[(2R,3S,4S,5R,6S)-3-acetyloxy-5-benzoyloxy-6-ethylsulfanyl-4-[(2R,3R,4S,5R,6R)-4-hydroxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate

C51H54O13S — CID 134878438

IUPAC[(2R,3S,4S,5R,6S)-3-acetyloxy-5-benzoyloxy-6-ethylsulfanyl-4-[(2R,3R,4S,5R,6R)-4-hydroxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate
SMILESCCS[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@H](OC(C)=O)[C@H](O[C@H]2O[C@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@H](O)[C@H]2OCc2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C51H54O13S/c1-3-65-51-47(63-49(55)39-27-17-8-18-28-39)46(44(60-34(2)52)41(62-51)33-59-48(54)38-25-15-7-16-26-38)64-50-45(58-31-37-23-13-6-14-24-37)42(53)43(57-30-36-21-11-5-12-22-36)40(61-50)32-56-29-35-19-9-4-10-20-35/h4-28,40-47,50-51,53H,3,29-33H2,1-2H3/t40-,41-,42+,43+,44+,45-,46+,47-,50-,51+/m1/s1
InChIKeyZUTOPKUMHHLSFP-SFPFMADKSA-N
MW907.05 g/mol
LogP7.34
Rot. Bonds20

About [(2R,3S,4S,5R,6S)-3-acetyloxy-5-benzoyloxy-6-ethylsulfanyl-4-[(2R,3R,4S,5R,6R)-4-hydroxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate

[(2R,3S,4S,5R,6S)-3-acetyloxy-5-benzoyloxy-6-ethylsulfanyl-4-[(2R,3R,4S,5R,6R)-4-hydroxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate (PubChem CID 134878438) has the molecular formula C51H54O13S and a molecular weight of 907.05 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-3-acetyloxy-5-benzoyloxy-6-ethylsulfanyl-4-[(2R,3R,4S,5R,6R)-4-hydroxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-3-acetyloxy-5-benzoyloxy-6-ethylsulfanyl-4-[(2R,3R,4S,5R,6R)-4-hydroxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate
PubChem CID134878438
Molecular FormulaC51H54O13S
Molecular Weight907.05 g/mol
Exact Mass906.33
IUPAC Name[(2R,3S,4S,5R,6S)-3-acetyloxy-5-benzoyloxy-6-ethylsulfanyl-4-[(2R,3R,4S,5R,6R)-4-hydroxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate
SMILESCCS[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@H](OC(C)=O)[C@H](O[C@H]2O[C@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@H](O)[C@H]2OCc2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C51H54O13S/c1-3-65-51-47(63-49(55)39-27-17-8-18-28-39)46(44(60-34(2)52)41(62-51)33-59-48(54)38-25-15-7-16-26-38)64-50-45(58-31-37-23-13-6-14-24-37)42(53)43(57-30-36-21-11-5-12-22-36)40(61-50)32-56-29-35-19-9-4-10-20-35/h4-28,40-47,50-51,53H,3,29-33H2,1-2H3/t40-,41-,42+,43+,44+,45-,46+,47-,50-,51+/m1/s1
InChIKeyZUTOPKUMHHLSFP-SFPFMADKSA-N
XLogP7.34
TPSA154.51 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500907.05
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(2R,3S,4S,5R,6S)-3-acetyloxy-5-benzoyloxy-6-ethylsulfanyl-4-[(2R,3R,4S,5R,6R)-4-hydroxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate with MolForge

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Related Compounds

Sucrose octabenzoate
CID 25113553
beta-D-Glucopyranose, pentabenzoate
CID 11767681
methyl 4-[[(1R,2S,3S,4R)-5-benzyloxy-1-(benzyloxymethyl)-2,3-dihydroxy-4-[(4-methoxycarbonylphenyl)methoxy]pentoxy]methyl]benzoate
CID 3011267
methyl 4-[[(2R,3S,4S,5R)-2,5-dibenzyloxy-3,4-dihydroxy-6-[(4-methoxycarbonylphenyl)methoxy]hexoxy]methyl]benzoate
CID 3011282
(2R,3S,4S,5R,6S)-2-((Benzoyloxy)methyl)-6-(ethylthio)tetrahydro-2H-pyran-3,4,5-triyl tribenzoate
CID 11422317
octasodium;4-[[(1S,3S,6S,8S,11S,13S,16S,18S,21S,23S,26S,28S,31S,33S,36S,38S)-10,15,20,25,30,35,40-heptakis[(4-carboxylatophenyl)sulfanylmethyl]-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontan-5-yl]methylsulfanyl]benzoate
CID 44296934
[1-oxo-3-phenyl-7,8-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-6,7,8,8a-tetrahydro-4aH-pyrano[2,3-b][1,4]oxathiin-2-yl]-phenylmethanone
CID 44312702
(2S)-4-[(13R)-13-hydroxy-13-[(2R,5R)-5-[(2R,5R)-5-[(1S,5S)-5-hydroxy-1-[[(2R,3R,4S,5R,6R)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]methoxy]undecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
CID 76324363
Methyl 4-[[3,4-dihydroxy-5-[(4-methoxycarbonylphenyl)methoxy]-1,6-bis(phenylmethoxy)hexan-2-yl]oxymethyl]benzoate
CID 18358291
Methyl 4-[[3,4-dihydroxy-6-[(4-methoxycarbonylphenyl)methoxy]-2,5-bis(phenylmethoxy)hexoxy]methyl]benzoate
CID 18358372
Bis-(3-O-1-naphthoyl-beta-D-galactopyranosyl)sulfane
CID 25147708
Bis-[3-O-(4-methylbenzoyl)-beta-D-galactopyranosyl]sulfane
CID 25179327

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-3-acetyloxy-5-benzoyloxy-6-ethylsulfanyl-4-[(2R,3R,4S,5R,6R)-4-hydroxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3S,4S,5R,6S)-3-acetyloxy-5-benzoyloxy-6-ethylsulfanyl-4-[(2R,3R,4S,5R,6R)-4-hydroxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate (CID 134878438) is [(2R,3S,4S,5R,6S)-3-acetyloxy-5-benzoyloxy-6-ethylsulfanyl-4-[(2R,3R,4S,5R,6R)-4-hydroxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-3-acetyloxy-5-benzoyloxy-6-ethylsulfanyl-4-[(2R,3R,4S,5R,6R)-4-hydroxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-3-acetyloxy-5-benzoyloxy-6-ethylsulfanyl-4-[(2R,3R,4S,5R,6R)-4-hydroxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate is CCS[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@H](OC(C)=O)[C@H](O[C@H]2O[C@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@H](O)[C@H]2OCc2ccccc2)[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2R,3S,4S,5R,6S)-3-acetyloxy-5-benzoyloxy-6-ethylsulfanyl-4-[(2R,3R,4S,5R,6R)-4-hydroxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate?
The InChIKey is ZUTOPKUMHHLSFP-SFPFMADKSA-N. The full InChI is InChI=1S/C51H54O13S/c1-3-65-51-47(63-49(55)39-27-17-8-18-28-39)46(44(60-34(2)52)41(62-51)33-59-48(54)38-25-15-7-16-26-38)64-50-45(58-31-37-23-13-6-14-24-37)42(53)43(57-30-36-21-11-5-12-22-36)40(61-50)32-56-29-35-19-9-4-10-20-35/h4-28,40-47,50-51,53H,3,29-33H2,1-2H3/t40-,41-,42+,43+,44+,45-,46+,47-,50-,51+/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-3-acetyloxy-5-benzoyloxy-6-ethylsulfanyl-4-[(2R,3R,4S,5R,6R)-4-hydroxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate?
[(2R,3S,4S,5R,6S)-3-acetyloxy-5-benzoyloxy-6-ethylsulfanyl-4-[(2R,3R,4S,5R,6R)-4-hydroxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate has a molecular weight of 907.05 g/mol, XLogP of 7.34, 20 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S)-3-acetyloxy-5-benzoyloxy-6-ethylsulfanyl-4-[(2R,3R,4S,5R,6R)-4-hydroxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 134878438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).