methyl (2S,3S,4R,5R,6S)-3-[(2R,3R,4S,5S,6R)-3-benzoyloxy-5-hydroxy-6-methoxycarbonyl-4-phenylmethoxyoxan-2-yl]oxy-6-methoxy-4-phenylmethoxy-5-(phenylmethoxycarbonylamino)oxane-2-carboxylate

C44H47NO15 — CID 74539608

IUPACmethyl (2S,3S,4R,5R,6S)-3-[(2R,3R,4S,5S,6R)-3-benzoyloxy-5-hydroxy-6-methoxycarbonyl-4-phenylmethoxyoxan-2-yl]oxy-6-methoxy-4-phenylmethoxy-5-(phenylmethoxycarbonylamino)oxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@H](OC)[C@H](NC(=O)OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1O[C@@H]1O[C@@H](C(=O)OC)[C@@H](O)[C@H](OCc2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C44H47NO15/c1-51-40(48)35-32(46)34(55-25-28-18-10-5-11-19-28)38(57-39(47)30-22-14-7-15-23-30)43(58-35)59-36-33(54-24-27-16-8-4-9-17-27)31(42(53-3)60-37(36)41(49)52-2)45-44(50)56-26-29-20-12-6-13-21-29/h4-23,31-38,42-43,46H,24-26H2,1-3H3,(H,45,50)/t31-,32+,33-,34+,35-,36+,37+,38-,42+,43+/m1/s1
InChIKeyHLSKZZWEZJEYFW-XRUQLFBHSA-N
MW829.85 g/mol
LogP3.87
Rot. Bonds16

About methyl (2S,3S,4R,5R,6S)-3-[(2R,3R,4S,5S,6R)-3-benzoyloxy-5-hydroxy-6-methoxycarbonyl-4-phenylmethoxyoxan-2-yl]oxy-6-methoxy-4-phenylmethoxy-5-(phenylmethoxycarbonylamino)oxane-2-carboxylate

methyl (2S,3S,4R,5R,6S)-3-[(2R,3R,4S,5S,6R)-3-benzoyloxy-5-hydroxy-6-methoxycarbonyl-4-phenylmethoxyoxan-2-yl]oxy-6-methoxy-4-phenylmethoxy-5-(phenylmethoxycarbonylamino)oxane-2-carboxylate (PubChem CID 74539608) has the molecular formula C44H47NO15 and a molecular weight of 829.85 g/mol. Its IUPAC name is methyl (2S,3S,4R,5R,6S)-3-[(2R,3R,4S,5S,6R)-3-benzoyloxy-5-hydroxy-6-methoxycarbonyl-4-phenylmethoxyoxan-2-yl]oxy-6-methoxy-4-phenylmethoxy-5-(phenylmethoxycarbonylamino)oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4R,5R,6S)-3-[(2R,3R,4S,5S,6R)-3-benzoyloxy-5-hydroxy-6-methoxycarbonyl-4-phenylmethoxyoxan-2-yl]oxy-6-methoxy-4-phenylmethoxy-5-(phenylmethoxycarbonylamino)oxane-2-carboxylate
PubChem CID74539608
Molecular FormulaC44H47NO15
Molecular Weight829.85 g/mol
Exact Mass829.29
IUPAC Namemethyl (2S,3S,4R,5R,6S)-3-[(2R,3R,4S,5S,6R)-3-benzoyloxy-5-hydroxy-6-methoxycarbonyl-4-phenylmethoxyoxan-2-yl]oxy-6-methoxy-4-phenylmethoxy-5-(phenylmethoxycarbonylamino)oxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@H](OC)[C@H](NC(=O)OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1O[C@@H]1O[C@@H](C(=O)OC)[C@@H](O)[C@H](OCc2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C44H47NO15/c1-51-40(48)35-32(46)34(55-25-28-18-10-5-11-19-28)38(57-39(47)30-22-14-7-15-23-30)43(58-35)59-36-33(54-24-27-16-8-4-9-17-27)31(42(53-3)60-37(36)41(49)52-2)45-44(50)56-26-29-20-12-6-13-21-29/h4-23,31-38,42-43,46H,24-26H2,1-3H3,(H,45,50)/t31-,32+,33-,34+,35-,36+,37+,38-,42+,43+/m1/s1
InChIKeyHLSKZZWEZJEYFW-XRUQLFBHSA-N
XLogP3.87
TPSA192.84 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.85
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl (2S,3S,4R,5R,6S)-3-[(2R,3R,4S,5S,6R)-3-benzoyloxy-5-hydroxy-6-methoxycarbonyl-4-phenylmethoxyoxan-2-yl]oxy-6-methoxy-4-phenylmethoxy-5-(phenylmethoxycarbonylamino)oxane-2-carboxylate with MolForge

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Related Compounds

methyl (2R,3S,4S,5R,6R)-5-acetyloxy-6-[(2R,3S,4R,5R,6S)-2-(acetyloxymethyl)-6-methoxy-4-phenylmethoxy-5-(phenylmethoxycarbonylamino)oxan-3-yl]oxy-3-[(4-methoxyphenyl)methoxy]-4-phenylmethoxyoxane-2-carboxylate
CID 10953039
methyl (2S,3S,4R,5R,6R)-3,4-dibenzoyloxy-5-hydroxy-6-methoxyoxane-2-carboxylate
CID 10455350
methyl (2S,3S,4S,5R,6R)-6-[(3R,4R,5R,6R)-3-acetamido-5-hydroxy-2-phenylmethoxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3,4,5-tribenzoyloxyoxane-2-carboxylate
CID 100973873
methyl (3S,4S,6S)-5-benzoyloxy-3-hydroxy-4-phenylmethoxy-6-phenylsulfanyloxane-2-carboxylate
CID 90872634
[(2R,3R,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-methoxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
CID 101147265
(2R,3S,4R,5R,6R)-3-[(2R,3R,4R,6R)-3-azido-5-[(2R,3R,4S,5S,6S)-5-[(2R,3R,4R,5S,6R)-3-azido-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-carboxy-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-[(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-methoxy-4-phenylmethoxy-5-(phenylmethoxycarbonylamino)oxan-3-yl]oxy-4-phenylmethoxyoxane-2-carboxylic acid
CID 156597168
[(2S,3S,4R,5R,6R)-5-benzoyloxy-6-methoxy-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate
CID 15173437
[(2R,4aS,6S,7R,8S,8aR)-6-[(2R,3S,4R,5R,6S)-6-methoxy-2-[(4-methoxyphenoxy)methyl]-4-phenylmethoxy-5-(phenylmethoxycarbonylamino)oxan-3-yl]oxy-2-naphthalen-1-yl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 23649583
methyl (2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4R,5S,6S)-3-acetyloxy-5-benzoyloxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-6-methoxycarbonyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane-2-carboxylate
CID 101152541
benzyl N-[(1S,3R,4S,5S,6R,7R)-3-methoxy-6,7-bis(phenylmethoxy)-2-oxabicyclo[2.2.1]heptan-5-yl]carbamate
CID 11752172
benzyl (2S,3R,4R,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate
CID 171395752
(2R,3S,4S,5R,6R)-5-acetyloxy-3-hydroxy-6-methoxy-4-phenylmethoxyoxane-2-carboxylic acid
CID 10042847

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4R,5R,6S)-3-[(2R,3R,4S,5S,6R)-3-benzoyloxy-5-hydroxy-6-methoxycarbonyl-4-phenylmethoxyoxan-2-yl]oxy-6-methoxy-4-phenylmethoxy-5-(phenylmethoxycarbonylamino)oxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4R,5R,6S)-3-[(2R,3R,4S,5S,6R)-3-benzoyloxy-5-hydroxy-6-methoxycarbonyl-4-phenylmethoxyoxan-2-yl]oxy-6-methoxy-4-phenylmethoxy-5-(phenylmethoxycarbonylamino)oxane-2-carboxylate (CID 74539608) is methyl (2S,3S,4R,5R,6S)-3-[(2R,3R,4S,5S,6R)-3-benzoyloxy-5-hydroxy-6-methoxycarbonyl-4-phenylmethoxyoxan-2-yl]oxy-6-methoxy-4-phenylmethoxy-5-(phenylmethoxycarbonylamino)oxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4R,5R,6S)-3-[(2R,3R,4S,5S,6R)-3-benzoyloxy-5-hydroxy-6-methoxycarbonyl-4-phenylmethoxyoxan-2-yl]oxy-6-methoxy-4-phenylmethoxy-5-(phenylmethoxycarbonylamino)oxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4R,5R,6S)-3-[(2R,3R,4S,5S,6R)-3-benzoyloxy-5-hydroxy-6-methoxycarbonyl-4-phenylmethoxyoxan-2-yl]oxy-6-methoxy-4-phenylmethoxy-5-(phenylmethoxycarbonylamino)oxane-2-carboxylate is COC(=O)[C@H]1O[C@H](OC)[C@H](NC(=O)OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1O[C@@H]1O[C@@H](C(=O)OC)[C@@H](O)[C@H](OCc2ccccc2)[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of methyl (2S,3S,4R,5R,6S)-3-[(2R,3R,4S,5S,6R)-3-benzoyloxy-5-hydroxy-6-methoxycarbonyl-4-phenylmethoxyoxan-2-yl]oxy-6-methoxy-4-phenylmethoxy-5-(phenylmethoxycarbonylamino)oxane-2-carboxylate?
The InChIKey is HLSKZZWEZJEYFW-XRUQLFBHSA-N. The full InChI is InChI=1S/C44H47NO15/c1-51-40(48)35-32(46)34(55-25-28-18-10-5-11-19-28)38(57-39(47)30-22-14-7-15-23-30)43(58-35)59-36-33(54-24-27-16-8-4-9-17-27)31(42(53-3)60-37(36)41(49)52-2)45-44(50)56-26-29-20-12-6-13-21-29/h4-23,31-38,42-43,46H,24-26H2,1-3H3,(H,45,50)/t31-,32+,33-,34+,35-,36+,37+,38-,42+,43+/m1/s1.
What are the key properties of methyl (2S,3S,4R,5R,6S)-3-[(2R,3R,4S,5S,6R)-3-benzoyloxy-5-hydroxy-6-methoxycarbonyl-4-phenylmethoxyoxan-2-yl]oxy-6-methoxy-4-phenylmethoxy-5-(phenylmethoxycarbonylamino)oxane-2-carboxylate?
methyl (2S,3S,4R,5R,6S)-3-[(2R,3R,4S,5S,6R)-3-benzoyloxy-5-hydroxy-6-methoxycarbonyl-4-phenylmethoxyoxan-2-yl]oxy-6-methoxy-4-phenylmethoxy-5-(phenylmethoxycarbonylamino)oxane-2-carboxylate has a molecular weight of 829.85 g/mol, XLogP of 3.87, 16 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4R,5R,6S)-3-[(2R,3R,4S,5S,6R)-3-benzoyloxy-5-hydroxy-6-methoxycarbonyl-4-phenylmethoxyoxan-2-yl]oxy-6-methoxy-4-phenylmethoxy-5-(phenylmethoxycarbonylamino)oxane-2-carboxylate is sourced from PubChem (CID 74539608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).