5-O-[(1S,2S,3R,4S,7R,9S,10S,12R)-4-acetyloxy-2-benzoyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9,12-bis(phenylmethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-O-tert-butyl (4S,5S)-2,2-dimethyl-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate

C62H69NO18 — CID 89173146

IUPAC5-O-[(1S,2S,3R,4S,7R,9S,10S,12R)-4-acetyloxy-2-benzoyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9,12-bis(phenylmethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-O-tert-butyl (4S,5S)-2,2-dimethyl-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate
SMILESCC(=O)O[C@@]12CO[C@@H]1C[C@H](OC(=O)OCc1ccccc1)[C@@]1(C)C(=O)[C@H](OC(=O)OCc3ccccc3)C3=C(C)C(OC(=O)[C@H]4OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]4c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C
InChIInChI=1S/C62H69NO18/c1-36-42(75-53(67)48-46(40-27-19-13-20-28-40)63(59(8,9)80-48)54(68)81-57(3,4)5)32-62(71)51(78-52(66)41-29-21-14-22-30-41)49-60(10,50(65)47(45(36)58(62,6)7)77-56(70)73-34-39-25-17-12-18-26-39)43(31-44-61(49,35-74-44)79-37(2)64)76-55(69)72-33-38-23-15-11-16-24-38/h11-30,42-44,46-49,51,71H,31-35H2,1-10H3/t42?,43-,44+,46-,47+,48-,49-,51-,60+,61-,62+/m0/s1
InChIKeyADNKHRJKYSEQOY-OQFYSTSTSA-N
MW1116.22 g/mol
LogP9.47
Rot. Bonds12

About 5-O-[(1S,2S,3R,4S,7R,9S,10S,12R)-4-acetyloxy-2-benzoyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9,12-bis(phenylmethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-O-tert-butyl (4S,5S)-2,2-dimethyl-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate

5-O-[(1S,2S,3R,4S,7R,9S,10S,12R)-4-acetyloxy-2-benzoyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9,12-bis(phenylmethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-O-tert-butyl (4S,5S)-2,2-dimethyl-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate (PubChem CID 89173146) has the molecular formula C62H69NO18 and a molecular weight of 1116.22 g/mol. Its IUPAC name is 5-O-[(1S,2S,3R,4S,7R,9S,10S,12R)-4-acetyloxy-2-benzoyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9,12-bis(phenylmethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-O-tert-butyl (4S,5S)-2,2-dimethyl-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-[(1S,2S,3R,4S,7R,9S,10S,12R)-4-acetyloxy-2-benzoyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9,12-bis(phenylmethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-O-tert-butyl (4S,5S)-2,2-dimethyl-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate
PubChem CID89173146
Molecular FormulaC62H69NO18
Molecular Weight1116.22 g/mol
Exact Mass1115.45
IUPAC Name5-O-[(1S,2S,3R,4S,7R,9S,10S,12R)-4-acetyloxy-2-benzoyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9,12-bis(phenylmethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-O-tert-butyl (4S,5S)-2,2-dimethyl-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate
SMILESCC(=O)O[C@@]12CO[C@@H]1C[C@H](OC(=O)OCc1ccccc1)[C@@]1(C)C(=O)[C@H](OC(=O)OCc3ccccc3)C3=C(C)C(OC(=O)[C@H]4OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]4c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C
InChIInChI=1S/C62H69NO18/c1-36-42(75-53(67)48-46(40-27-19-13-20-28-40)63(59(8,9)80-48)54(68)81-57(3,4)5)32-62(71)51(78-52(66)41-29-21-14-22-30-41)49-60(10,50(65)47(45(36)58(62,6)7)77-56(70)73-34-39-25-17-12-18-26-39)43(31-44-61(49,35-74-44)79-37(2)64)76-55(69)72-33-38-23-15-11-16-24-38/h11-30,42-44,46-49,51,71H,31-35H2,1-10H3/t42?,43-,44+,46-,47+,48-,49-,51-,60+,61-,62+/m0/s1
InChIKeyADNKHRJKYSEQOY-OQFYSTSTSA-N
XLogP9.47
TPSA235.26 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001116.22
LogP ≤ 59.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 5-O-[(1S,2S,3R,4S,7R,9S,10S,12R)-4-acetyloxy-2-benzoyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9,12-bis(phenylmethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-O-tert-butyl (4S,5S)-2,2-dimethyl-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate with MolForge

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Related Compounds

CID 76808405
CID 76808405
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
tert-butyl (4S,5S)-5-[2-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9,12-bis(2,2,2-trichloroethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-2-oxoethyl]-2,2-dimethyl-4-phenyl-1,3-oxazolidine-3-carboxylate
CID 10441381
3-O-tert-butyl 5-O-[(1S,2S,3R,4S,7R,9S,11R,13R,16S)-4,13-diacetyloxy-2-benzoyloxy-1-hydroxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-16-yl] (4S,5R)-2,2-dimethyl-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate
CID 131668029
3-O-tert-butyl 5-O-[(1S,2S,3R,4S,7R,8S,9R,10S,12S,15S)-4,12-diacetyloxy-2-benzoyloxy-1,8,9-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (4R,5R)-2,2-dimethyl-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate
CID 71315538
[(2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-9,12-bis(phenylmethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 122695664
5-O-[(1S,4S,7R,9S,10R,11S,12R,15S)-4-acetyloxy-2-benzoyloxy-1,11-dihydroxy-9,10,12,14,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-O-tert-butyl (4R,5R)-2,2-dimethyl-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate
CID 90972726
5-O-[(1S,2S,3R,4S,7R,9S,10S,15S)-4-acetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-O-tert-butyl (4S)-2,2-dimethyl-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate
CID 59439555
[(1S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-9-phenylmethoxycarbonyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 157374712
5-O-[(1S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1-hydroxy-10,14,17,17-tetramethyl-12-(4-methylpiperazine-1-carbonyl)oxy-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-O-benzyl (4S,5R)-4-(furan-3-yl)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate
CID 42614923
[(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-10,14,17,17-tetramethyl-15-[(2R,3R)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoyl]oxy-11-oxo-9,12-bis(phenylmethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-15-[(2R,3R)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 91325304
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-15-(3-oxo-3-phenylpropanoyl)oxy-12-phenylmethoxycarbonyloxy-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 11263118

Frequently Asked Questions

What is the IUPAC name of 5-O-[(1S,2S,3R,4S,7R,9S,10S,12R)-4-acetyloxy-2-benzoyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9,12-bis(phenylmethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-O-tert-butyl (4S,5S)-2,2-dimethyl-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate?
The IUPAC name of 5-O-[(1S,2S,3R,4S,7R,9S,10S,12R)-4-acetyloxy-2-benzoyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9,12-bis(phenylmethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-O-tert-butyl (4S,5S)-2,2-dimethyl-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate (CID 89173146) is 5-O-[(1S,2S,3R,4S,7R,9S,10S,12R)-4-acetyloxy-2-benzoyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9,12-bis(phenylmethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-O-tert-butyl (4S,5S)-2,2-dimethyl-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-[(1S,2S,3R,4S,7R,9S,10S,12R)-4-acetyloxy-2-benzoyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9,12-bis(phenylmethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-O-tert-butyl (4S,5S)-2,2-dimethyl-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate?
The canonical SMILES for 5-O-[(1S,2S,3R,4S,7R,9S,10S,12R)-4-acetyloxy-2-benzoyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9,12-bis(phenylmethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-O-tert-butyl (4S,5S)-2,2-dimethyl-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate is CC(=O)O[C@@]12CO[C@@H]1C[C@H](OC(=O)OCc1ccccc1)[C@@]1(C)C(=O)[C@H](OC(=O)OCc3ccccc3)C3=C(C)C(OC(=O)[C@H]4OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]4c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C.
What is the InChIKey of 5-O-[(1S,2S,3R,4S,7R,9S,10S,12R)-4-acetyloxy-2-benzoyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9,12-bis(phenylmethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-O-tert-butyl (4S,5S)-2,2-dimethyl-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate?
The InChIKey is ADNKHRJKYSEQOY-OQFYSTSTSA-N. The full InChI is InChI=1S/C62H69NO18/c1-36-42(75-53(67)48-46(40-27-19-13-20-28-40)63(59(8,9)80-48)54(68)81-57(3,4)5)32-62(71)51(78-52(66)41-29-21-14-22-30-41)49-60(10,50(65)47(45(36)58(62,6)7)77-56(70)73-34-39-25-17-12-18-26-39)43(31-44-61(49,35-74-44)79-37(2)64)76-55(69)72-33-38-23-15-11-16-24-38/h11-30,42-44,46-49,51,71H,31-35H2,1-10H3/t42?,43-,44+,46-,47+,48-,49-,51-,60+,61-,62+/m0/s1.
What are the key properties of 5-O-[(1S,2S,3R,4S,7R,9S,10S,12R)-4-acetyloxy-2-benzoyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9,12-bis(phenylmethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-O-tert-butyl (4S,5S)-2,2-dimethyl-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate?
5-O-[(1S,2S,3R,4S,7R,9S,10S,12R)-4-acetyloxy-2-benzoyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9,12-bis(phenylmethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-O-tert-butyl (4S,5S)-2,2-dimethyl-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate has a molecular weight of 1116.22 g/mol, XLogP of 9.47, 12 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[(1S,2S,3R,4S,7R,9S,10S,12R)-4-acetyloxy-2-benzoyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9,12-bis(phenylmethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-O-tert-butyl (4S,5S)-2,2-dimethyl-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate is sourced from PubChem (CID 89173146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).