methyl (2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4R,5S,6S)-3-acetyloxy-5-benzoyloxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-6-methoxycarbonyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane-2-carboxylate

C67H72O19 — CID 101152541

IUPACmethyl (2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4R,5S,6S)-3-acetyloxy-5-benzoyloxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-6-methoxycarbonyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane-2-carboxylate
SMILESC=CCO[C@@H]1O[C@H](C(=O)OC)[C@H](O[C@H]2O[C@H](C(=O)OC)[C@H](O[C@@H]3O[C@@H](C)[C@H](OC(=O)c4ccccc4)C(OCc4ccccc4)[C@H]3OC(C)=O)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C67H72O19/c1-6-37-74-65-59(78-41-48-31-19-10-20-32-48)53(76-39-46-27-15-8-16-28-46)55(57(85-65)63(70)72-4)83-66-60(79-42-49-33-21-11-22-34-49)54(77-40-47-29-17-9-18-30-47)56(58(86-66)64(71)73-5)84-67-61(81-44(3)68)52(75-38-45-25-13-7-14-26-45)51(43(2)80-67)82-62(69)50-35-23-12-24-36-50/h6-36,43,51-61,65-67H,1,37-42H2,2-5H3/t43-,51-,52?,53-,54-,55+,56+,57-,58-,59+,60+,61+,65+,66-,67-/m0/s1
InChIKeyBUWYUNZZNGACJI-LKMONKIJSA-N
MW1181.29 g/mol
LogP8.58
Rot. Bonds27

About methyl (2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4R,5S,6S)-3-acetyloxy-5-benzoyloxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-6-methoxycarbonyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane-2-carboxylate

methyl (2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4R,5S,6S)-3-acetyloxy-5-benzoyloxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-6-methoxycarbonyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane-2-carboxylate (PubChem CID 101152541) has the molecular formula C67H72O19 and a molecular weight of 1181.29 g/mol. Its IUPAC name is methyl (2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4R,5S,6S)-3-acetyloxy-5-benzoyloxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-6-methoxycarbonyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4R,5S,6S)-3-acetyloxy-5-benzoyloxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-6-methoxycarbonyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane-2-carboxylate
PubChem CID101152541
Molecular FormulaC67H72O19
Molecular Weight1181.29 g/mol
Exact Mass1180.47
IUPAC Namemethyl (2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4R,5S,6S)-3-acetyloxy-5-benzoyloxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-6-methoxycarbonyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane-2-carboxylate
SMILESC=CCO[C@@H]1O[C@H](C(=O)OC)[C@H](O[C@H]2O[C@H](C(=O)OC)[C@H](O[C@@H]3O[C@@H](C)[C@H](OC(=O)c4ccccc4)C(OCc4ccccc4)[C@H]3OC(C)=O)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C67H72O19/c1-6-37-74-65-59(78-41-48-31-19-10-20-32-48)53(76-39-46-27-15-8-16-28-46)55(57(85-65)63(70)72-4)83-66-60(79-42-49-33-21-11-22-34-49)54(77-40-47-29-17-9-18-30-47)56(58(86-66)64(71)73-5)84-67-61(81-44(3)68)52(75-38-45-25-13-7-14-26-45)51(43(2)80-67)82-62(69)50-35-23-12-24-36-50/h6-36,43,51-61,65-67H,1,37-42H2,2-5H3/t43-,51-,52?,53-,54-,55+,56+,57-,58-,59+,60+,61+,65+,66-,67-/m0/s1
InChIKeyBUWYUNZZNGACJI-LKMONKIJSA-N
XLogP8.58
TPSA206.73 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds27
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001181.29
LogP ≤ 58.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze methyl (2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4R,5S,6S)-3-acetyloxy-5-benzoyloxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-6-methoxycarbonyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2S,3R,4S,5R,6R)-3-[(2R,3R,4S,5R,6S)-5-acetyloxy-6-methoxycarbonyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane-2-carboxylate
CID 101152555
[(2S,3R,4R,5S,6S)-4-benzoyloxy-6-[(2S,3R,4R,5S,6R)-3-hydroxy-2-methyl-5-phenylmethoxy-6-prop-2-enoxyoxan-4-yl]oxy-2-methyl-5-phenylmethoxyoxan-3-yl] benzoate
CID 101199931
[(2R,3S,4S,5R,6S)-6-[(2S,3S,4R,5R,6R)-5-[(2R,3R,4S,5S,6R)-5-acetyloxy-6-(methoxycarbonyloxymethyl)-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-2-methyl-4-phenylmethoxy-6-prop-2-enoxyoxan-3-yl]oxy-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
CID 102502438
[(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[(2S,3R,4R,5S,6S)-2-acetyloxy-6-methyl-3-phenylmethoxy-5-prop-2-enoxyoxan-4-yl]oxy-2-methyloxan-3-yl] acetate
CID 25171721
[(2R,3R,4S,5S,6S)-3-[(2S,3R,4R,5S,6S)-3-acetyloxy-4,5-dibenzoyloxy-6-methyloxan-2-yl]oxy-4,5-dibenzoyloxy-6-prop-2-enoxyoxan-2-yl]methyl benzoate
CID 11768197
trisodium;[(2S,3R,4S,5S,6S)-4-benzoyloxy-2-methyl-6-[(2S,3R,4S,5S,6S)-2-methyl-6-[(2S,3R,4S,5S,6R)-2-methyl-5-phenylmethoxy-6-prop-2-enoxy-3-sulfonatooxyoxan-4-yl]oxy-5-phenylmethoxy-3-sulfonatooxyoxan-4-yl]oxy-5-phenylmethoxyoxan-3-yl] sulfate
CID 101241666
[(2S,3R,4R,5S,6S)-2-[(2S,3S,4R,5R,6R)-5-benzoyloxy-2-methyl-3-phenylmethoxy-6-prop-2-enoxyoxan-4-yl]oxy-6-methyl-5-phenylmethoxy-4-(2-trimethylsilylethoxymethoxy)oxan-3-yl] benzoate
CID 14541688
[(2S,3S,4S,5R,6R)-4-acetyloxy-5-hydroxy-2-methyl-6-prop-2-enoxyoxan-3-yl] benzoate
CID 11163924
[(2S,3S,4R,5R,6R)-5-benzoyloxy-6-methoxy-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate
CID 15173437
[(2S,3R,4R,5S,6S)-6-methoxy-2-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate
CID 10434489
[(2R,3R,4R,5S,6S)-6-methyl-5-phenylmethoxy-2-prop-2-enoxy-4-(2-trimethylsilylethoxymethoxy)oxan-3-yl] benzoate
CID 14541676
(2R,3S,4S,5R,6R)-2-methyl-3-[(2R,3R,4S,5S,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane
CID 11377812

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4R,5S,6S)-3-acetyloxy-5-benzoyloxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-6-methoxycarbonyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane-2-carboxylate?
The IUPAC name of methyl (2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4R,5S,6S)-3-acetyloxy-5-benzoyloxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-6-methoxycarbonyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane-2-carboxylate (CID 101152541) is methyl (2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4R,5S,6S)-3-acetyloxy-5-benzoyloxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-6-methoxycarbonyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4R,5S,6S)-3-acetyloxy-5-benzoyloxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-6-methoxycarbonyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane-2-carboxylate?
The canonical SMILES for methyl (2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4R,5S,6S)-3-acetyloxy-5-benzoyloxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-6-methoxycarbonyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane-2-carboxylate is C=CCO[C@@H]1O[C@H](C(=O)OC)[C@H](O[C@H]2O[C@H](C(=O)OC)[C@H](O[C@@H]3O[C@@H](C)[C@H](OC(=O)c4ccccc4)C(OCc4ccccc4)[C@H]3OC(C)=O)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of methyl (2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4R,5S,6S)-3-acetyloxy-5-benzoyloxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-6-methoxycarbonyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane-2-carboxylate?
The InChIKey is BUWYUNZZNGACJI-LKMONKIJSA-N. The full InChI is InChI=1S/C67H72O19/c1-6-37-74-65-59(78-41-48-31-19-10-20-32-48)53(76-39-46-27-15-8-16-28-46)55(57(85-65)63(70)72-4)83-66-60(79-42-49-33-21-11-22-34-49)54(77-40-47-29-17-9-18-30-47)56(58(86-66)64(71)73-5)84-67-61(81-44(3)68)52(75-38-45-25-13-7-14-26-45)51(43(2)80-67)82-62(69)50-35-23-12-24-36-50/h6-36,43,51-61,65-67H,1,37-42H2,2-5H3/t43-,51-,52?,53-,54-,55+,56+,57-,58-,59+,60+,61+,65+,66-,67-/m0/s1.
What are the key properties of methyl (2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4R,5S,6S)-3-acetyloxy-5-benzoyloxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-6-methoxycarbonyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane-2-carboxylate?
methyl (2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4R,5S,6S)-3-acetyloxy-5-benzoyloxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-6-methoxycarbonyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane-2-carboxylate has a molecular weight of 1181.29 g/mol, XLogP of 8.58, 27 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4R,5S,6S)-3-acetyloxy-5-benzoyloxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-6-methoxycarbonyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane-2-carboxylate is sourced from PubChem (CID 101152541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).