5-O-[(2R,6S,7S,8S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-15-benzoyloxy-8,16-dihydroxy-7,19,20,20-tetramethyl-4-(morpholin-4-ylmethyl)-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-18-yl] 3-O-tert-butyl (2R,4S,5R)-2-(4-methoxyphenyl)-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate;5-O-[(2R,6S,7S,8S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-15-benzoyloxy-4-ethenyl-8,16-dihydroxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-18-yl] 3-O-tert-butyl (2R,4S,5R)-2-(4-methoxyphenyl)-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate;5-O-[(2R,6S,7S,8S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-15-benzoyloxy-4-ethenyl-16-hydroxy-7,19,20,20-tetramethyl-8-(2,2,2-trichloroethoxycarbonyloxy)-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-18-yl] 3-O-tert-butyl (2R,4S,5R)-2-(4-methoxyphenyl)-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate

C168H197Cl3N4O48 — CID 158136510

IUPAC5-O-[(2R,6S,7S,8S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-15-benzoyloxy-8,16-dihydroxy-7,19,20,20-tetramethyl-4-(morpholin-4-ylmethyl)-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-18-yl] 3-O-tert-butyl (2R,4S,5R)-2-(4-methoxyphenyl)-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate;5-O-[(2R,6S,7S,8S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-15-benzoyloxy-4-ethenyl-8,16-dihydroxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-18-yl] 3-O-tert-butyl (2R,4S,5R)-2-(4-methoxyphenyl)-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate;5-O-[(2R,6S,7S,8S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-15-benzoyloxy-4-ethenyl-16-hydroxy-7,19,20,20-tetramethyl-8-(2,2,2-trichloroethoxycarbonyloxy)-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-18-yl] 3-O-tert-butyl (2R,4S,5R)-2-(4-methoxyphenyl)-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate
SMILESC=CC1O[C@@H]2C3=C(C)[C@@H](OC(=O)[C@@H]4O[C@H](c5ccc(OC)cc5)N(C(=O)OC(C)(C)C)[C@H]4c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]4[C@]5(OC(C)=O)CO[C@@H]5C[C@H](O)[C@@]4(C)[C@@H]2O1)C3(C)C.C=CC1O[C@@H]2C3=C(C)[C@@H](OC(=O)[C@@H]4O[C@H](c5ccc(OC)cc5)N(C(=O)OC(C)(C)C)[C@H]4c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]4[C@]5(OC(C)=O)CO[C@@H]5C[C@H](OC(=O)OCC(Cl)(Cl)Cl)[C@@]4(C)[C@@H]2O1)C3(C)C.COc1ccc([C@H]2O[C@@H](C(=O)O[C@H]3C[C@@]4(O)[C@@H](OC(=O)c5ccccc5)[C@@H]5[C@]6(OC(C)=O)CO[C@@H]6C[C@H](O)[C@@]5(C)[C@@H]5OC(CN6CCOCC6)O[C@@H]5C(=C3C)C4(C)C)[C@H](c3ccccc3)N2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C57H64Cl3NO17.C57H70N2O16.C54H63NO15/c1-11-39-73-42-40-30(2)36(71-49(64)43-41(32-18-14-12-15-19-32)61(50(65)78-52(4,5)6)47(75-43)33-22-24-35(68-10)25-23-33)27-56(67,53(40,7)8)46(76-48(63)34-20-16-13-17-21-34)44-54(9,45(42)74-39)37(72-51(66)70-29-57(58,59)60)26-38-55(44,28-69-38)77-31(3)62;1-32-38(69-51(63)45-43(34-16-12-10-13-17-34)59(52(64)75-53(3,4)5)49(72-45)35-20-22-37(66-9)23-21-35)29-57(65)48(73-50(62)36-18-14-11-15-19-36)46-55(8,39(61)28-40-56(46,31-68-40)74-33(2)60)47-44(42(32)54(57,6)7)70-41(71-47)30-58-24-26-67-27-25-58;1-11-38-65-41-39-29(2)35(64-48(59)42-40(31-18-14-12-15-19-31)55(49(60)70-50(4,5)6)46(67-42)32-22-24-34(62-10)25-23-32)27-54(61,51(39,7)8)45(68-47(58)33-20-16-13-17-21-33)43-52(9,44(41)66-38)36(57)26-37-53(43,28-63-37)69-30(3)56/h11-25,36-39,41-47,67H,1,26-29H2,2-10H3;10-23,38-41,43-49,61,65H,24-31H2,1-9H3;11-25,35-38,40-46,57,61H,1,26-28H2,2-10H3/t36-,37-,38+,39?,41-,42+,43+,44-,45+,46-,47+,54+,55-,56+;38-,39-,40+,41?,43-,44+,45+,46-,47+,48-,49+,55+,56-,57+;35-,36-,37+,38?,40-,41+,42+,43-,44+,45-,46+,52+,53-,54+/m000/s1
InChIKeyFTKIXDPJGXMFDG-IIOZASJNSA-N
MW3146.76 g/mol
LogP22.93
Rot. Bonds30

About 5-O-[(2R,6S,7S,8S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-15-benzoyloxy-8,16-dihydroxy-7,19,20,20-tetramethyl-4-(morpholin-4-ylmethyl)-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-18-yl] 3-O-tert-butyl (2R,4S,5R)-2-(4-methoxyphenyl)-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate;5-O-[(2R,6S,7S,8S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-15-benzoyloxy-4-ethenyl-8,16-dihydroxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-18-yl] 3-O-tert-butyl (2R,4S,5R)-2-(4-methoxyphenyl)-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate;5-O-[(2R,6S,7S,8S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-15-benzoyloxy-4-ethenyl-16-hydroxy-7,19,20,20-tetramethyl-8-(2,2,2-trichloroethoxycarbonyloxy)-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-18-yl] 3-O-tert-butyl (2R,4S,5R)-2-(4-methoxyphenyl)-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate

5-O-[(2R,6S,7S,8S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-15-benzoyloxy-8,16-dihydroxy-7,19,20,20-tetramethyl-4-(morpholin-4-ylmethyl)-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-18-yl] 3-O-tert-butyl (2R,4S,5R)-2-(4-methoxyphenyl)-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate;5-O-[(2R,6S,7S,8S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-15-benzoyloxy-4-ethenyl-8,16-dihydroxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-18-yl] 3-O-tert-butyl (2R,4S,5R)-2-(4-methoxyphenyl)-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate;5-O-[(2R,6S,7S,8S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-15-benzoyloxy-4-ethenyl-16-hydroxy-7,19,20,20-tetramethyl-8-(2,2,2-trichloroethoxycarbonyloxy)-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-18-yl] 3-O-tert-butyl (2R,4S,5R)-2-(4-methoxyphenyl)-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate (PubChem CID 158136510) has the molecular formula C168H197Cl3N4O48 and a molecular weight of 3146.76 g/mol. Its IUPAC name is 5-O-[(2R,6S,7S,8S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-15-benzoyloxy-8,16-dihydroxy-7,19,20,20-tetramethyl-4-(morpholin-4-ylmethyl)-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-18-yl] 3-O-tert-butyl (2R,4S,5R)-2-(4-methoxyphenyl)-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate;5-O-[(2R,6S,7S,8S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-15-benzoyloxy-4-ethenyl-8,16-dihydroxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-18-yl] 3-O-tert-butyl (2R,4S,5R)-2-(4-methoxyphenyl)-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate;5-O-[(2R,6S,7S,8S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-15-benzoyloxy-4-ethenyl-16-hydroxy-7,19,20,20-tetramethyl-8-(2,2,2-trichloroethoxycarbonyloxy)-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-18-yl] 3-O-tert-butyl (2R,4S,5R)-2-(4-methoxyphenyl)-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-[(2R,6S,7S,8S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-15-benzoyloxy-8,16-dihydroxy-7,19,20,20-tetramethyl-4-(morpholin-4-ylmethyl)-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-18-yl] 3-O-tert-butyl (2R,4S,5R)-2-(4-methoxyphenyl)-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate;5-O-[(2R,6S,7S,8S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-15-benzoyloxy-4-ethenyl-8,16-dihydroxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-18-yl] 3-O-tert-butyl (2R,4S,5R)-2-(4-methoxyphenyl)-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate;5-O-[(2R,6S,7S,8S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-15-benzoyloxy-4-ethenyl-16-hydroxy-7,19,20,20-tetramethyl-8-(2,2,2-trichloroethoxycarbonyloxy)-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-18-yl] 3-O-tert-butyl (2R,4S,5R)-2-(4-methoxyphenyl)-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate
PubChem CID158136510
Molecular FormulaC168H197Cl3N4O48
Molecular Weight3146.76 g/mol
Exact Mass3143.22
IUPAC Name5-O-[(2R,6S,7S,8S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-15-benzoyloxy-8,16-dihydroxy-7,19,20,20-tetramethyl-4-(morpholin-4-ylmethyl)-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-18-yl] 3-O-tert-butyl (2R,4S,5R)-2-(4-methoxyphenyl)-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate;5-O-[(2R,6S,7S,8S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-15-benzoyloxy-4-ethenyl-8,16-dihydroxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-18-yl] 3-O-tert-butyl (2R,4S,5R)-2-(4-methoxyphenyl)-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate;5-O-[(2R,6S,7S,8S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-15-benzoyloxy-4-ethenyl-16-hydroxy-7,19,20,20-tetramethyl-8-(2,2,2-trichloroethoxycarbonyloxy)-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-18-yl] 3-O-tert-butyl (2R,4S,5R)-2-(4-methoxyphenyl)-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate
SMILESC=CC1O[C@@H]2C3=C(C)[C@@H](OC(=O)[C@@H]4O[C@H](c5ccc(OC)cc5)N(C(=O)OC(C)(C)C)[C@H]4c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]4[C@]5(OC(C)=O)CO[C@@H]5C[C@H](O)[C@@]4(C)[C@@H]2O1)C3(C)C.C=CC1O[C@@H]2C3=C(C)[C@@H](OC(=O)[C@@H]4O[C@H](c5ccc(OC)cc5)N(C(=O)OC(C)(C)C)[C@H]4c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]4[C@]5(OC(C)=O)CO[C@@H]5C[C@H](OC(=O)OCC(Cl)(Cl)Cl)[C@@]4(C)[C@@H]2O1)C3(C)C.COc1ccc([C@H]2O[C@@H](C(=O)O[C@H]3C[C@@]4(O)[C@@H](OC(=O)c5ccccc5)[C@@H]5[C@]6(OC(C)=O)CO[C@@H]6C[C@H](O)[C@@]5(C)[C@@H]5OC(CN6CCOCC6)O[C@@H]5C(=C3C)C4(C)C)[C@H](c3ccccc3)N2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C57H64Cl3NO17.C57H70N2O16.C54H63NO15/c1-11-39-73-42-40-30(2)36(71-49(64)43-41(32-18-14-12-15-19-32)61(50(65)78-52(4,5)6)47(75-43)33-22-24-35(68-10)25-23-33)27-56(67,53(40,7)8)46(76-48(63)34-20-16-13-17-21-34)44-54(9,45(42)74-39)37(72-51(66)70-29-57(58,59)60)26-38-55(44,28-69-38)77-31(3)62;1-32-38(69-51(63)45-43(34-16-12-10-13-17-34)59(52(64)75-53(3,4)5)49(72-45)35-20-22-37(66-9)23-21-35)29-57(65)48(73-50(62)36-18-14-11-15-19-36)46-55(8,39(61)28-40-56(46,31-68-40)74-33(2)60)47-44(42(32)54(57,6)7)70-41(71-47)30-58-24-26-67-27-25-58;1-11-38-65-41-39-29(2)35(64-48(59)42-40(31-18-14-12-15-19-31)55(49(60)70-50(4,5)6)46(67-42)32-22-24-34(62-10)25-23-32)27-54(61,51(39,7)8)45(68-47(58)33-20-16-13-17-21-33)43-52(9,44(41)66-38)36(57)26-37-53(43,28-63-37)69-30(3)56/h11-25,36-39,41-47,67H,1,26-29H2,2-10H3;10-23,38-41,43-49,61,65H,24-31H2,1-9H3;11-25,35-38,40-46,57,61H,1,26-28H2,2-10H3/t36-,37-,38+,39?,41-,42+,43+,44-,45+,46-,47+,54+,55-,56+;38-,39-,40+,41?,43-,44+,45+,46-,47+,48-,49+,55+,56-,57+;35-,36-,37+,38?,40-,41+,42+,43-,44+,45-,46+,52+,53-,54+/m000/s1
InChIKeyFTKIXDPJGXMFDG-IIOZASJNSA-N
XLogP22.93
TPSA612.92 Ų
H-Bond Donors5
H-Bond Acceptors49
Rotatable Bonds30
Heavy Atoms223
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003146.76
LogP ≤ 522.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1049

Analyze 5-O-[(2R,6S,7S,8S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-15-benzoyloxy-8,16-dihydroxy-7,19,20,20-tetramethyl-4-(morpholin-4-ylmethyl)-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-18-yl] 3-O-tert-butyl (2R,4S,5R)-2-(4-methoxyphenyl)-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate;5-O-[(2R,6S,7S,8S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-15-benzoyloxy-4-ethenyl-8,16-dihydroxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-18-yl] 3-O-tert-butyl (2R,4S,5R)-2-(4-methoxyphenyl)-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate;5-O-[(2R,6S,7S,8S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-15-benzoyloxy-4-ethenyl-16-hydroxy-7,19,20,20-tetramethyl-8-(2,2,2-trichloroethoxycarbonyloxy)-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-18-yl] 3-O-tert-butyl (2R,4S,5R)-2-(4-methoxyphenyl)-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-O-[(2R,6S,7S,8S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-15-benzoyloxy-8,16-dihydroxy-7,19,20,20-tetramethyl-4-(morpholin-4-ylmethyl)-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-18-yl] 3-O-tert-butyl (2R,4S,5R)-2-(4-methoxyphenyl)-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate;5-O-[(2R,6S,7S,8S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-15-benzoyloxy-4-ethenyl-8,16-dihydroxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-18-yl] 3-O-tert-butyl (2R,4S,5R)-2-(4-methoxyphenyl)-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate;5-O-[(2R,6S,7S,8S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-15-benzoyloxy-4-ethenyl-16-hydroxy-7,19,20,20-tetramethyl-8-(2,2,2-trichloroethoxycarbonyloxy)-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-18-yl] 3-O-tert-butyl (2R,4S,5R)-2-(4-methoxyphenyl)-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate?
The IUPAC name of 5-O-[(2R,6S,7S,8S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-15-benzoyloxy-8,16-dihydroxy-7,19,20,20-tetramethyl-4-(morpholin-4-ylmethyl)-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-18-yl] 3-O-tert-butyl (2R,4S,5R)-2-(4-methoxyphenyl)-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate;5-O-[(2R,6S,7S,8S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-15-benzoyloxy-4-ethenyl-8,16-dihydroxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-18-yl] 3-O-tert-butyl (2R,4S,5R)-2-(4-methoxyphenyl)-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate;5-O-[(2R,6S,7S,8S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-15-benzoyloxy-4-ethenyl-16-hydroxy-7,19,20,20-tetramethyl-8-(2,2,2-trichloroethoxycarbonyloxy)-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-18-yl] 3-O-tert-butyl (2R,4S,5R)-2-(4-methoxyphenyl)-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate (CID 158136510) is 5-O-[(2R,6S,7S,8S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-15-benzoyloxy-8,16-dihydroxy-7,19,20,20-tetramethyl-4-(morpholin-4-ylmethyl)-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-18-yl] 3-O-tert-butyl (2R,4S,5R)-2-(4-methoxyphenyl)-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate;5-O-[(2R,6S,7S,8S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-15-benzoyloxy-4-ethenyl-8,16-dihydroxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-18-yl] 3-O-tert-butyl (2R,4S,5R)-2-(4-methoxyphenyl)-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate;5-O-[(2R,6S,7S,8S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-15-benzoyloxy-4-ethenyl-16-hydroxy-7,19,20,20-tetramethyl-8-(2,2,2-trichloroethoxycarbonyloxy)-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-18-yl] 3-O-tert-butyl (2R,4S,5R)-2-(4-methoxyphenyl)-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-[(2R,6S,7S,8S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-15-benzoyloxy-8,16-dihydroxy-7,19,20,20-tetramethyl-4-(morpholin-4-ylmethyl)-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-18-yl] 3-O-tert-butyl (2R,4S,5R)-2-(4-methoxyphenyl)-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate;5-O-[(2R,6S,7S,8S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-15-benzoyloxy-4-ethenyl-8,16-dihydroxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-18-yl] 3-O-tert-butyl (2R,4S,5R)-2-(4-methoxyphenyl)-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate;5-O-[(2R,6S,7S,8S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-15-benzoyloxy-4-ethenyl-16-hydroxy-7,19,20,20-tetramethyl-8-(2,2,2-trichloroethoxycarbonyloxy)-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-18-yl] 3-O-tert-butyl (2R,4S,5R)-2-(4-methoxyphenyl)-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate?
The canonical SMILES for 5-O-[(2R,6S,7S,8S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-15-benzoyloxy-8,16-dihydroxy-7,19,20,20-tetramethyl-4-(morpholin-4-ylmethyl)-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-18-yl] 3-O-tert-butyl (2R,4S,5R)-2-(4-methoxyphenyl)-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate;5-O-[(2R,6S,7S,8S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-15-benzoyloxy-4-ethenyl-8,16-dihydroxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-18-yl] 3-O-tert-butyl (2R,4S,5R)-2-(4-methoxyphenyl)-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate;5-O-[(2R,6S,7S,8S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-15-benzoyloxy-4-ethenyl-16-hydroxy-7,19,20,20-tetramethyl-8-(2,2,2-trichloroethoxycarbonyloxy)-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-18-yl] 3-O-tert-butyl (2R,4S,5R)-2-(4-methoxyphenyl)-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate is C=CC1O[C@@H]2C3=C(C)[C@@H](OC(=O)[C@@H]4O[C@H](c5ccc(OC)cc5)N(C(=O)OC(C)(C)C)[C@H]4c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]4[C@]5(OC(C)=O)CO[C@@H]5C[C@H](O)[C@@]4(C)[C@@H]2O1)C3(C)C.C=CC1O[C@@H]2C3=C(C)[C@@H](OC(=O)[C@@H]4O[C@H](c5ccc(OC)cc5)N(C(=O)OC(C)(C)C)[C@H]4c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]4[C@]5(OC(C)=O)CO[C@@H]5C[C@H](OC(=O)OCC(Cl)(Cl)Cl)[C@@]4(C)[C@@H]2O1)C3(C)C.COc1ccc([C@H]2O[C@@H](C(=O)O[C@H]3C[C@@]4(O)[C@@H](OC(=O)c5ccccc5)[C@@H]5[C@]6(OC(C)=O)CO[C@@H]6C[C@H](O)[C@@]5(C)[C@@H]5OC(CN6CCOCC6)O[C@@H]5C(=C3C)C4(C)C)[C@H](c3ccccc3)N2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of 5-O-[(2R,6S,7S,8S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-15-benzoyloxy-8,16-dihydroxy-7,19,20,20-tetramethyl-4-(morpholin-4-ylmethyl)-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-18-yl] 3-O-tert-butyl (2R,4S,5R)-2-(4-methoxyphenyl)-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate;5-O-[(2R,6S,7S,8S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-15-benzoyloxy-4-ethenyl-8,16-dihydroxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-18-yl] 3-O-tert-butyl (2R,4S,5R)-2-(4-methoxyphenyl)-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate;5-O-[(2R,6S,7S,8S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-15-benzoyloxy-4-ethenyl-16-hydroxy-7,19,20,20-tetramethyl-8-(2,2,2-trichloroethoxycarbonyloxy)-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-18-yl] 3-O-tert-butyl (2R,4S,5R)-2-(4-methoxyphenyl)-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate?
The InChIKey is FTKIXDPJGXMFDG-IIOZASJNSA-N. The full InChI is InChI=1S/C57H64Cl3NO17.C57H70N2O16.C54H63NO15/c1-11-39-73-42-40-30(2)36(71-49(64)43-41(32-18-14-12-15-19-32)61(50(65)78-52(4,5)6)47(75-43)33-22-24-35(68-10)25-23-33)27-56(67,53(40,7)8)46(76-48(63)34-20-16-13-17-21-34)44-54(9,45(42)74-39)37(72-51(66)70-29-57(58,59)60)26-38-55(44,28-69-38)77-31(3)62;1-32-38(69-51(63)45-43(34-16-12-10-13-17-34)59(52(64)75-53(3,4)5)49(72-45)35-20-22-37(66-9)23-21-35)29-57(65)48(73-50(62)36-18-14-11-15-19-36)46-55(8,39(61)28-40-56(46,31-68-40)74-33(2)60)47-44(42(32)54(57,6)7)70-41(71-47)30-58-24-26-67-27-25-58;1-11-38-65-41-39-29(2)35(64-48(59)42-40(31-18-14-12-15-19-31)55(49(60)70-50(4,5)6)46(67-42)32-22-24-34(62-10)25-23-32)27-54(61,51(39,7)8)45(68-47(58)33-20-16-13-17-21-33)43-52(9,44(41)66-38)36(57)26-37-53(43,28-63-37)69-30(3)56/h11-25,36-39,41-47,67H,1,26-29H2,2-10H3;10-23,38-41,43-49,61,65H,24-31H2,1-9H3;11-25,35-38,40-46,57,61H,1,26-28H2,2-10H3/t36-,37-,38+,39?,41-,42+,43+,44-,45+,46-,47+,54+,55-,56+;38-,39-,40+,41?,43-,44+,45+,46-,47+,48-,49+,55+,56-,57+;35-,36-,37+,38?,40-,41+,42+,43-,44+,45-,46+,52+,53-,54+/m000/s1.
What are the key properties of 5-O-[(2R,6S,7S,8S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-15-benzoyloxy-8,16-dihydroxy-7,19,20,20-tetramethyl-4-(morpholin-4-ylmethyl)-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-18-yl] 3-O-tert-butyl (2R,4S,5R)-2-(4-methoxyphenyl)-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate;5-O-[(2R,6S,7S,8S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-15-benzoyloxy-4-ethenyl-8,16-dihydroxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-18-yl] 3-O-tert-butyl (2R,4S,5R)-2-(4-methoxyphenyl)-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate;5-O-[(2R,6S,7S,8S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-15-benzoyloxy-4-ethenyl-16-hydroxy-7,19,20,20-tetramethyl-8-(2,2,2-trichloroethoxycarbonyloxy)-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-18-yl] 3-O-tert-butyl (2R,4S,5R)-2-(4-methoxyphenyl)-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate?
5-O-[(2R,6S,7S,8S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-15-benzoyloxy-8,16-dihydroxy-7,19,20,20-tetramethyl-4-(morpholin-4-ylmethyl)-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-18-yl] 3-O-tert-butyl (2R,4S,5R)-2-(4-methoxyphenyl)-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate;5-O-[(2R,6S,7S,8S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-15-benzoyloxy-4-ethenyl-8,16-dihydroxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-18-yl] 3-O-tert-butyl (2R,4S,5R)-2-(4-methoxyphenyl)-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate;5-O-[(2R,6S,7S,8S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-15-benzoyloxy-4-ethenyl-16-hydroxy-7,19,20,20-tetramethyl-8-(2,2,2-trichloroethoxycarbonyloxy)-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-18-yl] 3-O-tert-butyl (2R,4S,5R)-2-(4-methoxyphenyl)-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate has a molecular weight of 3146.76 g/mol, XLogP of 22.93, 30 rotatable bonds, 5 hydrogen bond donors, and 49 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[(2R,6S,7S,8S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-15-benzoyloxy-8,16-dihydroxy-7,19,20,20-tetramethyl-4-(morpholin-4-ylmethyl)-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-18-yl] 3-O-tert-butyl (2R,4S,5R)-2-(4-methoxyphenyl)-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate;5-O-[(2R,6S,7S,8S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-15-benzoyloxy-4-ethenyl-8,16-dihydroxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-18-yl] 3-O-tert-butyl (2R,4S,5R)-2-(4-methoxyphenyl)-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate;5-O-[(2R,6S,7S,8S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-15-benzoyloxy-4-ethenyl-16-hydroxy-7,19,20,20-tetramethyl-8-(2,2,2-trichloroethoxycarbonyloxy)-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-18-yl] 3-O-tert-butyl (2R,4S,5R)-2-(4-methoxyphenyl)-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate is sourced from PubChem (CID 158136510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).