(2S,3R,4R,5S,6R)-2,3,4,5,6-pentabenzyl-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(2-hydroxy-1,3-diphenylpropan-2-yl)-5-phenylmethoxyoxane-3,4-diol

C68H70O11 — CID 141400008

IUPAC(2S,3R,4R,5S,6R)-2,3,4,5,6-pentabenzyl-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(2-hydroxy-1,3-diphenylpropan-2-yl)-5-phenylmethoxyoxane-3,4-diol
SMILESOC[C@H]1OC(CO)(O[C@]2(Cc3ccccc3)O[C@](Cc3ccccc3)(C(O)(Cc3ccccc3)Cc3ccccc3)[C@@](Cc3ccccc3)(OCc3ccccc3)[C@@](O)(Cc3ccccc3)[C@]2(O)Cc2ccccc2)[C@@H](O)[C@@H]1O
InChIInChI=1S/C68H70O11/c69-48-59-60(71)61(72)63(50-70,77-59)78-68(47-57-37-21-7-22-38-57)65(75,44-54-31-15-4-16-32-54)64(74,43-53-29-13-3-14-30-53)67(46-56-35-19-6-20-36-56,76-49-58-39-23-8-24-40-58)66(79-68,45-55-33-17-5-18-34-55)62(73,41-51-25-9-1-10-26-51)42-52-27-11-2-12-28-52/h1-40,59-61,69-75H,41-50H2/t59-,60-,61+,63?,64-,65-,66-,67+,68-/m1/s1
InChIKeyGHZPVASAHWRXRT-RXCRHYJZSA-N
MW1063.30 g/mol
LogP8.12
Rot. Bonds22

About (2S,3R,4R,5S,6R)-2,3,4,5,6-pentabenzyl-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(2-hydroxy-1,3-diphenylpropan-2-yl)-5-phenylmethoxyoxane-3,4-diol

(2S,3R,4R,5S,6R)-2,3,4,5,6-pentabenzyl-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(2-hydroxy-1,3-diphenylpropan-2-yl)-5-phenylmethoxyoxane-3,4-diol (PubChem CID 141400008) has the molecular formula C68H70O11 and a molecular weight of 1063.30 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2,3,4,5,6-pentabenzyl-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(2-hydroxy-1,3-diphenylpropan-2-yl)-5-phenylmethoxyoxane-3,4-diol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2,3,4,5,6-pentabenzyl-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(2-hydroxy-1,3-diphenylpropan-2-yl)-5-phenylmethoxyoxane-3,4-diol
PubChem CID141400008
Molecular FormulaC68H70O11
Molecular Weight1063.30 g/mol
Exact Mass1062.49
IUPAC Name(2S,3R,4R,5S,6R)-2,3,4,5,6-pentabenzyl-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(2-hydroxy-1,3-diphenylpropan-2-yl)-5-phenylmethoxyoxane-3,4-diol
SMILESOC[C@H]1OC(CO)(O[C@]2(Cc3ccccc3)O[C@](Cc3ccccc3)(C(O)(Cc3ccccc3)Cc3ccccc3)[C@@](Cc3ccccc3)(OCc3ccccc3)[C@@](O)(Cc3ccccc3)[C@]2(O)Cc2ccccc2)[C@@H](O)[C@@H]1O
InChIInChI=1S/C68H70O11/c69-48-59-60(71)61(72)63(50-70,77-59)78-68(47-57-37-21-7-22-38-57)65(75,44-54-31-15-4-16-32-54)64(74,43-53-29-13-3-14-30-53)67(46-56-35-19-6-20-36-56,76-49-58-39-23-8-24-40-58)66(79-68,45-55-33-17-5-18-34-55)62(73,41-51-25-9-1-10-26-51)42-52-27-11-2-12-28-52/h1-40,59-61,69-75H,41-50H2/t59-,60-,61+,63?,64-,65-,66-,67+,68-/m1/s1
InChIKeyGHZPVASAHWRXRT-RXCRHYJZSA-N
XLogP8.12
TPSA178.53 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms79
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001063.30
LogP ≤ 58.12
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Analyze (2S,3R,4R,5S,6R)-2,3,4,5,6-pentabenzyl-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(2-hydroxy-1,3-diphenylpropan-2-yl)-5-phenylmethoxyoxane-3,4-diol with MolForge

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Related Compounds

(2R,3R,4S,5R)-4,5,6-tribenzyl-6-fluoro-2-(hydroxymethyl)-5-phenylmethoxyoxane-3,4-diol
CID 18667412
(2R,3S,4S,5R,6R)-2-(benzylperoxymethyl)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxyoxane-3,4,5-triol
CID 88717516
(3S,4R,5S)-2-benzyl-5-(hydroxymethyl)oxolane-2,3,4-triol
CID 142629851
phenyl-[(3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)-3-phenylmethoxyoxan-2-yl]methanone
CID 151034583
(2R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,3,4,5-pentol
CID 142629046
(2S,3R,4R,5S,6R)-3-amino-2-benzyl-6-(hydroxymethyl)oxane-2,4,5-triol
CID 140974185
(3S,4S,5R)-2-ethoxy-2,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 54008536
(2S,3S,4S,5R,6S)-6-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxyoxane-2,3,4,5-tetrol
CID 163199414
(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 173264286
(3S,4R,5R,6S)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 156614239
(2R,3S,4S,5S,6S)-2-[(2S,3R,4R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 94011386
(3R,4S,5R,6R)-2-[(2S,3S,4S,5S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 6326101

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2,3,4,5,6-pentabenzyl-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(2-hydroxy-1,3-diphenylpropan-2-yl)-5-phenylmethoxyoxane-3,4-diol?
The IUPAC name of (2S,3R,4R,5S,6R)-2,3,4,5,6-pentabenzyl-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(2-hydroxy-1,3-diphenylpropan-2-yl)-5-phenylmethoxyoxane-3,4-diol (CID 141400008) is (2S,3R,4R,5S,6R)-2,3,4,5,6-pentabenzyl-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(2-hydroxy-1,3-diphenylpropan-2-yl)-5-phenylmethoxyoxane-3,4-diol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2,3,4,5,6-pentabenzyl-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(2-hydroxy-1,3-diphenylpropan-2-yl)-5-phenylmethoxyoxane-3,4-diol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2,3,4,5,6-pentabenzyl-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(2-hydroxy-1,3-diphenylpropan-2-yl)-5-phenylmethoxyoxane-3,4-diol is OC[C@H]1OC(CO)(O[C@]2(Cc3ccccc3)O[C@](Cc3ccccc3)(C(O)(Cc3ccccc3)Cc3ccccc3)[C@@](Cc3ccccc3)(OCc3ccccc3)[C@@](O)(Cc3ccccc3)[C@]2(O)Cc2ccccc2)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R,4R,5S,6R)-2,3,4,5,6-pentabenzyl-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(2-hydroxy-1,3-diphenylpropan-2-yl)-5-phenylmethoxyoxane-3,4-diol?
The InChIKey is GHZPVASAHWRXRT-RXCRHYJZSA-N. The full InChI is InChI=1S/C68H70O11/c69-48-59-60(71)61(72)63(50-70,77-59)78-68(47-57-37-21-7-22-38-57)65(75,44-54-31-15-4-16-32-54)64(74,43-53-29-13-3-14-30-53)67(46-56-35-19-6-20-36-56,76-49-58-39-23-8-24-40-58)66(79-68,45-55-33-17-5-18-34-55)62(73,41-51-25-9-1-10-26-51)42-52-27-11-2-12-28-52/h1-40,59-61,69-75H,41-50H2/t59-,60-,61+,63?,64-,65-,66-,67+,68-/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2,3,4,5,6-pentabenzyl-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(2-hydroxy-1,3-diphenylpropan-2-yl)-5-phenylmethoxyoxane-3,4-diol?
(2S,3R,4R,5S,6R)-2,3,4,5,6-pentabenzyl-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(2-hydroxy-1,3-diphenylpropan-2-yl)-5-phenylmethoxyoxane-3,4-diol has a molecular weight of 1063.30 g/mol, XLogP of 8.12, 22 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2,3,4,5,6-pentabenzyl-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(2-hydroxy-1,3-diphenylpropan-2-yl)-5-phenylmethoxyoxane-3,4-diol is sourced from PubChem (CID 141400008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).