3-O-tert-butyl 5-O-[(1R,2S,5R,7S,11R,12S,15S,17S,18S,19S)-2,12-diacetyloxy-18-benzoyloxy-9-ethenyl-17-(2-hydroxypropan-2-yl)-14,19-dimethyl-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-15-yl] (4S,5R)-2-(2,4-dimethoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate;tert-butyl (4S,5S)-2-(2,6-dimethylphenyl)-5-formyloxy-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate;tert-butyl (4S,5S)-5-formyloxy-2-(4-methoxy-2-methylphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate;[(1R,2S,5R,7S,11R,12S,15S,17S,18S,19S)-2,12-diacetyloxy-9-ethenyl-15-hydroxy-17-(2-hydroxypropan-2-yl)-14,19-dimethyl-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-18-yl] benzoate

C131H175N3O39 — CID 164954496

IUPAC3-O-tert-butyl 5-O-[(1R,2S,5R,7S,11R,12S,15S,17S,18S,19S)-2,12-diacetyloxy-18-benzoyloxy-9-ethenyl-17-(2-hydroxypropan-2-yl)-14,19-dimethyl-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-15-yl] (4S,5R)-2-(2,4-dimethoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate;tert-butyl (4S,5S)-2-(2,6-dimethylphenyl)-5-formyloxy-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate;tert-butyl (4S,5S)-5-formyloxy-2-(4-methoxy-2-methylphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate;[(1R,2S,5R,7S,11R,12S,15S,17S,18S,19S)-2,12-diacetyloxy-9-ethenyl-15-hydroxy-17-(2-hydroxypropan-2-yl)-14,19-dimethyl-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-18-yl] benzoate
SMILESC=CC1O[C@H]2C[C@H]3OC[C@@]3(OC(C)=O)[C@H]3[C@H](OC(=O)c4ccccc4)[C@]4(C(C)(C)O)C[C@H](O)C(C)=C4[C@H](OC(C)=O)[C@H](O1)[C@]23C.C=CC1O[C@H]2C[C@H]3OC[C@@]3(OC(C)=O)[C@H]3[C@H](OC(=O)c4ccccc4)[C@]4(C(C)(C)O)C[C@H](OC(=O)[C@@H]5OC(c6ccc(OC)cc6OC)N(C(=O)OC(C)(C)C)[C@H]5CC(C)C)C(C)=C4[C@H](OC(C)=O)[C@H](O1)[C@]23C.COc1ccc(C2O[C@@H](OC=O)[C@H](CC(C)C)N2C(=O)OC(C)(C)C)c(C)c1.Cc1cccc(C)c1C1O[C@@H](OC=O)[C@H](CC(C)C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C55H71NO17.C34H42O11.C21H31NO6.C21H31NO5/c1-15-40-68-38-25-39-55(27-65-39,72-31(6)58)44-46(71-48(59)32-19-17-16-18-20-32)54(52(10,11)62)26-37(29(4)41(54)43(66-30(5)57)45(69-40)53(38,44)12)67-49(60)42-35(23-28(2)3)56(50(61)73-51(7,8)9)47(70-42)34-22-21-33(63-13)24-36(34)64-14;1-8-24-42-22-14-23-34(16-40-23,45-19(4)36)27-29(44-30(38)20-12-10-9-11-13-20)33(31(5,6)39)15-21(37)17(2)25(33)26(41-18(3)35)28(43-24)32(22,27)7;1-13(2)10-17-19(26-12-23)27-18(22(17)20(24)28-21(4,5)6)16-9-8-15(25-7)11-14(16)3;1-13(2)11-16-19(25-12-23)26-18(17-14(3)9-8-10-15(17)4)22(16)20(24)27-21(5,6)7/h15-22,24,28,35,37-40,42-47,62H,1,23,25-27H2,2-14H3;8-13,21-24,26-29,37,39H,1,14-16H2,2-7H3;8-9,11-13,17-19H,10H2,1-7H3;8-10,12-13,16,18-19H,11H2,1-7H3/t35-,37-,38-,39+,40?,42+,43-,44-,45-,46-,47?,53+,54-,55-;21-,22-,23+,24?,26-,27-,28-,29-,32+,33-,34-;17-,18?,19+;16-,18?,19+/m0000/s1
InChIKeyAZJZIWFCOJCBBR-KFNLXMRJSA-N
MW2415.82 g/mol
LogP19.02
Rot. Bonds30

About 3-O-tert-butyl 5-O-[(1R,2S,5R,7S,11R,12S,15S,17S,18S,19S)-2,12-diacetyloxy-18-benzoyloxy-9-ethenyl-17-(2-hydroxypropan-2-yl)-14,19-dimethyl-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-15-yl] (4S,5R)-2-(2,4-dimethoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate;tert-butyl (4S,5S)-2-(2,6-dimethylphenyl)-5-formyloxy-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate;tert-butyl (4S,5S)-5-formyloxy-2-(4-methoxy-2-methylphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate;[(1R,2S,5R,7S,11R,12S,15S,17S,18S,19S)-2,12-diacetyloxy-9-ethenyl-15-hydroxy-17-(2-hydroxypropan-2-yl)-14,19-dimethyl-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-18-yl] benzoate

3-O-tert-butyl 5-O-[(1R,2S,5R,7S,11R,12S,15S,17S,18S,19S)-2,12-diacetyloxy-18-benzoyloxy-9-ethenyl-17-(2-hydroxypropan-2-yl)-14,19-dimethyl-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-15-yl] (4S,5R)-2-(2,4-dimethoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate;tert-butyl (4S,5S)-2-(2,6-dimethylphenyl)-5-formyloxy-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate;tert-butyl (4S,5S)-5-formyloxy-2-(4-methoxy-2-methylphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate;[(1R,2S,5R,7S,11R,12S,15S,17S,18S,19S)-2,12-diacetyloxy-9-ethenyl-15-hydroxy-17-(2-hydroxypropan-2-yl)-14,19-dimethyl-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-18-yl] benzoate (PubChem CID 164954496) has the molecular formula C131H175N3O39 and a molecular weight of 2415.82 g/mol. Its IUPAC name is 3-O-tert-butyl 5-O-[(1R,2S,5R,7S,11R,12S,15S,17S,18S,19S)-2,12-diacetyloxy-18-benzoyloxy-9-ethenyl-17-(2-hydroxypropan-2-yl)-14,19-dimethyl-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-15-yl] (4S,5R)-2-(2,4-dimethoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate;tert-butyl (4S,5S)-2-(2,6-dimethylphenyl)-5-formyloxy-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate;tert-butyl (4S,5S)-5-formyloxy-2-(4-methoxy-2-methylphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate;[(1R,2S,5R,7S,11R,12S,15S,17S,18S,19S)-2,12-diacetyloxy-9-ethenyl-15-hydroxy-17-(2-hydroxypropan-2-yl)-14,19-dimethyl-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-18-yl] benzoate.

Molecular Properties

Compound Name3-O-tert-butyl 5-O-[(1R,2S,5R,7S,11R,12S,15S,17S,18S,19S)-2,12-diacetyloxy-18-benzoyloxy-9-ethenyl-17-(2-hydroxypropan-2-yl)-14,19-dimethyl-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-15-yl] (4S,5R)-2-(2,4-dimethoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate;tert-butyl (4S,5S)-2-(2,6-dimethylphenyl)-5-formyloxy-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate;tert-butyl (4S,5S)-5-formyloxy-2-(4-methoxy-2-methylphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate;[(1R,2S,5R,7S,11R,12S,15S,17S,18S,19S)-2,12-diacetyloxy-9-ethenyl-15-hydroxy-17-(2-hydroxypropan-2-yl)-14,19-dimethyl-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-18-yl] benzoate
PubChem CID164954496
Molecular FormulaC131H175N3O39
Molecular Weight2415.82 g/mol
Exact Mass2414.18
IUPAC Name3-O-tert-butyl 5-O-[(1R,2S,5R,7S,11R,12S,15S,17S,18S,19S)-2,12-diacetyloxy-18-benzoyloxy-9-ethenyl-17-(2-hydroxypropan-2-yl)-14,19-dimethyl-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-15-yl] (4S,5R)-2-(2,4-dimethoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate;tert-butyl (4S,5S)-2-(2,6-dimethylphenyl)-5-formyloxy-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate;tert-butyl (4S,5S)-5-formyloxy-2-(4-methoxy-2-methylphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate;[(1R,2S,5R,7S,11R,12S,15S,17S,18S,19S)-2,12-diacetyloxy-9-ethenyl-15-hydroxy-17-(2-hydroxypropan-2-yl)-14,19-dimethyl-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-18-yl] benzoate
SMILESC=CC1O[C@H]2C[C@H]3OC[C@@]3(OC(C)=O)[C@H]3[C@H](OC(=O)c4ccccc4)[C@]4(C(C)(C)O)C[C@H](O)C(C)=C4[C@H](OC(C)=O)[C@H](O1)[C@]23C.C=CC1O[C@H]2C[C@H]3OC[C@@]3(OC(C)=O)[C@H]3[C@H](OC(=O)c4ccccc4)[C@]4(C(C)(C)O)C[C@H](OC(=O)[C@@H]5OC(c6ccc(OC)cc6OC)N(C(=O)OC(C)(C)C)[C@H]5CC(C)C)C(C)=C4[C@H](OC(C)=O)[C@H](O1)[C@]23C.COc1ccc(C2O[C@@H](OC=O)[C@H](CC(C)C)N2C(=O)OC(C)(C)C)c(C)c1.Cc1cccc(C)c1C1O[C@@H](OC=O)[C@H](CC(C)C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C55H71NO17.C34H42O11.C21H31NO6.C21H31NO5/c1-15-40-68-38-25-39-55(27-65-39,72-31(6)58)44-46(71-48(59)32-19-17-16-18-20-32)54(52(10,11)62)26-37(29(4)41(54)43(66-30(5)57)45(69-40)53(38,44)12)67-49(60)42-35(23-28(2)3)56(50(61)73-51(7,8)9)47(70-42)34-22-21-33(63-13)24-36(34)64-14;1-8-24-42-22-14-23-34(16-40-23,45-19(4)36)27-29(44-30(38)20-12-10-9-11-13-20)33(31(5,6)39)15-21(37)17(2)25(33)26(41-18(3)35)28(43-24)32(22,27)7;1-13(2)10-17-19(26-12-23)27-18(22(17)20(24)28-21(4,5)6)16-9-8-15(25-7)11-14(16)3;1-13(2)11-16-19(25-12-23)26-18(17-14(3)9-8-10-15(17)4)22(16)20(24)27-21(5,6)7/h15-22,24,28,35,37-40,42-47,62H,1,23,25-27H2,2-14H3;8-13,21-24,26-29,37,39H,1,14-16H2,2-7H3;8-9,11-13,17-19H,10H2,1-7H3;8-10,12-13,16,18-19H,11H2,1-7H3/t35-,37-,38-,39+,40?,42+,43-,44-,45-,46-,47?,53+,54-,55-;21-,22-,23+,24?,26-,27-,28-,29-,32+,33-,34-;17-,18?,19+;16-,18?,19+/m0000/s1
InChIKeyAZJZIWFCOJCBBR-KFNLXMRJSA-N
XLogP19.02
TPSA496.77 Ų
H-Bond Donors3
H-Bond Acceptors39
Rotatable Bonds30
Heavy Atoms173
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002415.82
LogP ≤ 519.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1039

Computed Properties (RDKit)

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

Analyze 3-O-tert-butyl 5-O-[(1R,2S,5R,7S,11R,12S,15S,17S,18S,19S)-2,12-diacetyloxy-18-benzoyloxy-9-ethenyl-17-(2-hydroxypropan-2-yl)-14,19-dimethyl-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-15-yl] (4S,5R)-2-(2,4-dimethoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate;tert-butyl (4S,5S)-2-(2,6-dimethylphenyl)-5-formyloxy-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate;tert-butyl (4S,5S)-5-formyloxy-2-(4-methoxy-2-methylphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate;[(1R,2S,5R,7S,11R,12S,15S,17S,18S,19S)-2,12-diacetyloxy-9-ethenyl-15-hydroxy-17-(2-hydroxypropan-2-yl)-14,19-dimethyl-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-18-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 5-O-[(1R,2S,5R,7S,11R,12S,15S,17S,18S,19S)-2,12-diacetyloxy-18-benzoyloxy-9-ethenyl-17-(2-hydroxypropan-2-yl)-14,19-dimethyl-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-15-yl] (4S,5R)-2-(2,4-dimethoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate;tert-butyl (4S,5S)-2-(2,6-dimethylphenyl)-5-formyloxy-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate;tert-butyl (4S,5S)-5-formyloxy-2-(4-methoxy-2-methylphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate;[(1R,2S,5R,7S,11R,12S,15S,17S,18S,19S)-2,12-diacetyloxy-9-ethenyl-15-hydroxy-17-(2-hydroxypropan-2-yl)-14,19-dimethyl-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-18-yl] benzoate?
The IUPAC name of 3-O-tert-butyl 5-O-[(1R,2S,5R,7S,11R,12S,15S,17S,18S,19S)-2,12-diacetyloxy-18-benzoyloxy-9-ethenyl-17-(2-hydroxypropan-2-yl)-14,19-dimethyl-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-15-yl] (4S,5R)-2-(2,4-dimethoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate;tert-butyl (4S,5S)-2-(2,6-dimethylphenyl)-5-formyloxy-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate;tert-butyl (4S,5S)-5-formyloxy-2-(4-methoxy-2-methylphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate;[(1R,2S,5R,7S,11R,12S,15S,17S,18S,19S)-2,12-diacetyloxy-9-ethenyl-15-hydroxy-17-(2-hydroxypropan-2-yl)-14,19-dimethyl-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-18-yl] benzoate (CID 164954496) is 3-O-tert-butyl 5-O-[(1R,2S,5R,7S,11R,12S,15S,17S,18S,19S)-2,12-diacetyloxy-18-benzoyloxy-9-ethenyl-17-(2-hydroxypropan-2-yl)-14,19-dimethyl-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-15-yl] (4S,5R)-2-(2,4-dimethoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate;tert-butyl (4S,5S)-2-(2,6-dimethylphenyl)-5-formyloxy-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate;tert-butyl (4S,5S)-5-formyloxy-2-(4-methoxy-2-methylphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate;[(1R,2S,5R,7S,11R,12S,15S,17S,18S,19S)-2,12-diacetyloxy-9-ethenyl-15-hydroxy-17-(2-hydroxypropan-2-yl)-14,19-dimethyl-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-18-yl] benzoate.
What is the SMILES notation for 3-O-tert-butyl 5-O-[(1R,2S,5R,7S,11R,12S,15S,17S,18S,19S)-2,12-diacetyloxy-18-benzoyloxy-9-ethenyl-17-(2-hydroxypropan-2-yl)-14,19-dimethyl-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-15-yl] (4S,5R)-2-(2,4-dimethoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate;tert-butyl (4S,5S)-2-(2,6-dimethylphenyl)-5-formyloxy-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate;tert-butyl (4S,5S)-5-formyloxy-2-(4-methoxy-2-methylphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate;[(1R,2S,5R,7S,11R,12S,15S,17S,18S,19S)-2,12-diacetyloxy-9-ethenyl-15-hydroxy-17-(2-hydroxypropan-2-yl)-14,19-dimethyl-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-18-yl] benzoate?
The canonical SMILES for 3-O-tert-butyl 5-O-[(1R,2S,5R,7S,11R,12S,15S,17S,18S,19S)-2,12-diacetyloxy-18-benzoyloxy-9-ethenyl-17-(2-hydroxypropan-2-yl)-14,19-dimethyl-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-15-yl] (4S,5R)-2-(2,4-dimethoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate;tert-butyl (4S,5S)-2-(2,6-dimethylphenyl)-5-formyloxy-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate;tert-butyl (4S,5S)-5-formyloxy-2-(4-methoxy-2-methylphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate;[(1R,2S,5R,7S,11R,12S,15S,17S,18S,19S)-2,12-diacetyloxy-9-ethenyl-15-hydroxy-17-(2-hydroxypropan-2-yl)-14,19-dimethyl-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-18-yl] benzoate is C=CC1O[C@H]2C[C@H]3OC[C@@]3(OC(C)=O)[C@H]3[C@H](OC(=O)c4ccccc4)[C@]4(C(C)(C)O)C[C@H](O)C(C)=C4[C@H](OC(C)=O)[C@H](O1)[C@]23C.C=CC1O[C@H]2C[C@H]3OC[C@@]3(OC(C)=O)[C@H]3[C@H](OC(=O)c4ccccc4)[C@]4(C(C)(C)O)C[C@H](OC(=O)[C@@H]5OC(c6ccc(OC)cc6OC)N(C(=O)OC(C)(C)C)[C@H]5CC(C)C)C(C)=C4[C@H](OC(C)=O)[C@H](O1)[C@]23C.COc1ccc(C2O[C@@H](OC=O)[C@H](CC(C)C)N2C(=O)OC(C)(C)C)c(C)c1.Cc1cccc(C)c1C1O[C@@H](OC=O)[C@H](CC(C)C)N1C(=O)OC(C)(C)C.
What is the InChIKey of 3-O-tert-butyl 5-O-[(1R,2S,5R,7S,11R,12S,15S,17S,18S,19S)-2,12-diacetyloxy-18-benzoyloxy-9-ethenyl-17-(2-hydroxypropan-2-yl)-14,19-dimethyl-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-15-yl] (4S,5R)-2-(2,4-dimethoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate;tert-butyl (4S,5S)-2-(2,6-dimethylphenyl)-5-formyloxy-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate;tert-butyl (4S,5S)-5-formyloxy-2-(4-methoxy-2-methylphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate;[(1R,2S,5R,7S,11R,12S,15S,17S,18S,19S)-2,12-diacetyloxy-9-ethenyl-15-hydroxy-17-(2-hydroxypropan-2-yl)-14,19-dimethyl-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-18-yl] benzoate?
The InChIKey is AZJZIWFCOJCBBR-KFNLXMRJSA-N. The full InChI is InChI=1S/C55H71NO17.C34H42O11.C21H31NO6.C21H31NO5/c1-15-40-68-38-25-39-55(27-65-39,72-31(6)58)44-46(71-48(59)32-19-17-16-18-20-32)54(52(10,11)62)26-37(29(4)41(54)43(66-30(5)57)45(69-40)53(38,44)12)67-49(60)42-35(23-28(2)3)56(50(61)73-51(7,8)9)47(70-42)34-22-21-33(63-13)24-36(34)64-14;1-8-24-42-22-14-23-34(16-40-23,45-19(4)36)27-29(44-30(38)20-12-10-9-11-13-20)33(31(5,6)39)15-21(37)17(2)25(33)26(41-18(3)35)28(43-24)32(22,27)7;1-13(2)10-17-19(26-12-23)27-18(22(17)20(24)28-21(4,5)6)16-9-8-15(25-7)11-14(16)3;1-13(2)11-16-19(25-12-23)26-18(17-14(3)9-8-10-15(17)4)22(16)20(24)27-21(5,6)7/h15-22,24,28,35,37-40,42-47,62H,1,23,25-27H2,2-14H3;8-13,21-24,26-29,37,39H,1,14-16H2,2-7H3;8-9,11-13,17-19H,10H2,1-7H3;8-10,12-13,16,18-19H,11H2,1-7H3/t35-,37-,38-,39+,40?,42+,43-,44-,45-,46-,47?,53+,54-,55-;21-,22-,23+,24?,26-,27-,28-,29-,32+,33-,34-;17-,18?,19+;16-,18?,19+/m0000/s1.
What are the key properties of 3-O-tert-butyl 5-O-[(1R,2S,5R,7S,11R,12S,15S,17S,18S,19S)-2,12-diacetyloxy-18-benzoyloxy-9-ethenyl-17-(2-hydroxypropan-2-yl)-14,19-dimethyl-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-15-yl] (4S,5R)-2-(2,4-dimethoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate;tert-butyl (4S,5S)-2-(2,6-dimethylphenyl)-5-formyloxy-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate;tert-butyl (4S,5S)-5-formyloxy-2-(4-methoxy-2-methylphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate;[(1R,2S,5R,7S,11R,12S,15S,17S,18S,19S)-2,12-diacetyloxy-9-ethenyl-15-hydroxy-17-(2-hydroxypropan-2-yl)-14,19-dimethyl-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-18-yl] benzoate?
3-O-tert-butyl 5-O-[(1R,2S,5R,7S,11R,12S,15S,17S,18S,19S)-2,12-diacetyloxy-18-benzoyloxy-9-ethenyl-17-(2-hydroxypropan-2-yl)-14,19-dimethyl-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-15-yl] (4S,5R)-2-(2,4-dimethoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate;tert-butyl (4S,5S)-2-(2,6-dimethylphenyl)-5-formyloxy-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate;tert-butyl (4S,5S)-5-formyloxy-2-(4-methoxy-2-methylphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate;[(1R,2S,5R,7S,11R,12S,15S,17S,18S,19S)-2,12-diacetyloxy-9-ethenyl-15-hydroxy-17-(2-hydroxypropan-2-yl)-14,19-dimethyl-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-18-yl] benzoate has a molecular weight of 2415.82 g/mol, XLogP of 19.02, 30 rotatable bonds, 3 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 5-O-[(1R,2S,5R,7S,11R,12S,15S,17S,18S,19S)-2,12-diacetyloxy-18-benzoyloxy-9-ethenyl-17-(2-hydroxypropan-2-yl)-14,19-dimethyl-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-15-yl] (4S,5R)-2-(2,4-dimethoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate;tert-butyl (4S,5S)-2-(2,6-dimethylphenyl)-5-formyloxy-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate;tert-butyl (4S,5S)-5-formyloxy-2-(4-methoxy-2-methylphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate;[(1R,2S,5R,7S,11R,12S,15S,17S,18S,19S)-2,12-diacetyloxy-9-ethenyl-15-hydroxy-17-(2-hydroxypropan-2-yl)-14,19-dimethyl-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-18-yl] benzoate is sourced from PubChem (CID 164954496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).