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

C55H71NO17 — CID 130470859

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] (5R)-2-(2,4-dimethoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate
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](OC(=O)[C@@H]5OC(c6ccc(OC)cc6OC)N(C(=O)OC(C)(C)C)C5CC(C)C)C(C)=C4[C@H](OC(C)=O)[C@H](O1)[C@]23C
InChIInChI=1S/C55H71NO17/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/h15-22,24,28,35,37-40,42-47,62H,1,23,25-27H2,2-14H3/t35?,37-,38-,39+,40?,42+,43-,44-,45-,46-,47?,53+,54-,55-/m0/s1
InChIKeyXHEIHMAJLUEWLW-HFJKGDFLSA-N
MW1018.16 g/mol
LogP7.34
Rot. Bonds13

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] (5R)-2-(2,4-dimethoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate

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 (PubChem CID 130470859) has the molecular formula C55H71NO17 and a molecular weight of 1018.16 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] (5R)-2-(2,4-dimethoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate.

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] (5R)-2-(2,4-dimethoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate
PubChem CID130470859
Molecular FormulaC55H71NO17
Molecular Weight1018.16 g/mol
Exact Mass1017.47
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] (5R)-2-(2,4-dimethoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate
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](OC(=O)[C@@H]5OC(c6ccc(OC)cc6OC)N(C(=O)OC(C)(C)C)C5CC(C)C)C(C)=C4[C@H](OC(C)=O)[C@H](O1)[C@]23C
InChIInChI=1S/C55H71NO17/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/h15-22,24,28,35,37-40,42-47,62H,1,23,25-27H2,2-14H3/t35?,37-,38-,39+,40?,42+,43-,44-,45-,46-,47?,53+,54-,55-/m0/s1
InChIKeyXHEIHMAJLUEWLW-HFJKGDFLSA-N
XLogP7.34
TPSA210.35 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds13
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001018.16
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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] (5R)-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] (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
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
[(1R,5R,7S,11R,12S,15S,18S,19S)-2,12-diacetyloxy-9-ethenyl-15-[(2S,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-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 174163705
CID 158465771
CID 158465771
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
[(2S,5R,7S,9S,11R,12S,15S,17S,18S,19S)-2,12-diacetyloxy-9-ethenyl-17-(2-hydroxypropan-2-yl)-14,19-dimethyl-18-phenylmethoxy-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-15-yl] (2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 168736550
[(2S,11R,12S,15S,18S)-2,12-diacetyloxy-9-ethenyl-17-hydroxy-15-[(3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-14,19,20,20-tetramethyl-4,8,10-trioxapentacyclo[9.7.1.113,17.02,5.07,19]icos-13-en-18-yl] benzoate
CID 153489248
[(1S,2S,5R,7S,11S,12S,15S,17R,18S,19S)-2-acetyloxy-9-ethenyl-17-(2-hydroxypropan-2-yl)-12,14,18,19-tetramethyl-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-15-yl] (2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;tert-butyl 2-(2,6-dimethoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate;3-O-tert-butyl 5-O-[(E,2S,5S)-5-[(4S,6S)-2-ethenyl-6-ethyl-5,5-dimethyl-1,3-dioxan-4-yl]-3,4-dimethylhex-3-en-2-yl] (5R)-2-(2,4-dimethoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate;tert-butyl 2-(4-methoxy-2-methylphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate;bis(carbon dioxide);(E,2S,5S)-5-[(4S,6S)-2-ethenyl-6-ethyl-5,5-dimethyl-1,3-dioxan-4-yl]-3,4-dimethylhex-3-en-2-ol
CID 158256724
[(1S,2R,3S,5S,8R,9R,10S,11R,13R,16S)-5,8,11,16-tetraacetyloxy-2-benzoyloxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-9-yl] benzoate
CID 162881727
[(1R,2S,5R,7S,11R,12S,15S,17S,18S,19S)-2-acetyloxy-9-ethenyl-17-hydroxy-15-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-14,19,20,20-tetramethyl-12-propanoyloxy-4,8,10-trioxapentacyclo[9.7.1.113,17.02,5.07,19]icos-13-en-18-yl] benzoate
CID 11600422
[(1S,2R,3S,5S,8R,9R,10R,11R,13S,16S)-5,9,11,16-tetraacetyloxy-2-benzoyloxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-8-yl] benzoate
CID 162912170
[(1R,2S,3S,5S,8R,9R,10S,11S,13R,16S)-2,5,11,16-tetraacetyloxy-9-benzoyloxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-8-yl] benzoate
CID 10101751

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] (5R)-2-(2,4-dimethoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate?
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] (5R)-2-(2,4-dimethoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate (CID 130470859) 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] (5R)-2-(2,4-dimethoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate.
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] (5R)-2-(2,4-dimethoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate?
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] (5R)-2-(2,4-dimethoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate 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](OC(=O)[C@@H]5OC(c6ccc(OC)cc6OC)N(C(=O)OC(C)(C)C)C5CC(C)C)C(C)=C4[C@H](OC(C)=O)[C@H](O1)[C@]23C.
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] (5R)-2-(2,4-dimethoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate?
The InChIKey is XHEIHMAJLUEWLW-HFJKGDFLSA-N. The full InChI is InChI=1S/C55H71NO17/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/h15-22,24,28,35,37-40,42-47,62H,1,23,25-27H2,2-14H3/t35?,37-,38-,39+,40?,42+,43-,44-,45-,46-,47?,53+,54-,55-/m0/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] (5R)-2-(2,4-dimethoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate?
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 has a molecular weight of 1018.16 g/mol, XLogP of 7.34, 13 rotatable bonds, 1 hydrogen bond donors, and 17 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] (5R)-2-(2,4-dimethoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate is sourced from PubChem (CID 130470859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).