5-O-[(2R,4S,9S,12R,15S)-4-acetyloxy-2-benzoyloxy-14,17,17-trimethyl-11-oxo-9,12-bis[(2,2,2-trichloroacetyl)oxy]-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-O-tert-butyl 2-(2,4-dimethoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate

C53H61Cl6NO17 — CID 25012883

IUPAC5-O-[(2R,4S,9S,12R,15S)-4-acetyloxy-2-benzoyloxy-14,17,17-trimethyl-11-oxo-9,12-bis[(2,2,2-trichloroacetyl)oxy]-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-O-tert-butyl 2-(2,4-dimethoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate
SMILESCOc1ccc(C2OC(C(=O)O[C@H]3CC4C(OC(=O)c5ccccc5)C5C(C(=O)[C@H](OC(=O)C(Cl)(Cl)Cl)C(=C3C)C4(C)C)[C@@H](OC(=O)C(Cl)(Cl)Cl)CC3OC[C@]35OC(C)=O)C(CC(C)C)N2C(=O)OC(C)(C)C)c(OC)c1
InChIInChI=1S/C53H61Cl6NO17/c1-24(2)19-31-41(73-43(60(31)48(67)77-49(5,6)7)29-18-17-28(68-10)20-33(29)69-11)45(64)71-32-21-30-40(74-44(63)27-15-13-12-14-16-27)38-36(39(62)42(75-47(66)53(57,58)59)37(25(32)3)50(30,8)9)34(72-46(65)52(54,55)56)22-35-51(38,23-70-35)76-26(4)61/h12-18,20,24,30-32,34-36,38,40-43H,19,21-23H2,1-11H3/t30?,31?,32-,34-,35?,36?,38?,40?,41?,42+,43?,51-/m0/s1
InChIKeyPQQNMUUVCCFCFG-IOXLTKOJSA-N
MW1196.78 g/mol
LogP9.74
Rot. Bonds12

About 5-O-[(2R,4S,9S,12R,15S)-4-acetyloxy-2-benzoyloxy-14,17,17-trimethyl-11-oxo-9,12-bis[(2,2,2-trichloroacetyl)oxy]-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-O-tert-butyl 2-(2,4-dimethoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate

5-O-[(2R,4S,9S,12R,15S)-4-acetyloxy-2-benzoyloxy-14,17,17-trimethyl-11-oxo-9,12-bis[(2,2,2-trichloroacetyl)oxy]-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-O-tert-butyl 2-(2,4-dimethoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate (PubChem CID 25012883) has the molecular formula C53H61Cl6NO17 and a molecular weight of 1196.78 g/mol. Its IUPAC name is 5-O-[(2R,4S,9S,12R,15S)-4-acetyloxy-2-benzoyloxy-14,17,17-trimethyl-11-oxo-9,12-bis[(2,2,2-trichloroacetyl)oxy]-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-O-tert-butyl 2-(2,4-dimethoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-[(2R,4S,9S,12R,15S)-4-acetyloxy-2-benzoyloxy-14,17,17-trimethyl-11-oxo-9,12-bis[(2,2,2-trichloroacetyl)oxy]-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-O-tert-butyl 2-(2,4-dimethoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate
PubChem CID25012883
Molecular FormulaC53H61Cl6NO17
Molecular Weight1196.78 g/mol
Exact Mass1193.21
IUPAC Name5-O-[(2R,4S,9S,12R,15S)-4-acetyloxy-2-benzoyloxy-14,17,17-trimethyl-11-oxo-9,12-bis[(2,2,2-trichloroacetyl)oxy]-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-O-tert-butyl 2-(2,4-dimethoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate
SMILESCOc1ccc(C2OC(C(=O)O[C@H]3CC4C(OC(=O)c5ccccc5)C5C(C(=O)[C@H](OC(=O)C(Cl)(Cl)Cl)C(=C3C)C4(C)C)[C@@H](OC(=O)C(Cl)(Cl)Cl)CC3OC[C@]35OC(C)=O)C(CC(C)C)N2C(=O)OC(C)(C)C)c(OC)c1
InChIInChI=1S/C53H61Cl6NO17/c1-24(2)19-31-41(73-43(60(31)48(67)77-49(5,6)7)29-18-17-28(68-10)20-33(29)69-11)45(64)71-32-21-30-40(74-44(63)27-15-13-12-14-16-27)38-36(39(62)42(75-47(66)53(57,58)59)37(25(32)3)50(30,8)9)34(72-46(65)52(54,55)56)22-35-51(38,23-70-35)76-26(4)61/h12-18,20,24,30-32,34-36,38,40-43H,19,21-23H2,1-11H3/t30?,31?,32-,34-,35?,36?,38?,40?,41?,42+,43?,51-/m0/s1
InChIKeyPQQNMUUVCCFCFG-IOXLTKOJSA-N
XLogP9.74
TPSA215.03 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001196.78
LogP ≤ 59.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 5-O-[(2R,4S,9S,12R,15S)-4-acetyloxy-2-benzoyloxy-14,17,17-trimethyl-11-oxo-9,12-bis[(2,2,2-trichloroacetyl)oxy]-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-O-tert-butyl 2-(2,4-dimethoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate with MolForge

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Related Compounds

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] (5R)-2-(2,4-dimethoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate
CID 130470859
5-O-[(1R,2S,5R,7S,12S,15S,17S,18S,19S)-2-acetyloxy-18-benzoyloxy-9-ethenyl-17-(2-hydroxypropan-2-yl)-12,14,19-trimethyl-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-15-yl] 3-O-tert-butyl (4S,5R)-2-(2-methoxy-4-methylphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate
CID 121298010
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
3-O-tert-butyl 5-O-methyl (5R)-2-(2,4-dimethoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate
CID 174163738
3-O-tert-butyl 5-O-(2,2-dimethylpropanoyl) (4S,5R)-2-(2,4-dimethoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate
CID 24829808
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (4S,5R)-2-(2,4-dimethoxyphenyl)-3-(2-methylphenyl)sulfanyl-4-phenyl-1,3-oxazolidine-5-carboxylate
CID 59782255
3-O-tert-butyl 5-O-[(1R,2S,3R,4R,7R,9S,10S)-1-hydroxy-2,4,10,12,14,17,17-heptamethyl-11-oxo-9-phenylmethoxycarbonyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (4S,5R)-2-(2-methoxy-4-methylphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate
CID 58291153
1-O-[(1R,2S,3S,9R,10R,12S,15R)-4-acetyloxy-2-benzoyloxy-9,12-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 5-O-tert-butyl (2S,3R)-2-hydroxy-3-phenylpentanedioate
CID 157366122
CID 158465771
CID 158465771
[(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4-acetyloxy-2-benzoyloxy-1,12-dihydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (4S)-3-(2-aminoperoxyphenyl)sulfanyl-2-(2,4-dimethoxyphenyl)-4-phenyl-1,3-oxazolidine-5-carboxylate
CID 58624947
3-O-tert-butyl 5-O-[(1S,2S,3R,4S,7R,9S,10S,12R,15R)-4,12-diacetyloxy-2-benzoyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (4S,5R)-2,2-dimethyl-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate
CID 10260412
[(4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 158635015

Frequently Asked Questions

What is the IUPAC name of 5-O-[(2R,4S,9S,12R,15S)-4-acetyloxy-2-benzoyloxy-14,17,17-trimethyl-11-oxo-9,12-bis[(2,2,2-trichloroacetyl)oxy]-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-O-tert-butyl 2-(2,4-dimethoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate?
The IUPAC name of 5-O-[(2R,4S,9S,12R,15S)-4-acetyloxy-2-benzoyloxy-14,17,17-trimethyl-11-oxo-9,12-bis[(2,2,2-trichloroacetyl)oxy]-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-O-tert-butyl 2-(2,4-dimethoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate (CID 25012883) is 5-O-[(2R,4S,9S,12R,15S)-4-acetyloxy-2-benzoyloxy-14,17,17-trimethyl-11-oxo-9,12-bis[(2,2,2-trichloroacetyl)oxy]-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-O-tert-butyl 2-(2,4-dimethoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-[(2R,4S,9S,12R,15S)-4-acetyloxy-2-benzoyloxy-14,17,17-trimethyl-11-oxo-9,12-bis[(2,2,2-trichloroacetyl)oxy]-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-O-tert-butyl 2-(2,4-dimethoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate?
The canonical SMILES for 5-O-[(2R,4S,9S,12R,15S)-4-acetyloxy-2-benzoyloxy-14,17,17-trimethyl-11-oxo-9,12-bis[(2,2,2-trichloroacetyl)oxy]-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-O-tert-butyl 2-(2,4-dimethoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate is COc1ccc(C2OC(C(=O)O[C@H]3CC4C(OC(=O)c5ccccc5)C5C(C(=O)[C@H](OC(=O)C(Cl)(Cl)Cl)C(=C3C)C4(C)C)[C@@H](OC(=O)C(Cl)(Cl)Cl)CC3OC[C@]35OC(C)=O)C(CC(C)C)N2C(=O)OC(C)(C)C)c(OC)c1.
What is the InChIKey of 5-O-[(2R,4S,9S,12R,15S)-4-acetyloxy-2-benzoyloxy-14,17,17-trimethyl-11-oxo-9,12-bis[(2,2,2-trichloroacetyl)oxy]-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-O-tert-butyl 2-(2,4-dimethoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate?
The InChIKey is PQQNMUUVCCFCFG-IOXLTKOJSA-N. The full InChI is InChI=1S/C53H61Cl6NO17/c1-24(2)19-31-41(73-43(60(31)48(67)77-49(5,6)7)29-18-17-28(68-10)20-33(29)69-11)45(64)71-32-21-30-40(74-44(63)27-15-13-12-14-16-27)38-36(39(62)42(75-47(66)53(57,58)59)37(25(32)3)50(30,8)9)34(72-46(65)52(54,55)56)22-35-51(38,23-70-35)76-26(4)61/h12-18,20,24,30-32,34-36,38,40-43H,19,21-23H2,1-11H3/t30?,31?,32-,34-,35?,36?,38?,40?,41?,42+,43?,51-/m0/s1.
What are the key properties of 5-O-[(2R,4S,9S,12R,15S)-4-acetyloxy-2-benzoyloxy-14,17,17-trimethyl-11-oxo-9,12-bis[(2,2,2-trichloroacetyl)oxy]-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-O-tert-butyl 2-(2,4-dimethoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate?
5-O-[(2R,4S,9S,12R,15S)-4-acetyloxy-2-benzoyloxy-14,17,17-trimethyl-11-oxo-9,12-bis[(2,2,2-trichloroacetyl)oxy]-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-O-tert-butyl 2-(2,4-dimethoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate has a molecular weight of 1196.78 g/mol, XLogP of 9.74, 12 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[(2R,4S,9S,12R,15S)-4-acetyloxy-2-benzoyloxy-14,17,17-trimethyl-11-oxo-9,12-bis[(2,2,2-trichloroacetyl)oxy]-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-O-tert-butyl 2-(2,4-dimethoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate is sourced from PubChem (CID 25012883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).