H2,1-3H3/t73?,74?,75?,76?,77?,78?,79-,80-,81-,82+,83+,84+,85-,86+,87+,88+,89?,90?,91?,92?,99+,100-,101-,102+,103+/m0/s1
InChIKeyJJWWUFZYBNWLBT-ABDVNJDPSA-N
MW1930.99 g/mol
LogP13.85
Rot. Bonds43

About methyl (3R,4S,6R)-6-[(3R,4R,6S)-5-azido-6-[(3R,4R,6R)-6-[(3R,4R,6R)-5-azido-2-(benzoyloxymethyl)-6-methoxy-4-phenylmethoxyoxan-3-yl]oxy-5-benzoyloxy-2-methoxycarbonyl-4-phenylmethoxyoxan-3-yl]oxy-4-benzoyloxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[(2S,4R,5R)-3-azido-6-(benzoyloxymethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate

methyl (3R,4S,6R)-6-[(3R,4R,6S)-5-azido-6-[(3R,4R,6R)-6-[(3R,4R,6R)-5-azido-2-(benzoyloxymethyl)-6-methoxy-4-phenylmethoxyoxan-3-yl]oxy-5-benzoyloxy-2-methoxycarbonyl-4-phenylmethoxyoxan-3-yl]oxy-4-benzoyloxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[(2S,4R,5R)-3-azido-6-(benzoyloxymethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate (PubChem CID 146029891) has the molecular formula C103H103N9O29 and a molecular weight of 1930.99 g/mol. Its IUPAC name is methyl (3R,4S,6R)-6-[(3R,4R,6S)-5-azido-6-[(3R,4R,6R)-6-[(3R,4R,6R)-5-azido-2-(benzoyloxymethyl)-6-methoxy-4-phenylmethoxyoxan-3-yl]oxy-5-benzoyloxy-2-methoxycarbonyl-4-phenylmethoxyoxan-3-yl]oxy-4-benzoyloxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[(2S,4R,5R)-3-azido-6-(benzoyloxymethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4S,6R)-6-[(3R,4R,6S)-5-azido-6-[(3R,4R,6R)-6-[(3R,4R,6R)-5-azido-2-(benzoyloxymethyl)-6-methoxy-4-phenylmethoxyoxan-3-yl]oxy-5-benzoyloxy-2-methoxycarbonyl-4-phenylmethoxyoxan-3-yl]oxy-4-benzoyloxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[(2S,4R,5R)-3-azido-6-(benzoyloxymethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate
PubChem CID146029891
Molecular FormulaC103H103N9O29
Molecular Weight1930.99 g/mol
Exact Mass1929.69
IUPAC Namemethyl (3R,4S,6R)-6-[(3R,4R,6S)-5-azido-6-[(3R,4R,6R)-6-[(3R,4R,6R)-5-azido-2-(benzoyloxymethyl)-6-methoxy-4-phenylmethoxyoxan-3-yl]oxy-5-benzoyloxy-2-methoxycarbonyl-4-phenylmethoxyoxan-3-yl]oxy-4-benzoyloxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[(2S,4R,5R)-3-azido-6-(benzoyloxymethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate
SMILESCOC(=O)C1O[C@@H](O[C@H]2C(CO)O[C@@H](O[C@H]3C(C(=O)OC)O[C@@H](O[C@H]4C(COC(=O)c5ccccc5)O[C@@H](OC)C(N=[N+]=[N-])[C@H]4OCc4ccccc4)C(OC(=O)c4ccccc4)[C@@H]3OCc3ccccc3)C(N=[N+]=[N-])[C@H]2OC(=O)c2ccccc2)C(OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1O[C@@H]1OC(COC(=O)c2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)C1N=[N+]=[N-]
InChIInChI=1S/C103H103N9O29/c1-120-97(118)89-87(138-100-77(108-111-105)82(124-56-64-36-16-5-17-37-64)79(123-55-63-34-14-4-15-35-63)74(133-100)61-129-93(114)69-46-26-10-27-47-69)85(126-58-66-40-20-7-21-41-66)91(128-60-68-44-24-9-25-45-68)102(140-89)136-80-73(54-113)131-101(78(109-112-106)84(80)134-95(116)71-50-30-12-31-51-71)139-88-86(127-59-67-42-22-8-23-43-67)92(135-96(117)72-52-32-13-33-53-72)103(141-90(88)98(119)121-2)137-81-75(62-130-94(115)70-48-28-11-29-49-70)132-99(122-3)76(107-110-104)83(81)125-57-65-38-18-6-19-39-65/h4-53,73-92,99-103,113H,54-62H2,1-3H3/t73?,74?,75?,76?,77?,78?,79-,80-,81-,82+,83+,84+,85-,86+,87+,88+,89?,90?,91?,92?,99+,100-,101-,102+,103+/m0/s1
InChIKeyJJWWUFZYBNWLBT-ABDVNJDPSA-N
XLogP13.85
TPSA471.99 Ų
H-Bond Donors1
H-Bond Acceptors32
Rotatable Bonds43
Heavy Atoms141
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001930.99
LogP ≤ 513.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1032

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 (3R,4S,6R)-6-[(3R,4R,6S)-5-azido-6-[(3R,4R,6R)-6-[(3R,4R,6R)-5-azido-2-(benzoyloxymethyl)-6-methoxy-4-phenylmethoxyoxan-3-yl]oxy-5-benzoyloxy-2-methoxycarbonyl-4-phenylmethoxyoxan-3-yl]oxy-4-benzoyloxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[(2S,4R,5R)-3-azido-6-(benzoyloxymethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)oxane-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

methyl (3S,6R)-6-[(3S,6S)-5-azido-6-[(3R,6R)-6-[(3S,6S)-5-azido-2-(benzoyloxymethyl)-4-butoxy-6-methoxyoxan-3-yl]oxy-5-benzoyloxy-4-butoxy-2-methoxycarbonyloxan-3-yl]oxy-4-benzoyloxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[(2R,5S)-3-azido-6-(benzoyloxymethyl)-4,5-dibutoxyoxan-2-yl]oxy-4,5-dibutoxyoxane-2-carboxylate
CID 88864284
[(4S,5S)-5-azido-6-[(2S,3R,6S)-6-[(4S,5S)-5-azido-2-ethyl-6-methoxy-4-phenylmethoxyoxan-3-yl]oxy-5-benzoyloxy-2-ethyl-4-phenylmethoxyoxan-3-yl]oxy-3-methoxy-4-phenylmethoxyoxan-2-yl]methyl benzoate
CID 91571162
methyl (3S,4R,6R)-6-[(3S,4S,6S)-5-azido-6-methoxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3-[(2R,4S,5S)-3-azido-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-benzoyloxy-4-phenylmethoxyoxane-2-carboxylate
CID 91283766
[(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
methyl (2R,3S,6S)-3-[(2S,4R,5R)-3-azido-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-benzoyloxy-6-methoxy-4-phenylmethoxyoxane-2-carboxylate
CID 59621088
methyl (2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-azido-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-benzoyloxy-6-methoxy-4-phenylmethoxyoxane-2-carboxylate
CID 122217992
[(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-4,5-dibenzoyloxy-2-(hydroxymethyl)oxan-3-yl] benzoate
CID 102025992
[(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,6S)-3-[(2R,3S,5S)-6-acetyl-3-benzoyloxy-5-hydroxy-4-phenylmethoxyoxan-2-yl]oxy-5-azido-6-methoxy-4-methyloxan-2-yl]methyl benzoate
CID 158781291
methyl (2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-azido-6-[(2R,3S,4S,5R,6R)-5-benzoyloxy-2-methoxycarbonyl-4-phenylmethoxy-6-propan-2-yloxyoxan-3-yl]oxy-2-[(4-methoxyphenyl)methoxymethyl]-4-phenylmethoxyoxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-3-azido-5-hydroxy-6-(hydroxymethyl)-4-phenylmethoxyoxan-2-yl]oxy-5-benzoyloxy-4-phenylmethoxyoxane-2-carboxylate
CID 10855327
methyl (3S,4S,6R)-3-[(2R,4R,5R)-3-azido-6-ethyl-5-hydroxy-4-phenylmethoxyoxan-2-yl]oxy-4,5-dibenzoyloxy-6-phenylmethoxyoxane-2-carboxylate
CID 90949111
(3S,4S,6R)-6-[(3S,4R,6S)-5-azido-6-[(3R,4S,6R)-6-[(3S,4R,6S)-5-azido-2-(hydroxymethyl)-6-methoxy-4-phenylmethoxyoxan-3-yl]oxy-2-formyl-5-hydroxy-4-phenylmethoxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[(2R,4R,5S)-3-azido-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)oxane-2-carboxylic acid
CID 88571373

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4S,6R)-6-[(3R,4R,6S)-5-azido-6-[(3R,4R,6R)-6-[(3R,4R,6R)-5-azido-2-(benzoyloxymethyl)-6-methoxy-4-phenylmethoxyoxan-3-yl]oxy-5-benzoyloxy-2-methoxycarbonyl-4-phenylmethoxyoxan-3-yl]oxy-4-benzoyloxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[(2S,4R,5R)-3-azido-6-(benzoyloxymethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate?
The IUPAC name of methyl (3R,4S,6R)-6-[(3R,4R,6S)-5-azido-6-[(3R,4R,6R)-6-[(3R,4R,6R)-5-azido-2-(benzoyloxymethyl)-6-methoxy-4-phenylmethoxyoxan-3-yl]oxy-5-benzoyloxy-2-methoxycarbonyl-4-phenylmethoxyoxan-3-yl]oxy-4-benzoyloxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[(2S,4R,5R)-3-azido-6-(benzoyloxymethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate (CID 146029891) is methyl (3R,4S,6R)-6-[(3R,4R,6S)-5-azido-6-[(3R,4R,6R)-6-[(3R,4R,6R)-5-azido-2-(benzoyloxymethyl)-6-methoxy-4-phenylmethoxyoxan-3-yl]oxy-5-benzoyloxy-2-methoxycarbonyl-4-phenylmethoxyoxan-3-yl]oxy-4-benzoyloxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[(2S,4R,5R)-3-azido-6-(benzoyloxymethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate.
What is the SMILES notation for methyl (3R,4S,6R)-6-[(3R,4R,6S)-5-azido-6-[(3R,4R,6R)-6-[(3R,4R,6R)-5-azido-2-(benzoyloxymethyl)-6-methoxy-4-phenylmethoxyoxan-3-yl]oxy-5-benzoyloxy-2-methoxycarbonyl-4-phenylmethoxyoxan-3-yl]oxy-4-benzoyloxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[(2S,4R,5R)-3-azido-6-(benzoyloxymethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate?
The canonical SMILES for methyl (3R,4S,6R)-6-[(3R,4R,6S)-5-azido-6-[(3R,4R,6R)-6-[(3R,4R,6R)-5-azido-2-(benzoyloxymethyl)-6-methoxy-4-phenylmethoxyoxan-3-yl]oxy-5-benzoyloxy-2-methoxycarbonyl-4-phenylmethoxyoxan-3-yl]oxy-4-benzoyloxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[(2S,4R,5R)-3-azido-6-(benzoyloxymethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate is COC(=O)C1O[C@@H](O[C@H]2C(CO)O[C@@H](O[C@H]3C(C(=O)OC)O[C@@H](O[C@H]4C(COC(=O)c5ccccc5)O[C@@H](OC)C(N=[N+]=[N-])[C@H]4OCc4ccccc4)C(OC(=O)c4ccccc4)[C@@H]3OCc3ccccc3)C(N=[N+]=[N-])[C@H]2OC(=O)c2ccccc2)C(OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1O[C@@H]1OC(COC(=O)c2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)C1N=[N+]=[N-].
What is the InChIKey of methyl (3R,4S,6R)-6-[(3R,4R,6S)-5-azido-6-[(3R,4R,6R)-6-[(3R,4R,6R)-5-azido-2-(benzoyloxymethyl)-6-methoxy-4-phenylmethoxyoxan-3-yl]oxy-5-benzoyloxy-2-methoxycarbonyl-4-phenylmethoxyoxan-3-yl]oxy-4-benzoyloxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[(2S,4R,5R)-3-azido-6-(benzoyloxymethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate?
The InChIKey is JJWWUFZYBNWLBT-ABDVNJDPSA-N. The full InChI is InChI=1S/C103H103N9O29/c1-120-97(118)89-87(138-100-77(108-111-105)82(124-56-64-36-16-5-17-37-64)79(123-55-63-34-14-4-15-35-63)74(133-100)61-129-93(114)69-46-26-10-27-47-69)85(126-58-66-40-20-7-21-41-66)91(128-60-68-44-24-9-25-45-68)102(140-89)136-80-73(54-113)131-101(78(109-112-106)84(80)134-95(116)71-50-30-12-31-51-71)139-88-86(127-59-67-42-22-8-23-43-67)92(135-96(117)72-52-32-13-33-53-72)103(141-90(88)98(119)121-2)137-81-75(62-130-94(115)70-48-28-11-29-49-70)132-99(122-3)76(107-110-104)83(81)125-57-65-38-18-6-19-39-65/h4-53,73-92,99-103,113H,54-62H2,1-3H3/t73?,74?,75?,76?,77?,78?,79-,80-,81-,82+,83+,84+,85-,86+,87+,88+,89?,90?,91?,92?,99+,100-,101-,102+,103+/m0/s1.
What are the key properties of methyl (3R,4S,6R)-6-[(3R,4R,6S)-5-azido-6-[(3R,4R,6R)-6-[(3R,4R,6R)-5-azido-2-(benzoyloxymethyl)-6-methoxy-4-phenylmethoxyoxan-3-yl]oxy-5-benzoyloxy-2-methoxycarbonyl-4-phenylmethoxyoxan-3-yl]oxy-4-benzoyloxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[(2S,4R,5R)-3-azido-6-(benzoyloxymethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate?
methyl (3R,4S,6R)-6-[(3R,4R,6S)-5-azido-6-[(3R,4R,6R)-6-[(3R,4R,6R)-5-azido-2-(benzoyloxymethyl)-6-methoxy-4-phenylmethoxyoxan-3-yl]oxy-5-benzoyloxy-2-methoxycarbonyl-4-phenylmethoxyoxan-3-yl]oxy-4-benzoyloxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[(2S,4R,5R)-3-azido-6-(benzoyloxymethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate has a molecular weight of 1930.99 g/mol, XLogP of 13.85, 43 rotatable bonds, 1 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4S,6R)-6-[(3R,4R,6S)-5-azido-6-[(3R,4R,6R)-6-[(3R,4R,6R)-5-azido-2-(benzoyloxymethyl)-6-methoxy-4-phenylmethoxyoxan-3-yl]oxy-5-benzoyloxy-2-methoxycarbonyl-4-phenylmethoxyoxan-3-yl]oxy-4-benzoyloxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[(2S,4R,5R)-3-azido-6-(benzoyloxymethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate is sourced from PubChem (CID 146029891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).