[4-[[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-[[(2S,3R,4S,5R,6R)-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-5-phenylmethoxy-3-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-4-prop-2-enoxycarbonyloxyoxan-2-yl]oxymethyl]-5-phenylmethoxyoxan-2-yl]oxymethyl]phenyl]methyl benzoate

C78H76O19S — CID 45273867

IUPAC[4-[[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-[[(2S,3R,4S,5R,6R)-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-5-phenylmethoxy-3-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-4-prop-2-enoxycarbonyloxyoxan-2-yl]oxymethyl]-5-phenylmethoxyoxan-2-yl]oxymethyl]phenyl]methyl benzoate
SMILESC=CCOC(=O)O[C@@H]1[C@@H](O[C@H](CSc2ccccc2)c2ccccc2)[C@@H](OC[C@H]2O[C@@H](OCc3ccc(COC(=O)c4ccccc4)cc3)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OCc2ccccc2)O[C@H](COC(=O)OCC2c3ccccc3-c3ccccc32)[C@H]1OCc1ccccc1
InChIInChI=1S/C78H76O19S/c1-4-42-84-78(83)97-71-69(86-44-54-26-12-6-13-27-54)66(49-91-77(82)90-47-64-62-36-22-20-34-60(62)61-35-21-23-37-63(61)64)96-76(73(71)94-67(57-28-14-7-15-29-57)50-98-59-32-18-9-19-33-59)89-48-65-68(85-43-53-24-10-5-11-25-53)70(92-51(2)79)72(93-52(3)80)75(95-65)88-46-56-40-38-55(39-41-56)45-87-74(81)58-30-16-8-17-31-58/h4-41,64-73,75-76H,1,42-50H2,2-3H3/t65-,66-,67-,68-,69-,70+,71+,72-,73-,75-,76+/m1/s1
InChIKeyHDBXHNKUXXCSPN-PCZNWCBNSA-N
MW1349.51 g/mol
LogP13.65
Rot. Bonds30

About [4-[[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-[[(2S,3R,4S,5R,6R)-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-5-phenylmethoxy-3-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-4-prop-2-enoxycarbonyloxyoxan-2-yl]oxymethyl]-5-phenylmethoxyoxan-2-yl]oxymethyl]phenyl]methyl benzoate

[4-[[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-[[(2S,3R,4S,5R,6R)-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-5-phenylmethoxy-3-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-4-prop-2-enoxycarbonyloxyoxan-2-yl]oxymethyl]-5-phenylmethoxyoxan-2-yl]oxymethyl]phenyl]methyl benzoate (PubChem CID 45273867) has the molecular formula C78H76O19S and a molecular weight of 1349.51 g/mol. Its IUPAC name is [4-[[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-[[(2S,3R,4S,5R,6R)-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-5-phenylmethoxy-3-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-4-prop-2-enoxycarbonyloxyoxan-2-yl]oxymethyl]-5-phenylmethoxyoxan-2-yl]oxymethyl]phenyl]methyl benzoate.

Molecular Properties

Compound Name[4-[[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-[[(2S,3R,4S,5R,6R)-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-5-phenylmethoxy-3-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-4-prop-2-enoxycarbonyloxyoxan-2-yl]oxymethyl]-5-phenylmethoxyoxan-2-yl]oxymethyl]phenyl]methyl benzoate
PubChem CID45273867
Molecular FormulaC78H76O19S
Molecular Weight1349.51 g/mol
Exact Mass1348.47
IUPAC Name[4-[[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-[[(2S,3R,4S,5R,6R)-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-5-phenylmethoxy-3-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-4-prop-2-enoxycarbonyloxyoxan-2-yl]oxymethyl]-5-phenylmethoxyoxan-2-yl]oxymethyl]phenyl]methyl benzoate
SMILESC=CCOC(=O)O[C@@H]1[C@@H](O[C@H](CSc2ccccc2)c2ccccc2)[C@@H](OC[C@H]2O[C@@H](OCc3ccc(COC(=O)c4ccccc4)cc3)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OCc2ccccc2)O[C@H](COC(=O)OCC2c3ccccc3-c3ccccc32)[C@H]1OCc1ccccc1
InChIInChI=1S/C78H76O19S/c1-4-42-84-78(83)97-71-69(86-44-54-26-12-6-13-27-54)66(49-91-77(82)90-47-64-62-36-22-20-34-60(62)61-35-21-23-37-63(61)64)96-76(73(71)94-67(57-28-14-7-15-29-57)50-98-59-32-18-9-19-33-59)89-48-65-68(85-43-53-24-10-5-11-25-53)70(92-51(2)79)72(93-52(3)80)75(95-65)88-46-56-40-38-55(39-41-56)45-87-74(81)58-30-16-8-17-31-58/h4-41,64-73,75-76H,1,42-50H2,2-3H3/t65-,66-,67-,68-,69-,70+,71+,72-,73-,75-,76+/m1/s1
InChIKeyHDBXHNKUXXCSPN-PCZNWCBNSA-N
XLogP13.65
TPSA214.57 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds30
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001349.51
LogP ≤ 513.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze [4-[[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-[[(2S,3R,4S,5R,6R)-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-5-phenylmethoxy-3-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-4-prop-2-enoxycarbonyloxyoxan-2-yl]oxymethyl]-5-phenylmethoxyoxan-2-yl]oxymethyl]phenyl]methyl benzoate with MolForge

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Related Compounds

[4,5-Bis(phenylmethoxy)-6-phenylsulfanyl-3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2,3,4,5,6-pentafluorobenzoate
CID 73409045
Bn(-2)[Bn(-3)][Bn(-4)][Bn(-6)]Gal(a1-3)[Bz(-2)][Bz(-6)]Gal4Ac(b)-SEt
CID 10581836
[3,4-Dibenzoyloxy-6-[6-methyl-2-(4-methylphenyl)sulfanyl-5-(naphthalen-2-ylmethoxy)-4-phenylmethoxyoxan-3-yl]oxy-5-(trifluoromethyl)oxan-2-yl]methyl benzoate
CID 175999130
[(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-3-benzoyloxy-2-(dicyclohexylmethylsulfanyl)-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 10677517
[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-2-[[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-3-benzoyloxy-4,5-bis(phenylmethoxy)oxan-2-yl]oxymethyl]-5-benzoyloxy-6-(dicyclohexylmethylsulfanyl)-3-hydroxyoxan-4-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 10820373
[(2R,3R,4R,5R,6S)-4,5-dibenzoyloxy-6-methoxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanyloxan-2-yl]methyl benzoate
CID 11239903
Bn(-2)[Bn(-3)][Bn(-4)][Bn(-6)]Hex(?1-6)[Bz(-2)][Bz(-3)][Bz(-4)]Hex-SEt
CID 14505031
[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[(2R,3R,4S,5R,6S)-6-(4-methylphenyl)sulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-2-yl]methyl benzoate
CID 16150539
2-(4,5-bis(benzyloxy)-6-(benzyloxymethyl)-2-(phenylthio)tetrahydro-2H-pyran-3-yloxy)-6-(phenylcarbonyloxymethyl)tetrahydro-2H-pyran-3,4,5-triyl tribenzoate
CID 16210721
[(2R,3R,4R,5R,6S)-4,5-dibenzoyloxy-6-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanyloxan-2-yl]methyl benzoate
CID 23245222
[(2R,3S,4S,5R,6S)-6-(4-methylphenyl)sulfanyl-3,4,5-tris[(2,4,6-trimethylbenzoyl)oxy]oxan-2-yl]methyl 2,4,6-trimethylbenzoate
CID 44603946
Phenyl-(2,3,4-tri-O-acetyl-6-O-[18O0;1]-benzoyl-[6-18O0;1]-beta-D-galactopyranosyl)-1,4-(2,3,6-tri-O-acetyl-1-thio-beta-D-glucopyranoside)
CID 45100517

Frequently Asked Questions

What is the IUPAC name of [4-[[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-[[(2S,3R,4S,5R,6R)-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-5-phenylmethoxy-3-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-4-prop-2-enoxycarbonyloxyoxan-2-yl]oxymethyl]-5-phenylmethoxyoxan-2-yl]oxymethyl]phenyl]methyl benzoate?
The IUPAC name of [4-[[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-[[(2S,3R,4S,5R,6R)-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-5-phenylmethoxy-3-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-4-prop-2-enoxycarbonyloxyoxan-2-yl]oxymethyl]-5-phenylmethoxyoxan-2-yl]oxymethyl]phenyl]methyl benzoate (CID 45273867) is [4-[[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-[[(2S,3R,4S,5R,6R)-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-5-phenylmethoxy-3-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-4-prop-2-enoxycarbonyloxyoxan-2-yl]oxymethyl]-5-phenylmethoxyoxan-2-yl]oxymethyl]phenyl]methyl benzoate.
What is the SMILES notation for [4-[[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-[[(2S,3R,4S,5R,6R)-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-5-phenylmethoxy-3-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-4-prop-2-enoxycarbonyloxyoxan-2-yl]oxymethyl]-5-phenylmethoxyoxan-2-yl]oxymethyl]phenyl]methyl benzoate?
The canonical SMILES for [4-[[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-[[(2S,3R,4S,5R,6R)-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-5-phenylmethoxy-3-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-4-prop-2-enoxycarbonyloxyoxan-2-yl]oxymethyl]-5-phenylmethoxyoxan-2-yl]oxymethyl]phenyl]methyl benzoate is C=CCOC(=O)O[C@@H]1[C@@H](O[C@H](CSc2ccccc2)c2ccccc2)[C@@H](OC[C@H]2O[C@@H](OCc3ccc(COC(=O)c4ccccc4)cc3)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OCc2ccccc2)O[C@H](COC(=O)OCC2c3ccccc3-c3ccccc32)[C@H]1OCc1ccccc1.
What is the InChIKey of [4-[[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-[[(2S,3R,4S,5R,6R)-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-5-phenylmethoxy-3-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-4-prop-2-enoxycarbonyloxyoxan-2-yl]oxymethyl]-5-phenylmethoxyoxan-2-yl]oxymethyl]phenyl]methyl benzoate?
The InChIKey is HDBXHNKUXXCSPN-PCZNWCBNSA-N. The full InChI is InChI=1S/C78H76O19S/c1-4-42-84-78(83)97-71-69(86-44-54-26-12-6-13-27-54)66(49-91-77(82)90-47-64-62-36-22-20-34-60(62)61-35-21-23-37-63(61)64)96-76(73(71)94-67(57-28-14-7-15-29-57)50-98-59-32-18-9-19-33-59)89-48-65-68(85-43-53-24-10-5-11-25-53)70(92-51(2)79)72(93-52(3)80)75(95-65)88-46-56-40-38-55(39-41-56)45-87-74(81)58-30-16-8-17-31-58/h4-41,64-73,75-76H,1,42-50H2,2-3H3/t65-,66-,67-,68-,69-,70+,71+,72-,73-,75-,76+/m1/s1.
What are the key properties of [4-[[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-[[(2S,3R,4S,5R,6R)-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-5-phenylmethoxy-3-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-4-prop-2-enoxycarbonyloxyoxan-2-yl]oxymethyl]-5-phenylmethoxyoxan-2-yl]oxymethyl]phenyl]methyl benzoate?
[4-[[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-[[(2S,3R,4S,5R,6R)-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-5-phenylmethoxy-3-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-4-prop-2-enoxycarbonyloxyoxan-2-yl]oxymethyl]-5-phenylmethoxyoxan-2-yl]oxymethyl]phenyl]methyl benzoate has a molecular weight of 1349.51 g/mol, XLogP of 13.65, 30 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-[[(2S,3R,4S,5R,6R)-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-5-phenylmethoxy-3-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-4-prop-2-enoxycarbonyloxyoxan-2-yl]oxymethyl]-5-phenylmethoxyoxan-2-yl]oxymethyl]phenyl]methyl benzoate is sourced from PubChem (CID 45273867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).