3-O-tert-butyl 5-O-[(1R,2S,4R,7R,9S,10S,12R,15S)-1-hydroxy-9-methoxy-2,4,10,12,14,17,17-heptamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (4S,5R)-2-(4-methylphenyl)-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate;[(1R,2S,4R,7R,9S,10S,12R,15S)-1-hydroxy-9-methoxy-2,4,10,12,14,17,17-heptamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate

C84H116N2O18 — CID 159027754

About 3-O-tert-butyl 5-O-[(1R,2S,4R,7R,9S,10S,12R,15S)-1-hydroxy-9-methoxy-2,4,10,12,14,17,17-heptamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (4S,5R)-2-(4-methylphenyl)-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate;[(1R,2S,4R,7R,9S,10S,12R,15S)-1-hydroxy-9-methoxy-2,4,10,12,14,17,17-heptamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate

3-O-tert-butyl 5-O-[(1R,2S,4R,7R,9S,10S,12R,15S)-1-hydroxy-9-methoxy-2,4,10,12,14,17,17-heptamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (4S,5R)-2-(4-methylphenyl)-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate;[(1R,2S,4R,7R,9S,10S,12R,15S)-1-hydroxy-9-methoxy-2,4,10,12,14,17,17-heptamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate (PubChem CID 159027754) has the molecular formula C84H116N2O18 and a molecular weight of 1441.85 g/mol. Its IUPAC name is 3-O-tert-butyl 5-O-[(1R,2S,4R,7R,9S,10S,12R,15S)-1-hydroxy-9-methoxy-2,4,10,12,14,17,17-heptamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (4S,5R)-2-(4-methylphenyl)-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate;[(1R,2S,4R,7R,9S,10S,12R,15S)-1-hydroxy-9-methoxy-2,4,10,12,14,17,17-heptamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: 3-O-tert-butyl 5-O-[(1R,2S,4R,7R,9S,10S,12R,15S)-1-hydroxy-9-methoxy-2,4,10,12,14,17,17-heptamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (4S,5R)-2-(4-methylphenyl)-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate;[(1R,2S,4R,7R,9S,10S,12R,15S)-1-hydroxy-9-methoxy-2,4,10,12,14,17,17-heptamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
• PubChem CID: 159027754
• Molecular Formula: C84H116N2O18
• Molecular Weight: 1441.85 g/mol
• Exact Mass: 1440.82
• IUPAC Name: 3-O-tert-butyl 5-O-[(1R,2S,4R,7R,9S,10S,12R,15S)-1-hydroxy-9-methoxy-2,4,10,12,14,17,17-heptamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (4S,5R)-2-(4-methylphenyl)-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate;[(1R,2S,4R,7R,9S,10S,12R,15S)-1-hydroxy-9-methoxy-2,4,10,12,14,17,17-heptamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
• SMILES: CO[C@H]1C[C@H]2OC[C@@]2(C)C2C(C)[C@]3(O)C[C@H](OC(=O)C(O)C(NC(=O)OC(C)(C)C)c4ccccc4)C(C)=C([C@@H](C)C(=O)[C@@]21C)C3(C)C.CO[C@H]1C[C@H]2OC[C@@]2(C)C2C(C)[C@]3(O)C[C@H](OC(=O)[C@@H]4OC(c5ccc(C)cc5)N(C(=O)OC(C)(C)C)[C@H]4c4ccccc4)C(C)=C([C@@H](C)C(=O)[C@@]21C)C3(C)C
• InChI: InChI=1S/C46H61NO9.C38H55NO9/c1-25-18-20-30(21-19-25)39-47(41(50)56-42(5,6)7)35(29-16-14-13-15-17-29)36(55-39)40(49)54-31-23-46(51)28(4)37-44(10)24-53-32(44)22-33(52-12)45(37,11)38(48)27(3)34(26(31)2)43(46,8)9;1-20-24(47-32(42)29(40)28(23-15-13-12-14-16-23)39-33(43)48-34(4,5)6)18-38(44)22(3)30-36(9)19-46-25(36)17-26(45-11)37(30,10)31(41)21(2)27(20)35(38,7)8/h13-21,27-28,31-33,35-37,39,51H,22-24H2,1-12H3;12-16,21-22,24-26,28-30,40,44H,17-19H2,1-11H3,(H,39,43)/t27-,28?,31+,32-,33+,35+,36-,37?,39?,44-,45-,46-;21-,22?,24+,25-,26+,28?,29?,30?,36-,37-,38-/m11/s1
• InChIKey: JUMIVKGIDSRTIS-BVIVAVJVSA-N
• XLogP: 13.37
• TPSA: 261.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1441.85
LogP ≤ 5	13.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 5-O-[(1R,2S,4R,7R,9S,10S,12R,15S)-1-hydroxy-9-methoxy-2,4,10,12,14,17,17-heptamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (4S,5R)-2-(4-methylphenyl)-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate;[(1R,2S,4R,7R,9S,10S,12R,15S)-1-hydroxy-9-methoxy-2,4,10,12,14,17,17-heptamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?

The IUPAC name of 3-O-tert-butyl 5-O-[(1R,2S,4R,7R,9S,10S,12R,15S)-1-hydroxy-9-methoxy-2,4,10,12,14,17,17-heptamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (4S,5R)-2-(4-methylphenyl)-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate;[(1R,2S,4R,7R,9S,10S,12R,15S)-1-hydroxy-9-methoxy-2,4,10,12,14,17,17-heptamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate (CID 159027754) is 3-O-tert-butyl 5-O-[(1R,2S,4R,7R,9S,10S,12R,15S)-1-hydroxy-9-methoxy-2,4,10,12,14,17,17-heptamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (4S,5R)-2-(4-methylphenyl)-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate;[(1R,2S,4R,7R,9S,10S,12R,15S)-1-hydroxy-9-methoxy-2,4,10,12,14,17,17-heptamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate.

What is the SMILES notation for 3-O-tert-butyl 5-O-[(1R,2S,4R,7R,9S,10S,12R,15S)-1-hydroxy-9-methoxy-2,4,10,12,14,17,17-heptamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (4S,5R)-2-(4-methylphenyl)-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate;[(1R,2S,4R,7R,9S,10S,12R,15S)-1-hydroxy-9-methoxy-2,4,10,12,14,17,17-heptamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?

The canonical SMILES for 3-O-tert-butyl 5-O-[(1R,2S,4R,7R,9S,10S,12R,15S)-1-hydroxy-9-methoxy-2,4,10,12,14,17,17-heptamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (4S,5R)-2-(4-methylphenyl)-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate;[(1R,2S,4R,7R,9S,10S,12R,15S)-1-hydroxy-9-methoxy-2,4,10,12,14,17,17-heptamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate is CO[C@H]1C[C@H]2OC[C@@]2(C)C2C(C)[C@]3(O)C[C@H](OC(=O)C(O)C(NC(=O)OC(C)(C)C)c4ccccc4)C(C)=C([C@@H](C)C(=O)[C@@]21C)C3(C)C.CO[C@H]1C[C@H]2OC[C@@]2(C)C2C(C)[C@]3(O)C[C@H](OC(=O)[C@@H]4OC(c5ccc(C)cc5)N(C(=O)OC(C)(C)C)[C@H]4c4ccccc4)C(C)=C([C@@H](C)C(=O)[C@@]21C)C3(C)C.

What is the InChIKey of 3-O-tert-butyl 5-O-[(1R,2S,4R,7R,9S,10S,12R,15S)-1-hydroxy-9-methoxy-2,4,10,12,14,17,17-heptamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (4S,5R)-2-(4-methylphenyl)-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate;[(1R,2S,4R,7R,9S,10S,12R,15S)-1-hydroxy-9-methoxy-2,4,10,12,14,17,17-heptamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?

The InChIKey is JUMIVKGIDSRTIS-BVIVAVJVSA-N. The full InChI is InChI=1S/C46H61NO9.C38H55NO9/c1-25-18-20-30(21-19-25)39-47(41(50)56-42(5,6)7)35(29-16-14-13-15-17-29)36(55-39)40(49)54-31-23-46(51)28(4)37-44(10)24-53-32(44)22-33(52-12)45(37,11)38(48)27(3)34(26(31)2)43(46,8)9;1-20-24(47-32(42)29(40)28(23-15-13-12-14-16-23)39-33(43)48-34(4,5)6)18-38(44)22(3)30-36(9)19-46-25(36)17-26(45-11)37(30,10)31(41)21(2)27(20)35(38,7)8/h13-21,27-28,31-33,35-37,39,51H,22-24H2,1-12H3;12-16,21-22,24-26,28-30,40,44H,17-19H2,1-11H3,(H,39,43)/t27-,28?,31+,32-,33+,35+,36-,37?,39?,44-,45-,46-;21-,22?,24+,25-,26+,28?,29?,30?,36-,37-,38-/m11/s1.

What are the key properties of 3-O-tert-butyl 5-O-[(1R,2S,4R,7R,9S,10S,12R,15S)-1-hydroxy-9-methoxy-2,4,10,12,14,17,17-heptamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (4S,5R)-2-(4-methylphenyl)-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate;[(1R,2S,4R,7R,9S,10S,12R,15S)-1-hydroxy-9-methoxy-2,4,10,12,14,17,17-heptamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?

3-O-tert-butyl 5-O-[(1R,2S,4R,7R,9S,10S,12R,15S)-1-hydroxy-9-methoxy-2,4,10,12,14,17,17-heptamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (4S,5R)-2-(4-methylphenyl)-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate;[(1R,2S,4R,7R,9S,10S,12R,15S)-1-hydroxy-9-methoxy-2,4,10,12,14,17,17-heptamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate has a molecular weight of 1441.85 g/mol, XLogP of 13.37, 11 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-tert-butyl 5-O-[(1R,2S,4R,7R,9S,10S,12R,15S)-1-hydroxy-9-methoxy-2,4,10,12,14,17,17-heptamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (4S,5R)-2-(4-methylphenyl)-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate;[(1R,2S,4R,7R,9S,10S,12R,15S)-1-hydroxy-9-methoxy-2,4,10,12,14,17,17-heptamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate is sourced from PubChem (CID 159027754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).