[(2S,3S,4R,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[(2S,3R,4R,5S,6R)-3-acetamido-2-methoxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-3-yl]oxy-4,5-dibenzoyloxy-2-methyloxan-3-yl] benzoate

C62H67NO21 — CID 15173467

IUPAC[(2S,3S,4R,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[(2S,3R,4R,5S,6R)-3-acetamido-2-methoxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-3-yl]oxy-4,5-dibenzoyloxy-2-methyloxan-3-yl] benzoate
SMILESCO[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](O[C@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)[C@H]1NC(C)=O
InChIInChI=1S/C62H67NO21/c1-36-49(80-57(68)43-26-16-9-17-27-43)53(81-58(69)44-28-18-10-19-29-44)55(82-59(70)45-30-20-11-21-31-45)61(75-36)84-56-54(77-40(5)67)51(76-39(4)66)47(35-73-38(3)65)79-62(56)83-52-48(63-37(2)64)60(71-6)78-46(34-72-32-41-22-12-7-13-23-41)50(52)74-33-42-24-14-8-15-25-42/h7-31,36,46-56,60-62H,32-35H2,1-6H3,(H,63,64)/t36-,46+,47+,48+,49-,50+,51-,52+,53+,54-,55+,56+,60-,61-,62+/m0/s1
InChIKeyOVPBBISKPQSLBT-RVIUSTFPSA-N
MW1162.20 g/mol
LogP6.01
Rot. Bonds23

About [(2S,3S,4R,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[(2S,3R,4R,5S,6R)-3-acetamido-2-methoxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-3-yl]oxy-4,5-dibenzoyloxy-2-methyloxan-3-yl] benzoate

[(2S,3S,4R,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[(2S,3R,4R,5S,6R)-3-acetamido-2-methoxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-3-yl]oxy-4,5-dibenzoyloxy-2-methyloxan-3-yl] benzoate (PubChem CID 15173467) has the molecular formula C62H67NO21 and a molecular weight of 1162.20 g/mol. Its IUPAC name is [(2S,3S,4R,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[(2S,3R,4R,5S,6R)-3-acetamido-2-methoxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-3-yl]oxy-4,5-dibenzoyloxy-2-methyloxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2S,3S,4R,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[(2S,3R,4R,5S,6R)-3-acetamido-2-methoxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-3-yl]oxy-4,5-dibenzoyloxy-2-methyloxan-3-yl] benzoate
PubChem CID15173467
Molecular FormulaC62H67NO21
Molecular Weight1162.20 g/mol
Exact Mass1161.42
IUPAC Name[(2S,3S,4R,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[(2S,3R,4R,5S,6R)-3-acetamido-2-methoxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-3-yl]oxy-4,5-dibenzoyloxy-2-methyloxan-3-yl] benzoate
SMILESCO[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](O[C@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)[C@H]1NC(C)=O
InChIInChI=1S/C62H67NO21/c1-36-49(80-57(68)43-26-16-9-17-27-43)53(81-58(69)44-28-18-10-19-29-44)55(82-59(70)45-30-20-11-21-31-45)61(75-36)84-56-54(77-40(5)67)51(76-39(4)66)47(35-73-38(3)65)79-62(56)83-52-48(63-37(2)64)60(71-6)78-46(34-72-32-41-22-12-7-13-23-41)50(52)74-33-42-24-14-8-15-25-42/h7-31,36,46-56,60-62H,32-35H2,1-6H3,(H,63,64)/t36-,46+,47+,48+,49-,50+,51-,52+,53+,54-,55+,56+,60-,61-,62+/m0/s1
InChIKeyOVPBBISKPQSLBT-RVIUSTFPSA-N
XLogP6.01
TPSA260.74 Ų
H-Bond Donors1
H-Bond Acceptors21
Rotatable Bonds23
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001162.20
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze [(2S,3S,4R,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[(2S,3R,4R,5S,6R)-3-acetamido-2-methoxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-3-yl]oxy-4,5-dibenzoyloxy-2-methyloxan-3-yl] benzoate with MolForge

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Related Compounds

[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-methoxy-2-(phenylmethoxymethyl)-4-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
CID 44518577
[(2R,3R,4R,5S,6R)-3-acetamido-2-methoxy-6-(phenylmethoxymethyl)-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-4-yl] benzoate
CID 102389941
[(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
[6-[5-acetamido-4-[6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-6-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
CID 162932278
[3-[3-acetyloxy-6-methyl-5-phenylmethoxy-4-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-methoxy-6-methyl-5-phenylmethoxyoxan-4-yl] benzoate
CID 162883297
[(2S,3R,4R,5S,6S)-6-[(2R,3R,4R,5S,6R)-3-acetamido-5-hydroxy-2-methoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-4,5-diacetyloxy-2-methyloxan-3-yl] acetate
CID 44518733
[(2S,3S,4R,5R,6S)-4,5-dibenzoyloxy-6-[(2S,3R,4S,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]oxy-2-methyloxan-3-yl] benzoate
CID 15173442
[(2S,3S,4R,5R)-6-[(2R,3S,4R,5R,6S)-5-acetamido-3-acetyloxy-2-(acetyloxymethyl)-6-phenylmethoxyoxan-4-yl]oxy-4,5-bis[(2-deuterioacetyl)oxy]-2-methyloxan-3-yl] 2-deuterioacetate
CID 137350435
[(3R,4S,6R)-3,5-dibenzoyloxy-4-[(2R,4S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-[(2S,4S,5R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl benzoate
CID 140517971
[(2S,3R,4S,5R,6R)-4-[(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-methyl-3-phenylmethoxyoxan-2-yl]oxy-5-hydroxy-2-methoxy-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 102394562
[(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-5-acetamido-2-(hydroxymethyl)-6-methoxy-4-phenylmethoxyoxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
CID 14860180
[(3R,6S)-3,4,5-triacetyloxy-6-[(2S,5S)-2-[(2R,5S)-2-methoxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-6-methyl-5-phenylmethoxy-4-[(2S,5S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 134831063

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[(2S,3R,4R,5S,6R)-3-acetamido-2-methoxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-3-yl]oxy-4,5-dibenzoyloxy-2-methyloxan-3-yl] benzoate?
The IUPAC name of [(2S,3S,4R,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[(2S,3R,4R,5S,6R)-3-acetamido-2-methoxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-3-yl]oxy-4,5-dibenzoyloxy-2-methyloxan-3-yl] benzoate (CID 15173467) is [(2S,3S,4R,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[(2S,3R,4R,5S,6R)-3-acetamido-2-methoxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-3-yl]oxy-4,5-dibenzoyloxy-2-methyloxan-3-yl] benzoate.
What is the SMILES notation for [(2S,3S,4R,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[(2S,3R,4R,5S,6R)-3-acetamido-2-methoxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-3-yl]oxy-4,5-dibenzoyloxy-2-methyloxan-3-yl] benzoate?
The canonical SMILES for [(2S,3S,4R,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[(2S,3R,4R,5S,6R)-3-acetamido-2-methoxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-3-yl]oxy-4,5-dibenzoyloxy-2-methyloxan-3-yl] benzoate is CO[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](O[C@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)[C@H]1NC(C)=O.
What is the InChIKey of [(2S,3S,4R,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[(2S,3R,4R,5S,6R)-3-acetamido-2-methoxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-3-yl]oxy-4,5-dibenzoyloxy-2-methyloxan-3-yl] benzoate?
The InChIKey is OVPBBISKPQSLBT-RVIUSTFPSA-N. The full InChI is InChI=1S/C62H67NO21/c1-36-49(80-57(68)43-26-16-9-17-27-43)53(81-58(69)44-28-18-10-19-29-44)55(82-59(70)45-30-20-11-21-31-45)61(75-36)84-56-54(77-40(5)67)51(76-39(4)66)47(35-73-38(3)65)79-62(56)83-52-48(63-37(2)64)60(71-6)78-46(34-72-32-41-22-12-7-13-23-41)50(52)74-33-42-24-14-8-15-25-42/h7-31,36,46-56,60-62H,32-35H2,1-6H3,(H,63,64)/t36-,46+,47+,48+,49-,50+,51-,52+,53+,54-,55+,56+,60-,61-,62+/m0/s1.
What are the key properties of [(2S,3S,4R,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[(2S,3R,4R,5S,6R)-3-acetamido-2-methoxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-3-yl]oxy-4,5-dibenzoyloxy-2-methyloxan-3-yl] benzoate?
[(2S,3S,4R,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[(2S,3R,4R,5S,6R)-3-acetamido-2-methoxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-3-yl]oxy-4,5-dibenzoyloxy-2-methyloxan-3-yl] benzoate has a molecular weight of 1162.20 g/mol, XLogP of 6.01, 23 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[(2S,3R,4R,5S,6R)-3-acetamido-2-methoxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-3-yl]oxy-4,5-dibenzoyloxy-2-methyloxan-3-yl] benzoate is sourced from PubChem (CID 15173467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).