[(3S,4S,6R)-4-[(2S,4R,5S)-3-acetamido-5-[(2R,4S,5R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxy-6-ethyl-4-methyloxan-2-yl]oxy-5-benzoyloxy-6-[(3S,4S,6R)-5-benzoyloxy-2-ethyl-4-methyl-6-phenylmethoxyoxan-3-yl]oxy-3-hydroxyoxan-2-yl]methyl benzoate

C65H79NO22 — CID 90352140

IUPAC[(3S,4S,6R)-4-[(2S,4R,5S)-3-acetamido-5-[(2R,4S,5R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxy-6-ethyl-4-methyloxan-2-yl]oxy-5-benzoyloxy-6-[(3S,4S,6R)-5-benzoyloxy-2-ethyl-4-methyl-6-phenylmethoxyoxan-3-yl]oxy-3-hydroxyoxan-2-yl]methyl benzoate
SMILESCCC1O[C@@H](O[C@@H]2C(OC(=O)c3ccccc3)[C@H](O[C@@H]3C(CC)O[C@@H](OCc4ccccc4)C(OC(=O)c4ccccc4)[C@H]3C)OC(COC(=O)c3ccccc3)[C@@H]2O)C(NC(C)=O)[C@@H](C)[C@@H]1O[C@@H]1OC(COC(C)=O)[C@H](OC(C)=O)[C@H](C)C1OC(C)=O
InChIInChI=1S/C65H79NO22/c1-10-46-52(86-64-56(79-41(9)70)37(5)54(78-40(8)69)49(83-64)34-75-39(7)68)35(3)50(66-38(6)67)62(80-46)88-57-51(71)48(33-76-59(72)43-26-18-13-19-27-43)82-65(58(57)85-61(74)45-30-22-15-23-31-45)87-53-36(4)55(84-60(73)44-28-20-14-21-29-44)63(81-47(53)11-2)77-32-42-24-16-12-17-25-42/h12-31,35-37,46-58,62-65,71H,10-11,32-34H2,1-9H3,(H,66,67)/t35-,36+,37+,46?,47?,48?,49?,50?,51+,52+,53+,54-,55?,56?,57+,58?,62+,63-,64+,65+/m1/s1
InChIKeyWERJBNNMMMYDBG-NGOTWMKCSA-N
MW1226.33 g/mol
LogP6.59
Rot. Bonds23

About [(3S,4S,6R)-4-[(2S,4R,5S)-3-acetamido-5-[(2R,4S,5R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxy-6-ethyl-4-methyloxan-2-yl]oxy-5-benzoyloxy-6-[(3S,4S,6R)-5-benzoyloxy-2-ethyl-4-methyl-6-phenylmethoxyoxan-3-yl]oxy-3-hydroxyoxan-2-yl]methyl benzoate

[(3S,4S,6R)-4-[(2S,4R,5S)-3-acetamido-5-[(2R,4S,5R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxy-6-ethyl-4-methyloxan-2-yl]oxy-5-benzoyloxy-6-[(3S,4S,6R)-5-benzoyloxy-2-ethyl-4-methyl-6-phenylmethoxyoxan-3-yl]oxy-3-hydroxyoxan-2-yl]methyl benzoate (PubChem CID 90352140) has the molecular formula C65H79NO22 and a molecular weight of 1226.33 g/mol. Its IUPAC name is [(3S,4S,6R)-4-[(2S,4R,5S)-3-acetamido-5-[(2R,4S,5R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxy-6-ethyl-4-methyloxan-2-yl]oxy-5-benzoyloxy-6-[(3S,4S,6R)-5-benzoyloxy-2-ethyl-4-methyl-6-phenylmethoxyoxan-3-yl]oxy-3-hydroxyoxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(3S,4S,6R)-4-[(2S,4R,5S)-3-acetamido-5-[(2R,4S,5R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxy-6-ethyl-4-methyloxan-2-yl]oxy-5-benzoyloxy-6-[(3S,4S,6R)-5-benzoyloxy-2-ethyl-4-methyl-6-phenylmethoxyoxan-3-yl]oxy-3-hydroxyoxan-2-yl]methyl benzoate
PubChem CID90352140
Molecular FormulaC65H79NO22
Molecular Weight1226.33 g/mol
Exact Mass1225.51
IUPAC Name[(3S,4S,6R)-4-[(2S,4R,5S)-3-acetamido-5-[(2R,4S,5R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxy-6-ethyl-4-methyloxan-2-yl]oxy-5-benzoyloxy-6-[(3S,4S,6R)-5-benzoyloxy-2-ethyl-4-methyl-6-phenylmethoxyoxan-3-yl]oxy-3-hydroxyoxan-2-yl]methyl benzoate
SMILESCCC1O[C@@H](O[C@@H]2C(OC(=O)c3ccccc3)[C@H](O[C@@H]3C(CC)O[C@@H](OCc4ccccc4)C(OC(=O)c4ccccc4)[C@H]3C)OC(COC(=O)c3ccccc3)[C@@H]2O)C(NC(C)=O)[C@@H](C)[C@@H]1O[C@@H]1OC(COC(C)=O)[C@H](OC(C)=O)[C@H](C)C1OC(C)=O
InChIInChI=1S/C65H79NO22/c1-10-46-52(86-64-56(79-41(9)70)37(5)54(78-40(8)69)49(83-64)34-75-39(7)68)35(3)50(66-38(6)67)62(80-46)88-57-51(71)48(33-76-59(72)43-26-18-13-19-27-43)82-65(58(57)85-61(74)45-30-22-15-23-31-45)87-53-36(4)55(84-60(73)44-28-20-14-21-29-44)63(81-47(53)11-2)77-32-42-24-16-12-17-25-42/h12-31,35-37,46-58,62-65,71H,10-11,32-34H2,1-9H3,(H,66,67)/t35-,36+,37+,46?,47?,48?,49?,50?,51+,52+,53+,54-,55?,56?,57+,58?,62+,63-,64+,65+/m1/s1
InChIKeyWERJBNNMMMYDBG-NGOTWMKCSA-N
XLogP6.59
TPSA280.97 Ų
H-Bond Donors2
H-Bond Acceptors22
Rotatable Bonds23
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001226.33
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze [(3S,4S,6R)-4-[(2S,4R,5S)-3-acetamido-5-[(2R,4S,5R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxy-6-ethyl-4-methyloxan-2-yl]oxy-5-benzoyloxy-6-[(3S,4S,6R)-5-benzoyloxy-2-ethyl-4-methyl-6-phenylmethoxyoxan-3-yl]oxy-3-hydroxyoxan-2-yl]methyl benzoate with MolForge

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Related Compounds

[(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-5-benzoyloxy-3-(4-chlorobenzoyl)oxy-6-[(4-chlorobenzoyl)oxymethyl]oxan-2-yl]oxy-4,5-bis[(4-chlorobenzoyl)oxy]-6-phenylmethoxyoxan-2-yl]methyl 4-chlorobenzoate
CID 71618606
[(2R,3R,4R,5S,6S)-5-acetamido-2-[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]-3-hydroxy-6-phenylmethoxyoxan-4-yl] benzoate
CID 163073072
(5-acetamido-4-benzoyloxy-3-hydroxy-6-phenylmethoxyoxan-2-yl)methyl benzoate
CID 4251848
[(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-phenylmethoxyoxan-4-yl]oxyoxan-2-yl]methyl acetate
CID 11274104
[(2S,3S,4S,5S,6R)-6-[(2R,3S,4R,5S,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
CID 124631491
[(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,3S,4S,5S,6S)-5-benzoyloxy-2-(fluoromethyl)-6-phenylmethoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-4-yl] benzoate
CID 11051090
[(2R,3R,4S,5R,6S)-6-[(2R,3S,4S,5R,6S)-2-(acetyloxymethyl)-6-[(2R,3S,4S,5R,6S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[(2R,3S,4S,5R,6R)-4,5,6-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-3-hydroxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl benzoate
CID 132527544
[(3S,4S,6S)-5-acetyloxy-6-[(2S,4S,5S)-3-acetyloxy-2-[(3S,4S,6S)-5-acetyloxy-2-(acetyloxymethyl)-6-[(2R,4S,5R)-6-ethyl-4,5-dimethyl-2-phenylmethoxyoxan-3-yl]oxy-3-methyloxan-4-yl]oxy-6-(acetyloxymethyl)-5-methyloxan-4-yl]oxy-4-[(2S,4S,5R)-3-acetyloxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-3-methyloxan-2-yl]methyl acetate
CID 58283939
9-[3-acetyloxy-6-[[3,5-dibenzoyloxy-6-(benzoyloxymethyl)-4-methyloxan-2-yl]oxymethyl]-5-hydroxy-4-[3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxynonanoic acid
CID 90392181
[(2R,3S,4R,5R,6R)-5-acetamido-3-acetyloxy-4,6-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 131698609
[(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

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,6R)-4-[(2S,4R,5S)-3-acetamido-5-[(2R,4S,5R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxy-6-ethyl-4-methyloxan-2-yl]oxy-5-benzoyloxy-6-[(3S,4S,6R)-5-benzoyloxy-2-ethyl-4-methyl-6-phenylmethoxyoxan-3-yl]oxy-3-hydroxyoxan-2-yl]methyl benzoate?
The IUPAC name of [(3S,4S,6R)-4-[(2S,4R,5S)-3-acetamido-5-[(2R,4S,5R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxy-6-ethyl-4-methyloxan-2-yl]oxy-5-benzoyloxy-6-[(3S,4S,6R)-5-benzoyloxy-2-ethyl-4-methyl-6-phenylmethoxyoxan-3-yl]oxy-3-hydroxyoxan-2-yl]methyl benzoate (CID 90352140) is [(3S,4S,6R)-4-[(2S,4R,5S)-3-acetamido-5-[(2R,4S,5R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxy-6-ethyl-4-methyloxan-2-yl]oxy-5-benzoyloxy-6-[(3S,4S,6R)-5-benzoyloxy-2-ethyl-4-methyl-6-phenylmethoxyoxan-3-yl]oxy-3-hydroxyoxan-2-yl]methyl benzoate.
What is the SMILES notation for [(3S,4S,6R)-4-[(2S,4R,5S)-3-acetamido-5-[(2R,4S,5R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxy-6-ethyl-4-methyloxan-2-yl]oxy-5-benzoyloxy-6-[(3S,4S,6R)-5-benzoyloxy-2-ethyl-4-methyl-6-phenylmethoxyoxan-3-yl]oxy-3-hydroxyoxan-2-yl]methyl benzoate?
The canonical SMILES for [(3S,4S,6R)-4-[(2S,4R,5S)-3-acetamido-5-[(2R,4S,5R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxy-6-ethyl-4-methyloxan-2-yl]oxy-5-benzoyloxy-6-[(3S,4S,6R)-5-benzoyloxy-2-ethyl-4-methyl-6-phenylmethoxyoxan-3-yl]oxy-3-hydroxyoxan-2-yl]methyl benzoate is CCC1O[C@@H](O[C@@H]2C(OC(=O)c3ccccc3)[C@H](O[C@@H]3C(CC)O[C@@H](OCc4ccccc4)C(OC(=O)c4ccccc4)[C@H]3C)OC(COC(=O)c3ccccc3)[C@@H]2O)C(NC(C)=O)[C@@H](C)[C@@H]1O[C@@H]1OC(COC(C)=O)[C@H](OC(C)=O)[C@H](C)C1OC(C)=O.
What is the InChIKey of [(3S,4S,6R)-4-[(2S,4R,5S)-3-acetamido-5-[(2R,4S,5R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxy-6-ethyl-4-methyloxan-2-yl]oxy-5-benzoyloxy-6-[(3S,4S,6R)-5-benzoyloxy-2-ethyl-4-methyl-6-phenylmethoxyoxan-3-yl]oxy-3-hydroxyoxan-2-yl]methyl benzoate?
The InChIKey is WERJBNNMMMYDBG-NGOTWMKCSA-N. The full InChI is InChI=1S/C65H79NO22/c1-10-46-52(86-64-56(79-41(9)70)37(5)54(78-40(8)69)49(83-64)34-75-39(7)68)35(3)50(66-38(6)67)62(80-46)88-57-51(71)48(33-76-59(72)43-26-18-13-19-27-43)82-65(58(57)85-61(74)45-30-22-15-23-31-45)87-53-36(4)55(84-60(73)44-28-20-14-21-29-44)63(81-47(53)11-2)77-32-42-24-16-12-17-25-42/h12-31,35-37,46-58,62-65,71H,10-11,32-34H2,1-9H3,(H,66,67)/t35-,36+,37+,46?,47?,48?,49?,50?,51+,52+,53+,54-,55?,56?,57+,58?,62+,63-,64+,65+/m1/s1.
What are the key properties of [(3S,4S,6R)-4-[(2S,4R,5S)-3-acetamido-5-[(2R,4S,5R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxy-6-ethyl-4-methyloxan-2-yl]oxy-5-benzoyloxy-6-[(3S,4S,6R)-5-benzoyloxy-2-ethyl-4-methyl-6-phenylmethoxyoxan-3-yl]oxy-3-hydroxyoxan-2-yl]methyl benzoate?
[(3S,4S,6R)-4-[(2S,4R,5S)-3-acetamido-5-[(2R,4S,5R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxy-6-ethyl-4-methyloxan-2-yl]oxy-5-benzoyloxy-6-[(3S,4S,6R)-5-benzoyloxy-2-ethyl-4-methyl-6-phenylmethoxyoxan-3-yl]oxy-3-hydroxyoxan-2-yl]methyl benzoate has a molecular weight of 1226.33 g/mol, XLogP of 6.59, 23 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,6R)-4-[(2S,4R,5S)-3-acetamido-5-[(2R,4S,5R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxy-6-ethyl-4-methyloxan-2-yl]oxy-5-benzoyloxy-6-[(3S,4S,6R)-5-benzoyloxy-2-ethyl-4-methyl-6-phenylmethoxyoxan-3-yl]oxy-3-hydroxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 90352140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).