[(2S,4S,5S)-2-[(3S,4R,6R)-5-azido-6-[(2S,3R,6S)-5-benzoyloxy-6-methoxy-2-methyl-4-phenylmethoxyoxan-3-yl]oxy-4-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-[(2R,4S,5S)-3-azido-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,6-dimethyloxan-3-yl] benzoate;[(2S,5R,6S)-5-[(2R,4S,5S)-3-azido-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-methoxy-6-methyl-4-phenylmethoxyoxan-3-yl] benzoate;[(5R,6S)-5-[(2R,4S,5S)-3-azido-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-methyl-4-phenylmethoxy-2-phenylsulfanyloxan-3-yl] benzoate;[(2S,5R,6S)-5-[(2R,4R,5S)-3-azido-5-hydroxy-4-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-methoxy-6-methyl-4-phenylmethoxyoxan-3-yl] benzoate;pentakis(carbon dioxide)

C181H205N15O49S — CID 161354384

IUPAC[(2S,4S,5S)-2-[(3S,4R,6R)-5-azido-6-[(2S,3R,6S)-5-benzoyloxy-6-methoxy-2-methyl-4-phenylmethoxyoxan-3-yl]oxy-4-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-[(2R,4S,5S)-3-azido-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,6-dimethyloxan-3-yl] benzoate;[(2S,5R,6S)-5-[(2R,4S,5S)-3-azido-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-methoxy-6-methyl-4-phenylmethoxyoxan-3-yl] benzoate;[(5R,6S)-5-[(2R,4S,5S)-3-azido-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-methyl-4-phenylmethoxy-2-phenylsulfanyloxan-3-yl] benzoate;[(2S,5R,6S)-5-[(2R,4R,5S)-3-azido-5-hydroxy-4-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-methoxy-6-methyl-4-phenylmethoxyoxan-3-yl] benzoate;pentakis(carbon dioxide)
SMILESCO[C@H]1O[C@@H](C)[C@@H](O[C@H]2OC(COCc3ccccc3)[C@@H](C)[C@H](C)C2N=[N+]=[N-])C(OCc2ccccc2)C1OC(=O)c1ccccc1.CO[C@H]1O[C@@H](C)[C@@H](O[C@H]2OC(COCc3ccccc3)[C@@H](O)[C@H](C)C2N=[N+]=[N-])C(OCc2ccccc2)C1OC(=O)c1ccccc1.CO[C@H]1O[C@@H](C)[C@@H](O[C@H]2OC(COCc3ccccc3)[C@@H](O[C@@H]3OC(C)[C@@H](O[C@H]4OC(COCc5ccccc5)[C@@H](C)[C@H](C)C4N=[N+]=[N-])[C@H](C)C3OC(=O)c3ccccc3)[C@H](C)C2N=[N+]=[N-])C(OCc2ccccc2)C1OC(=O)c1ccccc1.C[C@@H]1OC(Sc2ccccc2)C(OC(=O)c2ccccc2)C(OCc2ccccc2)[C@@H]1O[C@H]1OC(COCc2ccccc2)[C@@H](C)[C@H](C)C1N=[N+]=[N-].O=C=O.O=C=O.O=C=O.O=C=O.O=C=O
InChIInChI=1S/C64H76N6O15.C41H45N3O7S.C36H43N3O8.C35H41N3O9.5CO2/c1-38-39(2)51(67-69-65)61(79-49(38)36-74-33-44-23-13-8-14-24-44)83-53-41(4)55(81-59(71)47-29-19-11-20-30-47)64(78-42(53)5)84-54-40(3)52(68-70-66)62(80-50(54)37-75-34-45-25-15-9-16-26-45)85-56-43(6)77-63(73-7)58(82-60(72)48-31-21-12-22-32-48)57(56)76-35-46-27-17-10-18-28-46;1-27-28(2)35(43-44-42)40(49-34(27)26-46-24-30-16-8-4-9-17-30)51-36-29(3)48-41(52-33-22-14-7-15-23-33)38(50-39(45)32-20-12-6-13-21-32)37(36)47-25-31-18-10-5-11-19-31;1-23-24(2)30(38-39-37)35(45-29(23)22-42-20-26-14-8-5-9-15-26)47-31-25(3)44-36(41-4)33(46-34(40)28-18-12-7-13-19-28)32(31)43-21-27-16-10-6-11-17-27;1-22-28(37-38-36)34(45-27(29(22)39)21-42-19-24-13-7-4-8-14-24)47-30-23(2)44-35(41-3)32(46-33(40)26-17-11-6-12-18-26)31(30)43-20-25-15-9-5-10-16-25;5*2-1-3/h8-32,38-43,49-58,61-64H,33-37H2,1-7H3;4-23,27-29,34-38,40-41H,24-26H2,1-3H3;5-19,23-25,29-33,35-36H,20-22H2,1-4H3;4-18,22-23,27-32,34-35,39H,19-21H2,1-3H3;;;;;/t38-,39-,40+,41-,42?,43-,49?,50?,51?,52?,53-,54-,55?,56+,57?,58?,61+,62+,63-,64-;27-,28-,29-,34?,35?,36+,37?,38?,40+,41?;23-,24-,25-,29?,30?,31+,32?,33?,35+,36-;22-,23+,27?,28?,29+,30-,31?,32?,34-,35+;;;;;/m0001...../s1
InChIKeyVOINFOHEJRDKOD-AOTRSMIOSA-N
MW3406.75 g/mol
LogP28.45
Rot. Bonds64

About [(2S,4S,5S)-2-[(3S,4R,6R)-5-azido-6-[(2S,3R,6S)-5-benzoyloxy-6-methoxy-2-methyl-4-phenylmethoxyoxan-3-yl]oxy-4-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-[(2R,4S,5S)-3-azido-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,6-dimethyloxan-3-yl] benzoate;[(2S,5R,6S)-5-[(2R,4S,5S)-3-azido-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-methoxy-6-methyl-4-phenylmethoxyoxan-3-yl] benzoate;[(5R,6S)-5-[(2R,4S,5S)-3-azido-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-methyl-4-phenylmethoxy-2-phenylsulfanyloxan-3-yl] benzoate;[(2S,5R,6S)-5-[(2R,4R,5S)-3-azido-5-hydroxy-4-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-methoxy-6-methyl-4-phenylmethoxyoxan-3-yl] benzoate;pentakis(carbon dioxide)

[(2S,4S,5S)-2-[(3S,4R,6R)-5-azido-6-[(2S,3R,6S)-5-benzoyloxy-6-methoxy-2-methyl-4-phenylmethoxyoxan-3-yl]oxy-4-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-[(2R,4S,5S)-3-azido-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,6-dimethyloxan-3-yl] benzoate;[(2S,5R,6S)-5-[(2R,4S,5S)-3-azido-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-methoxy-6-methyl-4-phenylmethoxyoxan-3-yl] benzoate;[(5R,6S)-5-[(2R,4S,5S)-3-azido-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-methyl-4-phenylmethoxy-2-phenylsulfanyloxan-3-yl] benzoate;[(2S,5R,6S)-5-[(2R,4R,5S)-3-azido-5-hydroxy-4-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-methoxy-6-methyl-4-phenylmethoxyoxan-3-yl] benzoate;pentakis(carbon dioxide) (PubChem CID 161354384) has the molecular formula C181H205N15O49S and a molecular weight of 3406.75 g/mol. Its IUPAC name is [(2S,4S,5S)-2-[(3S,4R,6R)-5-azido-6-[(2S,3R,6S)-5-benzoyloxy-6-methoxy-2-methyl-4-phenylmethoxyoxan-3-yl]oxy-4-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-[(2R,4S,5S)-3-azido-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,6-dimethyloxan-3-yl] benzoate;[(2S,5R,6S)-5-[(2R,4S,5S)-3-azido-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-methoxy-6-methyl-4-phenylmethoxyoxan-3-yl] benzoate;[(5R,6S)-5-[(2R,4S,5S)-3-azido-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-methyl-4-phenylmethoxy-2-phenylsulfanyloxan-3-yl] benzoate;[(2S,5R,6S)-5-[(2R,4R,5S)-3-azido-5-hydroxy-4-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-methoxy-6-methyl-4-phenylmethoxyoxan-3-yl] benzoate;pentakis(carbon dioxide).

Molecular Properties

Compound Name[(2S,4S,5S)-2-[(3S,4R,6R)-5-azido-6-[(2S,3R,6S)-5-benzoyloxy-6-methoxy-2-methyl-4-phenylmethoxyoxan-3-yl]oxy-4-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-[(2R,4S,5S)-3-azido-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,6-dimethyloxan-3-yl] benzoate;[(2S,5R,6S)-5-[(2R,4S,5S)-3-azido-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-methoxy-6-methyl-4-phenylmethoxyoxan-3-yl] benzoate;[(5R,6S)-5-[(2R,4S,5S)-3-azido-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-methyl-4-phenylmethoxy-2-phenylsulfanyloxan-3-yl] benzoate;[(2S,5R,6S)-5-[(2R,4R,5S)-3-azido-5-hydroxy-4-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-methoxy-6-methyl-4-phenylmethoxyoxan-3-yl] benzoate;pentakis(carbon dioxide)
PubChem CID161354384
Molecular FormulaC181H205N15O49S
Molecular Weight3406.75 g/mol
Exact Mass3404.37
IUPAC Name[(2S,4S,5S)-2-[(3S,4R,6R)-5-azido-6-[(2S,3R,6S)-5-benzoyloxy-6-methoxy-2-methyl-4-phenylmethoxyoxan-3-yl]oxy-4-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-[(2R,4S,5S)-3-azido-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,6-dimethyloxan-3-yl] benzoate;[(2S,5R,6S)-5-[(2R,4S,5S)-3-azido-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-methoxy-6-methyl-4-phenylmethoxyoxan-3-yl] benzoate;[(5R,6S)-5-[(2R,4S,5S)-3-azido-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-methyl-4-phenylmethoxy-2-phenylsulfanyloxan-3-yl] benzoate;[(2S,5R,6S)-5-[(2R,4R,5S)-3-azido-5-hydroxy-4-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-methoxy-6-methyl-4-phenylmethoxyoxan-3-yl] benzoate;pentakis(carbon dioxide)
SMILESCO[C@H]1O[C@@H](C)[C@@H](O[C@H]2OC(COCc3ccccc3)[C@@H](C)[C@H](C)C2N=[N+]=[N-])C(OCc2ccccc2)C1OC(=O)c1ccccc1.CO[C@H]1O[C@@H](C)[C@@H](O[C@H]2OC(COCc3ccccc3)[C@@H](O)[C@H](C)C2N=[N+]=[N-])C(OCc2ccccc2)C1OC(=O)c1ccccc1.CO[C@H]1O[C@@H](C)[C@@H](O[C@H]2OC(COCc3ccccc3)[C@@H](O[C@@H]3OC(C)[C@@H](O[C@H]4OC(COCc5ccccc5)[C@@H](C)[C@H](C)C4N=[N+]=[N-])[C@H](C)C3OC(=O)c3ccccc3)[C@H](C)C2N=[N+]=[N-])C(OCc2ccccc2)C1OC(=O)c1ccccc1.C[C@@H]1OC(Sc2ccccc2)C(OC(=O)c2ccccc2)C(OCc2ccccc2)[C@@H]1O[C@H]1OC(COCc2ccccc2)[C@@H](C)[C@H](C)C1N=[N+]=[N-].O=C=O.O=C=O.O=C=O.O=C=O.O=C=O
InChIInChI=1S/C64H76N6O15.C41H45N3O7S.C36H43N3O8.C35H41N3O9.5CO2/c1-38-39(2)51(67-69-65)61(79-49(38)36-74-33-44-23-13-8-14-24-44)83-53-41(4)55(81-59(71)47-29-19-11-20-30-47)64(78-42(53)5)84-54-40(3)52(68-70-66)62(80-50(54)37-75-34-45-25-15-9-16-26-45)85-56-43(6)77-63(73-7)58(82-60(72)48-31-21-12-22-32-48)57(56)76-35-46-27-17-10-18-28-46;1-27-28(2)35(43-44-42)40(49-34(27)26-46-24-30-16-8-4-9-17-30)51-36-29(3)48-41(52-33-22-14-7-15-23-33)38(50-39(45)32-20-12-6-13-21-32)37(36)47-25-31-18-10-5-11-19-31;1-23-24(2)30(38-39-37)35(45-29(23)22-42-20-26-14-8-5-9-15-26)47-31-25(3)44-36(41-4)33(46-34(40)28-18-12-7-13-19-28)32(31)43-21-27-16-10-6-11-17-27;1-22-28(37-38-36)34(45-27(29(22)39)21-42-19-24-13-7-4-8-14-24)47-30-23(2)44-35(41-3)32(46-33(40)26-17-11-6-12-18-26)31(30)43-20-25-15-9-5-10-16-25;5*2-1-3/h8-32,38-43,49-58,61-64H,33-37H2,1-7H3;4-23,27-29,34-38,40-41H,24-26H2,1-3H3;5-19,23-25,29-33,35-36H,20-22H2,1-4H3;4-18,22-23,27-32,34-35,39H,19-21H2,1-3H3;;;;;/t38-,39-,40+,41-,42?,43-,49?,50?,51?,52?,53-,54-,55?,56+,57?,58?,61+,62+,63-,64-;27-,28-,29-,34?,35?,36+,37?,38?,40+,41?;23-,24-,25-,29?,30?,31+,32?,33?,35+,36-;22-,23+,27?,28?,29+,30-,31?,32?,34-,35+;;;;;/m0001...../s1
InChIKeyVOINFOHEJRDKOD-AOTRSMIOSA-N
XLogP28.45
TPSA824.67 Ų
H-Bond Donors1
H-Bond Acceptors55
Rotatable Bonds64
Heavy Atoms246
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003406.75
LogP ≤ 528.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1055

Analyze [(2S,4S,5S)-2-[(3S,4R,6R)-5-azido-6-[(2S,3R,6S)-5-benzoyloxy-6-methoxy-2-methyl-4-phenylmethoxyoxan-3-yl]oxy-4-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-[(2R,4S,5S)-3-azido-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,6-dimethyloxan-3-yl] benzoate;[(2S,5R,6S)-5-[(2R,4S,5S)-3-azido-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-methoxy-6-methyl-4-phenylmethoxyoxan-3-yl] benzoate;[(5R,6S)-5-[(2R,4S,5S)-3-azido-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-methyl-4-phenylmethoxy-2-phenylsulfanyloxan-3-yl] benzoate;[(2S,5R,6S)-5-[(2R,4R,5S)-3-azido-5-hydroxy-4-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-methoxy-6-methyl-4-phenylmethoxyoxan-3-yl] benzoate;pentakis(carbon dioxide) 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

[(2S,5R,6S)-5-[(2R,4R,5S)-3-azido-5-hydroxy-4-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-methoxy-6-methyl-4-phenylmethoxyoxan-3-yl] benzoate
CID 161354385
methyl (2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-azido-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-benzoyloxy-4-phenylmethoxy-6-phenylsulfanyloxane-2-carboxylate
CID 71484314
(2R,4S,5S)-3-azido-2-[(3S,4S,6S)-6-[(3S,4R)-5-azido-2-ethyl-4-methyl-6-(4-methylphenyl)sulfanyloxan-3-yl]oxy-2,4-dimethyl-5-phenylmethoxyoxan-3-yl]oxy-6-ethyl-4,5-dimethyloxane;carbon dioxide;methyl (3S,4S,6R)-3-[(2R,4R,5S)-3-azido-5-[(2S,4S,5S)-5-[(2R,4S,5S)-3-azido-6-ethyl-4,5-dimethyloxan-2-yl]oxy-4,6-dimethyl-3-phenylmethoxyoxan-2-yl]oxy-6-ethyl-4-methyloxan-2-yl]oxy-6-[(3S,4R,6R)-5-azido-2-(benzoyloxymethyl)-4,6-dimethyloxan-3-yl]oxy-5-benzoyloxy-4-methyloxane-2-carboxylate;methyl (3S,4S,6R)-6-[(3S,4R,6S)-5-azido-2-(benzoyloxymethyl)-6-methoxy-4-methyloxan-3-yl]oxy-5-benzoyloxy-3-hydroxy-4-methyloxane-2-carboxylate
CID 159548883
[(2R,3S,4S,5R,6S)-4-azido-2-methyl-5-phenylmethoxy-6-phenylsulfanyloxan-3-yl] benzoate
CID 11662915
[(3S,4R,6S)-3-[(2R,3S,5S)-6-acetyl-3-benzoyloxy-5-hydroxy-4-phenylmethoxyoxan-2-yl]oxy-5-azido-6-methoxy-4-methyloxan-2-yl]methyl benzoate
CID 158781291
[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-methoxy-4-phenylmethoxyoxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 101071812
[(1R,2S,3R,4S,5S,6S)-5-[(2R,3R,4R,5R,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2,3,4-tribenzoyloxy-6-hydroxycyclohexyl] benzoate
CID 10942124
[(2S,3R,4S,5R,6R)-4-[(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-methyl-3-phenylmethoxyoxan-2-yl]oxy-5-hydroxy-2-methoxy-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 102394562
[(2S,3R,4S,5R,6R)-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl] benzoate
CID 11249893
[(3S,4S,6R)-5-azido-6-[(3S,4S)-5-benzoyloxy-2,4,6-trimethyloxan-3-yl]oxy-3,4-dimethyloxan-2-yl]methyl benzoate
CID 89457548
methyl (2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-azido-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-benzoyloxy-6-methoxy-4-phenylmethoxyoxane-2-carboxylate
CID 122217992
methyl (2R,3S,6S)-3-[(2S,4R,5R)-3-azido-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-benzoyloxy-6-methoxy-4-phenylmethoxyoxane-2-carboxylate
CID 59621088

Frequently Asked Questions

What is the IUPAC name of [(2S,4S,5S)-2-[(3S,4R,6R)-5-azido-6-[(2S,3R,6S)-5-benzoyloxy-6-methoxy-2-methyl-4-phenylmethoxyoxan-3-yl]oxy-4-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-[(2R,4S,5S)-3-azido-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,6-dimethyloxan-3-yl] benzoate;[(2S,5R,6S)-5-[(2R,4S,5S)-3-azido-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-methoxy-6-methyl-4-phenylmethoxyoxan-3-yl] benzoate;[(5R,6S)-5-[(2R,4S,5S)-3-azido-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-methyl-4-phenylmethoxy-2-phenylsulfanyloxan-3-yl] benzoate;[(2S,5R,6S)-5-[(2R,4R,5S)-3-azido-5-hydroxy-4-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-methoxy-6-methyl-4-phenylmethoxyoxan-3-yl] benzoate;pentakis(carbon dioxide)?
The IUPAC name of [(2S,4S,5S)-2-[(3S,4R,6R)-5-azido-6-[(2S,3R,6S)-5-benzoyloxy-6-methoxy-2-methyl-4-phenylmethoxyoxan-3-yl]oxy-4-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-[(2R,4S,5S)-3-azido-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,6-dimethyloxan-3-yl] benzoate;[(2S,5R,6S)-5-[(2R,4S,5S)-3-azido-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-methoxy-6-methyl-4-phenylmethoxyoxan-3-yl] benzoate;[(5R,6S)-5-[(2R,4S,5S)-3-azido-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-methyl-4-phenylmethoxy-2-phenylsulfanyloxan-3-yl] benzoate;[(2S,5R,6S)-5-[(2R,4R,5S)-3-azido-5-hydroxy-4-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-methoxy-6-methyl-4-phenylmethoxyoxan-3-yl] benzoate;pentakis(carbon dioxide) (CID 161354384) is [(2S,4S,5S)-2-[(3S,4R,6R)-5-azido-6-[(2S,3R,6S)-5-benzoyloxy-6-methoxy-2-methyl-4-phenylmethoxyoxan-3-yl]oxy-4-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-[(2R,4S,5S)-3-azido-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,6-dimethyloxan-3-yl] benzoate;[(2S,5R,6S)-5-[(2R,4S,5S)-3-azido-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-methoxy-6-methyl-4-phenylmethoxyoxan-3-yl] benzoate;[(5R,6S)-5-[(2R,4S,5S)-3-azido-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-methyl-4-phenylmethoxy-2-phenylsulfanyloxan-3-yl] benzoate;[(2S,5R,6S)-5-[(2R,4R,5S)-3-azido-5-hydroxy-4-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-methoxy-6-methyl-4-phenylmethoxyoxan-3-yl] benzoate;pentakis(carbon dioxide).
What is the SMILES notation for [(2S,4S,5S)-2-[(3S,4R,6R)-5-azido-6-[(2S,3R,6S)-5-benzoyloxy-6-methoxy-2-methyl-4-phenylmethoxyoxan-3-yl]oxy-4-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-[(2R,4S,5S)-3-azido-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,6-dimethyloxan-3-yl] benzoate;[(2S,5R,6S)-5-[(2R,4S,5S)-3-azido-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-methoxy-6-methyl-4-phenylmethoxyoxan-3-yl] benzoate;[(5R,6S)-5-[(2R,4S,5S)-3-azido-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-methyl-4-phenylmethoxy-2-phenylsulfanyloxan-3-yl] benzoate;[(2S,5R,6S)-5-[(2R,4R,5S)-3-azido-5-hydroxy-4-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-methoxy-6-methyl-4-phenylmethoxyoxan-3-yl] benzoate;pentakis(carbon dioxide)?
The canonical SMILES for [(2S,4S,5S)-2-[(3S,4R,6R)-5-azido-6-[(2S,3R,6S)-5-benzoyloxy-6-methoxy-2-methyl-4-phenylmethoxyoxan-3-yl]oxy-4-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-[(2R,4S,5S)-3-azido-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,6-dimethyloxan-3-yl] benzoate;[(2S,5R,6S)-5-[(2R,4S,5S)-3-azido-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-methoxy-6-methyl-4-phenylmethoxyoxan-3-yl] benzoate;[(5R,6S)-5-[(2R,4S,5S)-3-azido-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-methyl-4-phenylmethoxy-2-phenylsulfanyloxan-3-yl] benzoate;[(2S,5R,6S)-5-[(2R,4R,5S)-3-azido-5-hydroxy-4-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-methoxy-6-methyl-4-phenylmethoxyoxan-3-yl] benzoate;pentakis(carbon dioxide) is CO[C@H]1O[C@@H](C)[C@@H](O[C@H]2OC(COCc3ccccc3)[C@@H](C)[C@H](C)C2N=[N+]=[N-])C(OCc2ccccc2)C1OC(=O)c1ccccc1.CO[C@H]1O[C@@H](C)[C@@H](O[C@H]2OC(COCc3ccccc3)[C@@H](O)[C@H](C)C2N=[N+]=[N-])C(OCc2ccccc2)C1OC(=O)c1ccccc1.CO[C@H]1O[C@@H](C)[C@@H](O[C@H]2OC(COCc3ccccc3)[C@@H](O[C@@H]3OC(C)[C@@H](O[C@H]4OC(COCc5ccccc5)[C@@H](C)[C@H](C)C4N=[N+]=[N-])[C@H](C)C3OC(=O)c3ccccc3)[C@H](C)C2N=[N+]=[N-])C(OCc2ccccc2)C1OC(=O)c1ccccc1.C[C@@H]1OC(Sc2ccccc2)C(OC(=O)c2ccccc2)C(OCc2ccccc2)[C@@H]1O[C@H]1OC(COCc2ccccc2)[C@@H](C)[C@H](C)C1N=[N+]=[N-].O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.
What is the InChIKey of [(2S,4S,5S)-2-[(3S,4R,6R)-5-azido-6-[(2S,3R,6S)-5-benzoyloxy-6-methoxy-2-methyl-4-phenylmethoxyoxan-3-yl]oxy-4-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-[(2R,4S,5S)-3-azido-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,6-dimethyloxan-3-yl] benzoate;[(2S,5R,6S)-5-[(2R,4S,5S)-3-azido-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-methoxy-6-methyl-4-phenylmethoxyoxan-3-yl] benzoate;[(5R,6S)-5-[(2R,4S,5S)-3-azido-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-methyl-4-phenylmethoxy-2-phenylsulfanyloxan-3-yl] benzoate;[(2S,5R,6S)-5-[(2R,4R,5S)-3-azido-5-hydroxy-4-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-methoxy-6-methyl-4-phenylmethoxyoxan-3-yl] benzoate;pentakis(carbon dioxide)?
The InChIKey is VOINFOHEJRDKOD-AOTRSMIOSA-N. The full InChI is InChI=1S/C64H76N6O15.C41H45N3O7S.C36H43N3O8.C35H41N3O9.5CO2/c1-38-39(2)51(67-69-65)61(79-49(38)36-74-33-44-23-13-8-14-24-44)83-53-41(4)55(81-59(71)47-29-19-11-20-30-47)64(78-42(53)5)84-54-40(3)52(68-70-66)62(80-50(54)37-75-34-45-25-15-9-16-26-45)85-56-43(6)77-63(73-7)58(82-60(72)48-31-21-12-22-32-48)57(56)76-35-46-27-17-10-18-28-46;1-27-28(2)35(43-44-42)40(49-34(27)26-46-24-30-16-8-4-9-17-30)51-36-29(3)48-41(52-33-22-14-7-15-23-33)38(50-39(45)32-20-12-6-13-21-32)37(36)47-25-31-18-10-5-11-19-31;1-23-24(2)30(38-39-37)35(45-29(23)22-42-20-26-14-8-5-9-15-26)47-31-25(3)44-36(41-4)33(46-34(40)28-18-12-7-13-19-28)32(31)43-21-27-16-10-6-11-17-27;1-22-28(37-38-36)34(45-27(29(22)39)21-42-19-24-13-7-4-8-14-24)47-30-23(2)44-35(41-3)32(46-33(40)26-17-11-6-12-18-26)31(30)43-20-25-15-9-5-10-16-25;5*2-1-3/h8-32,38-43,49-58,61-64H,33-37H2,1-7H3;4-23,27-29,34-38,40-41H,24-26H2,1-3H3;5-19,23-25,29-33,35-36H,20-22H2,1-4H3;4-18,22-23,27-32,34-35,39H,19-21H2,1-3H3;;;;;/t38-,39-,40+,41-,42?,43-,49?,50?,51?,52?,53-,54-,55?,56+,57?,58?,61+,62+,63-,64-;27-,28-,29-,34?,35?,36+,37?,38?,40+,41?;23-,24-,25-,29?,30?,31+,32?,33?,35+,36-;22-,23+,27?,28?,29+,30-,31?,32?,34-,35+;;;;;/m0001...../s1.
What are the key properties of [(2S,4S,5S)-2-[(3S,4R,6R)-5-azido-6-[(2S,3R,6S)-5-benzoyloxy-6-methoxy-2-methyl-4-phenylmethoxyoxan-3-yl]oxy-4-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-[(2R,4S,5S)-3-azido-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,6-dimethyloxan-3-yl] benzoate;[(2S,5R,6S)-5-[(2R,4S,5S)-3-azido-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-methoxy-6-methyl-4-phenylmethoxyoxan-3-yl] benzoate;[(5R,6S)-5-[(2R,4S,5S)-3-azido-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-methyl-4-phenylmethoxy-2-phenylsulfanyloxan-3-yl] benzoate;[(2S,5R,6S)-5-[(2R,4R,5S)-3-azido-5-hydroxy-4-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-methoxy-6-methyl-4-phenylmethoxyoxan-3-yl] benzoate;pentakis(carbon dioxide)?
[(2S,4S,5S)-2-[(3S,4R,6R)-5-azido-6-[(2S,3R,6S)-5-benzoyloxy-6-methoxy-2-methyl-4-phenylmethoxyoxan-3-yl]oxy-4-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-[(2R,4S,5S)-3-azido-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,6-dimethyloxan-3-yl] benzoate;[(2S,5R,6S)-5-[(2R,4S,5S)-3-azido-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-methoxy-6-methyl-4-phenylmethoxyoxan-3-yl] benzoate;[(5R,6S)-5-[(2R,4S,5S)-3-azido-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-methyl-4-phenylmethoxy-2-phenylsulfanyloxan-3-yl] benzoate;[(2S,5R,6S)-5-[(2R,4R,5S)-3-azido-5-hydroxy-4-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-methoxy-6-methyl-4-phenylmethoxyoxan-3-yl] benzoate;pentakis(carbon dioxide) has a molecular weight of 3406.75 g/mol, XLogP of 28.45, 64 rotatable bonds, 1 hydrogen bond donors, and 55 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S,5S)-2-[(3S,4R,6R)-5-azido-6-[(2S,3R,6S)-5-benzoyloxy-6-methoxy-2-methyl-4-phenylmethoxyoxan-3-yl]oxy-4-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-[(2R,4S,5S)-3-azido-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,6-dimethyloxan-3-yl] benzoate;[(2S,5R,6S)-5-[(2R,4S,5S)-3-azido-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-methoxy-6-methyl-4-phenylmethoxyoxan-3-yl] benzoate;[(5R,6S)-5-[(2R,4S,5S)-3-azido-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-methyl-4-phenylmethoxy-2-phenylsulfanyloxan-3-yl] benzoate;[(2S,5R,6S)-5-[(2R,4R,5S)-3-azido-5-hydroxy-4-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-methoxy-6-methyl-4-phenylmethoxyoxan-3-yl] benzoate;pentakis(carbon dioxide) is sourced from PubChem (CID 161354384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).