benzyl (3R,4S,6R)-6-[(2R,3R,6R)-4-acetyloxy-2-(acetyloxymethyl)-6-[(2R,3S,6S)-4,5-dimethoxy-6-[(3S,4S,6R)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenylmethoxycarbonyloxan-3-yl]oxy-5-phenylmethoxyoxan-3-yl]oxy-3-hydroxy-4,5-dimethoxyoxane-2-carboxylate

C75H88O25 — CID 59979181

IUPACbenzyl (3R,4S,6R)-6-[(2R,3R,6R)-4-acetyloxy-2-(acetyloxymethyl)-6-[(2R,3S,6S)-4,5-dimethoxy-6-[(3S,4S,6R)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenylmethoxycarbonyloxan-3-yl]oxy-5-phenylmethoxyoxan-3-yl]oxy-3-hydroxy-4,5-dimethoxyoxane-2-carboxylate
SMILESCOC1C(OC)[C@@H](O[C@H]2C(COCc3ccccc3)O[C@@H](OC)C(OCc3ccccc3)[C@H]2OCc2ccccc2)O[C@@H](C(=O)OCc2ccccc2)C1O[C@H]1O[C@H](COC(C)=O)[C@@H](O[C@@H]2OC(C(=O)OCc3ccccc3)[C@H](O)[C@H](OC)C2OC)C(OC(C)=O)C1OCc1ccccc1
InChIInChI=1S/C75H88O25/c1-46(76)87-45-55-58(97-73-66(83-5)59(81-3)56(78)60(98-73)70(79)91-42-52-34-22-12-23-35-52)63(93-47(2)77)69(90-41-51-32-20-11-21-33-51)75(95-55)99-64-61(82-4)67(84-6)74(100-65(64)71(80)92-43-53-36-24-13-25-37-53)96-57-54(44-86-38-48-26-14-8-15-27-48)94-72(85-7)68(89-40-50-30-18-10-19-31-50)62(57)88-39-49-28-16-9-17-29-49/h8-37,54-69,72-75,78H,38-45H2,1-7H3/t54?,55-,56-,57+,58-,59+,60?,61?,62+,63?,64?,65-,66?,67?,68?,69?,72-,73-,74+,75-/m1/s1
InChIKeySELNHCUISIKEFO-RTLZCFKHSA-N
MW1389.50 g/mol
LogP7.06
Rot. Bonds33

About benzyl (3R,4S,6R)-6-[(2R,3R,6R)-4-acetyloxy-2-(acetyloxymethyl)-6-[(2R,3S,6S)-4,5-dimethoxy-6-[(3S,4S,6R)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenylmethoxycarbonyloxan-3-yl]oxy-5-phenylmethoxyoxan-3-yl]oxy-3-hydroxy-4,5-dimethoxyoxane-2-carboxylate

benzyl (3R,4S,6R)-6-[(2R,3R,6R)-4-acetyloxy-2-(acetyloxymethyl)-6-[(2R,3S,6S)-4,5-dimethoxy-6-[(3S,4S,6R)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenylmethoxycarbonyloxan-3-yl]oxy-5-phenylmethoxyoxan-3-yl]oxy-3-hydroxy-4,5-dimethoxyoxane-2-carboxylate (PubChem CID 59979181) has the molecular formula C75H88O25 and a molecular weight of 1389.50 g/mol. Its IUPAC name is benzyl (3R,4S,6R)-6-[(2R,3R,6R)-4-acetyloxy-2-(acetyloxymethyl)-6-[(2R,3S,6S)-4,5-dimethoxy-6-[(3S,4S,6R)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenylmethoxycarbonyloxan-3-yl]oxy-5-phenylmethoxyoxan-3-yl]oxy-3-hydroxy-4,5-dimethoxyoxane-2-carboxylate.

Molecular Properties

Compound Namebenzyl (3R,4S,6R)-6-[(2R,3R,6R)-4-acetyloxy-2-(acetyloxymethyl)-6-[(2R,3S,6S)-4,5-dimethoxy-6-[(3S,4S,6R)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenylmethoxycarbonyloxan-3-yl]oxy-5-phenylmethoxyoxan-3-yl]oxy-3-hydroxy-4,5-dimethoxyoxane-2-carboxylate
PubChem CID59979181
Molecular FormulaC75H88O25
Molecular Weight1389.50 g/mol
Exact Mass1388.56
IUPAC Namebenzyl (3R,4S,6R)-6-[(2R,3R,6R)-4-acetyloxy-2-(acetyloxymethyl)-6-[(2R,3S,6S)-4,5-dimethoxy-6-[(3S,4S,6R)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenylmethoxycarbonyloxan-3-yl]oxy-5-phenylmethoxyoxan-3-yl]oxy-3-hydroxy-4,5-dimethoxyoxane-2-carboxylate
SMILESCOC1C(OC)[C@@H](O[C@H]2C(COCc3ccccc3)O[C@@H](OC)C(OCc3ccccc3)[C@H]2OCc2ccccc2)O[C@@H](C(=O)OCc2ccccc2)C1O[C@H]1O[C@H](COC(C)=O)[C@@H](O[C@@H]2OC(C(=O)OCc3ccccc3)[C@H](O)[C@H](OC)C2OC)C(OC(C)=O)C1OCc1ccccc1
InChIInChI=1S/C75H88O25/c1-46(76)87-45-55-58(97-73-66(83-5)59(81-3)56(78)60(98-73)70(79)91-42-52-34-22-12-23-35-52)63(93-47(2)77)69(90-41-51-32-20-11-21-33-51)75(95-55)99-64-61(82-4)67(84-6)74(100-65(64)71(80)92-43-53-36-24-13-25-37-53)96-57-54(44-86-38-48-26-14-8-15-27-48)94-72(85-7)68(89-40-50-30-18-10-19-31-50)62(57)88-39-49-28-16-9-17-29-49/h8-37,54-69,72-75,78H,38-45H2,1-7H3/t54?,55-,56-,57+,58-,59+,60?,61?,62+,63?,64?,65-,66?,67?,68?,69?,72-,73-,74+,75-/m1/s1
InChIKeySELNHCUISIKEFO-RTLZCFKHSA-N
XLogP7.06
TPSA273.11 Ų
H-Bond Donors1
H-Bond Acceptors25
Rotatable Bonds33
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001389.50
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze benzyl (3R,4S,6R)-6-[(2R,3R,6R)-4-acetyloxy-2-(acetyloxymethyl)-6-[(2R,3S,6S)-4,5-dimethoxy-6-[(3S,4S,6R)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenylmethoxycarbonyloxan-3-yl]oxy-5-phenylmethoxyoxan-3-yl]oxy-3-hydroxy-4,5-dimethoxyoxane-2-carboxylate with MolForge

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Related Compounds

(3R,4S,5R,6R)-3,4,5-Tris(benzyloxy)-6-((benzyloxy)methyl)oxan-2-one
CID 10907626
(2R)-2-[(2S,3R,4S,5S,6R)-3,5-dibenzoyloxy-2-[(2R,3R)-1,4-dioxo-1,4-di(propan-2-yloxy)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutan-2-yl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-phenylpropanoic acid
CID 118714547
Benzyl 2,3,4-tri-O-benzyl-D-glucopyranosyluronate
CID 87960890
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(1-phenylethoxy)oxane-2-carboxylic acid
CID 54040250
benzyl (2R)-2-[(3S,3aS,4R,5S,7S,7aR)-7-methoxy-3,3a,4-tris(phenylmethoxy)-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]-2-hydroxyacetate
CID 45482099
benzyl (2S)-2-[(3S,3aS,4R,5S,7S,7aR)-7-methoxy-3,3a,4-tris(phenylmethoxy)-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]-2-hydroxyacetate
CID 45482100
(2R)-2-[(2S,3R,4R,5S,6R)-5-benzoyloxy-2-[(2R,3R)-1,4-dimethoxy-1,4-dioxo-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-phenylpropanoic acid
CID 71452242
(2R)-2-[(2S,3R,4S,5S,6R)-3-benzoyloxy-2-[(2R,3R)-1,4-dimethoxy-1,4-dioxo-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-phenylpropanoic acid
CID 118714544
(2R)-2-[(2S,3R,4S,5S,6R)-3,5-dibenzoyloxy-2-[(2R,3R)-1,4-dimethoxy-1,4-dioxo-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutan-2-yl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-phenylpropanoic acid
CID 118714545
(2R)-2-[(2S,3R,4S,5S,6R)-3-benzoyloxy-2-[(2R,3R)-1,4-dioxo-1,4-di(propan-2-yloxy)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-phenylpropanoic acid
CID 118714546
(2R)-2-[(2S,3R,4R,5S,6R)-5-benzoyloxy-2-[(2R,3R)-1,4-dioxo-1,4-di(propan-2-yloxy)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-phenylpropanoic acid
CID 118714548
(2R)-2-[(2R,3S,4S,5R,6S)-3,5-dibenzoyloxy-2-(hydroxymethyl)-6-[(2R,3R)-4-methoxy-1,4-dioxo-1-propan-2-yloxy-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutan-2-yl]oxyoxan-4-yl]oxy-3-phenylpropanoic acid
CID 118714549

Frequently Asked Questions

What is the IUPAC name of benzyl (3R,4S,6R)-6-[(2R,3R,6R)-4-acetyloxy-2-(acetyloxymethyl)-6-[(2R,3S,6S)-4,5-dimethoxy-6-[(3S,4S,6R)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenylmethoxycarbonyloxan-3-yl]oxy-5-phenylmethoxyoxan-3-yl]oxy-3-hydroxy-4,5-dimethoxyoxane-2-carboxylate?
The IUPAC name of benzyl (3R,4S,6R)-6-[(2R,3R,6R)-4-acetyloxy-2-(acetyloxymethyl)-6-[(2R,3S,6S)-4,5-dimethoxy-6-[(3S,4S,6R)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenylmethoxycarbonyloxan-3-yl]oxy-5-phenylmethoxyoxan-3-yl]oxy-3-hydroxy-4,5-dimethoxyoxane-2-carboxylate (CID 59979181) is benzyl (3R,4S,6R)-6-[(2R,3R,6R)-4-acetyloxy-2-(acetyloxymethyl)-6-[(2R,3S,6S)-4,5-dimethoxy-6-[(3S,4S,6R)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenylmethoxycarbonyloxan-3-yl]oxy-5-phenylmethoxyoxan-3-yl]oxy-3-hydroxy-4,5-dimethoxyoxane-2-carboxylate.
What is the SMILES notation for benzyl (3R,4S,6R)-6-[(2R,3R,6R)-4-acetyloxy-2-(acetyloxymethyl)-6-[(2R,3S,6S)-4,5-dimethoxy-6-[(3S,4S,6R)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenylmethoxycarbonyloxan-3-yl]oxy-5-phenylmethoxyoxan-3-yl]oxy-3-hydroxy-4,5-dimethoxyoxane-2-carboxylate?
The canonical SMILES for benzyl (3R,4S,6R)-6-[(2R,3R,6R)-4-acetyloxy-2-(acetyloxymethyl)-6-[(2R,3S,6S)-4,5-dimethoxy-6-[(3S,4S,6R)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenylmethoxycarbonyloxan-3-yl]oxy-5-phenylmethoxyoxan-3-yl]oxy-3-hydroxy-4,5-dimethoxyoxane-2-carboxylate is COC1C(OC)[C@@H](O[C@H]2C(COCc3ccccc3)O[C@@H](OC)C(OCc3ccccc3)[C@H]2OCc2ccccc2)O[C@@H](C(=O)OCc2ccccc2)C1O[C@H]1O[C@H](COC(C)=O)[C@@H](O[C@@H]2OC(C(=O)OCc3ccccc3)[C@H](O)[C@H](OC)C2OC)C(OC(C)=O)C1OCc1ccccc1.
What is the InChIKey of benzyl (3R,4S,6R)-6-[(2R,3R,6R)-4-acetyloxy-2-(acetyloxymethyl)-6-[(2R,3S,6S)-4,5-dimethoxy-6-[(3S,4S,6R)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenylmethoxycarbonyloxan-3-yl]oxy-5-phenylmethoxyoxan-3-yl]oxy-3-hydroxy-4,5-dimethoxyoxane-2-carboxylate?
The InChIKey is SELNHCUISIKEFO-RTLZCFKHSA-N. The full InChI is InChI=1S/C75H88O25/c1-46(76)87-45-55-58(97-73-66(83-5)59(81-3)56(78)60(98-73)70(79)91-42-52-34-22-12-23-35-52)63(93-47(2)77)69(90-41-51-32-20-11-21-33-51)75(95-55)99-64-61(82-4)67(84-6)74(100-65(64)71(80)92-43-53-36-24-13-25-37-53)96-57-54(44-86-38-48-26-14-8-15-27-48)94-72(85-7)68(89-40-50-30-18-10-19-31-50)62(57)88-39-49-28-16-9-17-29-49/h8-37,54-69,72-75,78H,38-45H2,1-7H3/t54?,55-,56-,57+,58-,59+,60?,61?,62+,63?,64?,65-,66?,67?,68?,69?,72-,73-,74+,75-/m1/s1.
What are the key properties of benzyl (3R,4S,6R)-6-[(2R,3R,6R)-4-acetyloxy-2-(acetyloxymethyl)-6-[(2R,3S,6S)-4,5-dimethoxy-6-[(3S,4S,6R)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenylmethoxycarbonyloxan-3-yl]oxy-5-phenylmethoxyoxan-3-yl]oxy-3-hydroxy-4,5-dimethoxyoxane-2-carboxylate?
benzyl (3R,4S,6R)-6-[(2R,3R,6R)-4-acetyloxy-2-(acetyloxymethyl)-6-[(2R,3S,6S)-4,5-dimethoxy-6-[(3S,4S,6R)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenylmethoxycarbonyloxan-3-yl]oxy-5-phenylmethoxyoxan-3-yl]oxy-3-hydroxy-4,5-dimethoxyoxane-2-carboxylate has a molecular weight of 1389.50 g/mol, XLogP of 7.06, 33 rotatable bonds, 1 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R,4S,6R)-6-[(2R,3R,6R)-4-acetyloxy-2-(acetyloxymethyl)-6-[(2R,3S,6S)-4,5-dimethoxy-6-[(3S,4S,6R)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenylmethoxycarbonyloxan-3-yl]oxy-5-phenylmethoxyoxan-3-yl]oxy-3-hydroxy-4,5-dimethoxyoxane-2-carboxylate is sourced from PubChem (CID 59979181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).