[(3S,4R,5S)-3,4-dibenzoyloxy-5-[(2S,3R,4S,5R,6R)-4-benzoyloxy-2-[2-[3,4-bis(phenylmethoxy)phenyl]-4-oxo-5,7-bis(phenylmethoxy)chromen-3-yl]oxy-5-hydroxy-6-[[(2R,3R,4R,5S,6S)-3,4,5-tribenzoyloxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxyoxolan-3-yl]methyl benzoate

C109H90O27 — CID 53362995

IUPAC[(3S,4R,5S)-3,4-dibenzoyloxy-5-[(2S,3R,4S,5R,6R)-4-benzoyloxy-2-[2-[3,4-bis(phenylmethoxy)phenyl]-4-oxo-5,7-bis(phenylmethoxy)chromen-3-yl]oxy-5-hydroxy-6-[[(2R,3R,4R,5S,6S)-3,4,5-tribenzoyloxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxyoxolan-3-yl]methyl benzoate
SMILESC[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(OCc5ccccc5)c(OCc5ccccc5)c4)oc4cc(OCc5ccccc5)cc(OCc5ccccc5)c4c3=O)[C@H](O[C@@H]3OC[C@@](COC(=O)c4ccccc4)(OC(=O)c4ccccc4)[C@H]3OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]2O)[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C109H90O27/c1-69-91(129-100(113)75-45-23-7-24-46-75)95(131-102(115)77-49-27-9-28-50-77)97(132-103(116)78-51-29-10-30-52-78)106(126-69)123-66-87-89(110)93(130-101(114)76-47-25-8-26-48-76)96(134-108-98(135-104(117)79-53-31-11-32-54-79)109(68-125-108,136-105(118)80-55-33-12-34-56-80)67-124-99(112)74-43-21-6-22-44-74)107(128-87)133-94-90(111)88-85(122-65-73-41-19-5-20-42-73)60-82(119-62-70-35-13-2-14-36-70)61-86(88)127-92(94)81-57-58-83(120-63-71-37-15-3-16-38-71)84(59-81)121-64-72-39-17-4-18-40-72/h2-61,69,87,89,91,93,95-98,106-108,110H,62-68H2,1H3/t69-,87+,89+,91-,93-,95+,96+,97+,98-,106+,107-,108-,109+/m0/s1
InChIKeyYHQZFRIUANYCPB-JPZILLBTSA-N
MW1831.89 g/mol
LogP17.32
Rot. Bonds35

About [(3S,4R,5S)-3,4-dibenzoyloxy-5-[(2S,3R,4S,5R,6R)-4-benzoyloxy-2-[2-[3,4-bis(phenylmethoxy)phenyl]-4-oxo-5,7-bis(phenylmethoxy)chromen-3-yl]oxy-5-hydroxy-6-[[(2R,3R,4R,5S,6S)-3,4,5-tribenzoyloxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxyoxolan-3-yl]methyl benzoate

[(3S,4R,5S)-3,4-dibenzoyloxy-5-[(2S,3R,4S,5R,6R)-4-benzoyloxy-2-[2-[3,4-bis(phenylmethoxy)phenyl]-4-oxo-5,7-bis(phenylmethoxy)chromen-3-yl]oxy-5-hydroxy-6-[[(2R,3R,4R,5S,6S)-3,4,5-tribenzoyloxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxyoxolan-3-yl]methyl benzoate (PubChem CID 53362995) has the molecular formula C109H90O27 and a molecular weight of 1831.89 g/mol. Its IUPAC name is [(3S,4R,5S)-3,4-dibenzoyloxy-5-[(2S,3R,4S,5R,6R)-4-benzoyloxy-2-[2-[3,4-bis(phenylmethoxy)phenyl]-4-oxo-5,7-bis(phenylmethoxy)chromen-3-yl]oxy-5-hydroxy-6-[[(2R,3R,4R,5S,6S)-3,4,5-tribenzoyloxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxyoxolan-3-yl]methyl benzoate.

Molecular Properties

Compound Name[(3S,4R,5S)-3,4-dibenzoyloxy-5-[(2S,3R,4S,5R,6R)-4-benzoyloxy-2-[2-[3,4-bis(phenylmethoxy)phenyl]-4-oxo-5,7-bis(phenylmethoxy)chromen-3-yl]oxy-5-hydroxy-6-[[(2R,3R,4R,5S,6S)-3,4,5-tribenzoyloxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxyoxolan-3-yl]methyl benzoate
PubChem CID53362995
Molecular FormulaC109H90O27
Molecular Weight1831.89 g/mol
Exact Mass1830.57
IUPAC Name[(3S,4R,5S)-3,4-dibenzoyloxy-5-[(2S,3R,4S,5R,6R)-4-benzoyloxy-2-[2-[3,4-bis(phenylmethoxy)phenyl]-4-oxo-5,7-bis(phenylmethoxy)chromen-3-yl]oxy-5-hydroxy-6-[[(2R,3R,4R,5S,6S)-3,4,5-tribenzoyloxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxyoxolan-3-yl]methyl benzoate
SMILESC[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(OCc5ccccc5)c(OCc5ccccc5)c4)oc4cc(OCc5ccccc5)cc(OCc5ccccc5)c4c3=O)[C@H](O[C@@H]3OC[C@@](COC(=O)c4ccccc4)(OC(=O)c4ccccc4)[C@H]3OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]2O)[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C109H90O27/c1-69-91(129-100(113)75-45-23-7-24-46-75)95(131-102(115)77-49-27-9-28-50-77)97(132-103(116)78-51-29-10-30-52-78)106(126-69)123-66-87-89(110)93(130-101(114)76-47-25-8-26-48-76)96(134-108-98(135-104(117)79-53-31-11-32-54-79)109(68-125-108,136-105(118)80-55-33-12-34-56-80)67-124-99(112)74-43-21-6-22-44-74)107(128-87)133-94-90(111)88-85(122-65-73-41-19-5-20-42-73)60-82(119-62-70-35-13-2-14-36-70)61-86(88)127-92(94)81-57-58-83(120-63-71-37-15-3-16-38-71)84(59-81)121-64-72-39-17-4-18-40-72/h2-61,69,87,89,91,93,95-98,106-108,110H,62-68H2,1H3/t69-,87+,89+,91-,93-,95+,96+,97+,98-,106+,107-,108-,109+/m0/s1
InChIKeyYHQZFRIUANYCPB-JPZILLBTSA-N
XLogP17.32
TPSA326.84 Ų
H-Bond Donors1
H-Bond Acceptors27
Rotatable Bonds35
Heavy Atoms136
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001831.89
LogP ≤ 517.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

Analyze [(3S,4R,5S)-3,4-dibenzoyloxy-5-[(2S,3R,4S,5R,6R)-4-benzoyloxy-2-[2-[3,4-bis(phenylmethoxy)phenyl]-4-oxo-5,7-bis(phenylmethoxy)chromen-3-yl]oxy-5-hydroxy-6-[[(2R,3R,4R,5S,6S)-3,4,5-tribenzoyloxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxyoxolan-3-yl]methyl benzoate with MolForge

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Related Compounds

[(2S,3S,4S,5R,6S)-4-acetyloxy-5-hydroxy-2-methyl-6-[4-oxo-5,7-bis(phenylmethoxy)-2-(4-phenylmethoxyphenyl)chromen-3-yl]oxyoxan-3-yl] acetate
CID 11989249
[(3R,5S,6S)-3,4,5-tribenzoyloxy-6-[2-(3,4-dimethoxyphenyl)-5-methoxy-3-(2-methylpropoxy)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl benzoate
CID 118970591
[4,5-diacetyloxy-2-methyl-6-[[3,4,5-triacetyloxy-6-[5,7-diacetyloxy-2-(3,4-diacetyloxyphenyl)-4-oxochromen-3-yl]oxyoxan-2-yl]methoxy]oxan-3-yl] acetate
CID 4518790
[3,4-diacetyloxy-6-[5-acetyloxy-2-(3,4-diacetyloxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxy-5-(3,4,5-triacetyloxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl acetate
CID 3328849
2-[3,4-bis(2-hydroxyethoxy)phenyl]-5-hydroxy-7-(2-hydroxyethoxy)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 131705964
2-[3,4-bis(2-hydroxyethoxy)phenyl]-5-hydroxy-7-(2-hydroxyethoxy)-3-[(2S,5R)-3,4,5-trihydroxy-6-[[(2R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 59873247
2-[3,4-bis(2-hydroxyethoxy)phenyl]-5-hydroxy-7-(2-hydroxyethoxy)-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 97161179
2-[3,4-bis(2-hydroxyethoxy)phenyl]-5-hydroxy-7-(2-hydroxyethoxy)-3-[(2S,4R,5S)-3,4,5-trihydroxy-6-[[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 91406757
2-[3,4-bis(2-hydroxyethoxy)phenyl]-5-hydroxy-7-(2-hydroxyethoxy)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 125181625
[(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[2-(3,4-dihydroxyphenyl)-3-ethoxy-5-hydroxy-4-oxochromen-7-yl]oxyoxan-2-yl]methyl benzoate
CID 132520406
5,7-bis(2-hydroxyethoxy)-2-[3-hydroxy-4-(2-hydroxyethoxy)phenyl]-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 50987653
[(3S,4S,5R,6R)-4-acetyloxy-6-[(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[5,7-dihydroxy-4-oxo-2-(4-phenylmethoxyphenyl)chromen-3-yl]oxy-2-methyloxan-3-yl]oxy-5-phenylmethoxyoxan-3-yl] acetate
CID 52951314

Frequently Asked Questions

What is the IUPAC name of [(3S,4R,5S)-3,4-dibenzoyloxy-5-[(2S,3R,4S,5R,6R)-4-benzoyloxy-2-[2-[3,4-bis(phenylmethoxy)phenyl]-4-oxo-5,7-bis(phenylmethoxy)chromen-3-yl]oxy-5-hydroxy-6-[[(2R,3R,4R,5S,6S)-3,4,5-tribenzoyloxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxyoxolan-3-yl]methyl benzoate?
The IUPAC name of [(3S,4R,5S)-3,4-dibenzoyloxy-5-[(2S,3R,4S,5R,6R)-4-benzoyloxy-2-[2-[3,4-bis(phenylmethoxy)phenyl]-4-oxo-5,7-bis(phenylmethoxy)chromen-3-yl]oxy-5-hydroxy-6-[[(2R,3R,4R,5S,6S)-3,4,5-tribenzoyloxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxyoxolan-3-yl]methyl benzoate (CID 53362995) is [(3S,4R,5S)-3,4-dibenzoyloxy-5-[(2S,3R,4S,5R,6R)-4-benzoyloxy-2-[2-[3,4-bis(phenylmethoxy)phenyl]-4-oxo-5,7-bis(phenylmethoxy)chromen-3-yl]oxy-5-hydroxy-6-[[(2R,3R,4R,5S,6S)-3,4,5-tribenzoyloxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxyoxolan-3-yl]methyl benzoate.
What is the SMILES notation for [(3S,4R,5S)-3,4-dibenzoyloxy-5-[(2S,3R,4S,5R,6R)-4-benzoyloxy-2-[2-[3,4-bis(phenylmethoxy)phenyl]-4-oxo-5,7-bis(phenylmethoxy)chromen-3-yl]oxy-5-hydroxy-6-[[(2R,3R,4R,5S,6S)-3,4,5-tribenzoyloxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxyoxolan-3-yl]methyl benzoate?
The canonical SMILES for [(3S,4R,5S)-3,4-dibenzoyloxy-5-[(2S,3R,4S,5R,6R)-4-benzoyloxy-2-[2-[3,4-bis(phenylmethoxy)phenyl]-4-oxo-5,7-bis(phenylmethoxy)chromen-3-yl]oxy-5-hydroxy-6-[[(2R,3R,4R,5S,6S)-3,4,5-tribenzoyloxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxyoxolan-3-yl]methyl benzoate is C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(OCc5ccccc5)c(OCc5ccccc5)c4)oc4cc(OCc5ccccc5)cc(OCc5ccccc5)c4c3=O)[C@H](O[C@@H]3OC[C@@](COC(=O)c4ccccc4)(OC(=O)c4ccccc4)[C@H]3OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]2O)[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(3S,4R,5S)-3,4-dibenzoyloxy-5-[(2S,3R,4S,5R,6R)-4-benzoyloxy-2-[2-[3,4-bis(phenylmethoxy)phenyl]-4-oxo-5,7-bis(phenylmethoxy)chromen-3-yl]oxy-5-hydroxy-6-[[(2R,3R,4R,5S,6S)-3,4,5-tribenzoyloxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxyoxolan-3-yl]methyl benzoate?
The InChIKey is YHQZFRIUANYCPB-JPZILLBTSA-N. The full InChI is InChI=1S/C109H90O27/c1-69-91(129-100(113)75-45-23-7-24-46-75)95(131-102(115)77-49-27-9-28-50-77)97(132-103(116)78-51-29-10-30-52-78)106(126-69)123-66-87-89(110)93(130-101(114)76-47-25-8-26-48-76)96(134-108-98(135-104(117)79-53-31-11-32-54-79)109(68-125-108,136-105(118)80-55-33-12-34-56-80)67-124-99(112)74-43-21-6-22-44-74)107(128-87)133-94-90(111)88-85(122-65-73-41-19-5-20-42-73)60-82(119-62-70-35-13-2-14-36-70)61-86(88)127-92(94)81-57-58-83(120-63-71-37-15-3-16-38-71)84(59-81)121-64-72-39-17-4-18-40-72/h2-61,69,87,89,91,93,95-98,106-108,110H,62-68H2,1H3/t69-,87+,89+,91-,93-,95+,96+,97+,98-,106+,107-,108-,109+/m0/s1.
What are the key properties of [(3S,4R,5S)-3,4-dibenzoyloxy-5-[(2S,3R,4S,5R,6R)-4-benzoyloxy-2-[2-[3,4-bis(phenylmethoxy)phenyl]-4-oxo-5,7-bis(phenylmethoxy)chromen-3-yl]oxy-5-hydroxy-6-[[(2R,3R,4R,5S,6S)-3,4,5-tribenzoyloxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxyoxolan-3-yl]methyl benzoate?
[(3S,4R,5S)-3,4-dibenzoyloxy-5-[(2S,3R,4S,5R,6R)-4-benzoyloxy-2-[2-[3,4-bis(phenylmethoxy)phenyl]-4-oxo-5,7-bis(phenylmethoxy)chromen-3-yl]oxy-5-hydroxy-6-[[(2R,3R,4R,5S,6S)-3,4,5-tribenzoyloxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxyoxolan-3-yl]methyl benzoate has a molecular weight of 1831.89 g/mol, XLogP of 17.32, 35 rotatable bonds, 1 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,5S)-3,4-dibenzoyloxy-5-[(2S,3R,4S,5R,6R)-4-benzoyloxy-2-[2-[3,4-bis(phenylmethoxy)phenyl]-4-oxo-5,7-bis(phenylmethoxy)chromen-3-yl]oxy-5-hydroxy-6-[[(2R,3R,4R,5S,6S)-3,4,5-tribenzoyloxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxyoxolan-3-yl]methyl benzoate is sourced from PubChem (CID 53362995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).