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

C48H59NO16 — CID 71315538

IUPAC3-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
SMILESCC(=O)O[C@@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@@H]4OC(C)(C)N(C(=O)OC(C)(C)C)[C@@H]4c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1[C@@H](O)[C@@H]2O
InChIInChI=1S/C48H59NO16/c1-24-29(61-41(56)34-31(27-18-14-12-15-19-27)49(45(9,10)64-34)42(57)65-43(4,5)6)22-48(58)39(62-40(55)28-20-16-13-17-21-28)35-46(11,37(54)33(60-25(2)50)30(24)44(48,7)8)36(53)32(52)38-47(35,23-59-38)63-26(3)51/h12-21,29,31-36,38-39,52-53,58H,22-23H2,1-11H3/t29-,31+,32-,33-,34+,35-,36-,38+,39-,46-,47+,48+/m0/s1
InChIKeyOEUBJNBMNBRXPR-WTJAZYCFSA-N
MW905.99 g/mol
LogP4.29
Rot. Bonds7

About 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

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 (PubChem CID 71315538) has the molecular formula C48H59NO16 and a molecular weight of 905.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID71315538
Molecular FormulaC48H59NO16
Molecular Weight905.99 g/mol
Exact Mass905.38
IUPAC Name3-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
SMILESCC(=O)O[C@@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@@H]4OC(C)(C)N(C(=O)OC(C)(C)C)[C@@H]4c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1[C@@H](O)[C@@H]2O
InChIInChI=1S/C48H59NO16/c1-24-29(61-41(56)34-31(27-18-14-12-15-19-27)49(45(9,10)64-34)42(57)65-43(4,5)6)22-48(58)39(62-40(55)28-20-16-13-17-21-28)35-46(11,37(54)33(60-25(2)50)30(24)44(48,7)8)36(53)32(52)38-47(35,23-59-38)63-26(3)51/h12-21,29,31-36,38-39,52-53,58H,22-23H2,1-11H3/t29-,31+,32-,33-,34+,35-,36-,38+,39-,46-,47+,48+/m0/s1
InChIKeyOEUBJNBMNBRXPR-WTJAZYCFSA-N
XLogP4.29
TPSA230.96 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds7
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500905.99
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

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-[(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 with MolForge

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Related Compounds

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
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
CID 76808405
CID 76808405
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
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,10S)-4,12-diacetyloxy-15-(3-benzamido-2-hydroxy-3-phenylpropanoyl)oxy-1,8,9-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 146157367
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
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropanoyl]oxy-1,8,9-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 71776607
[(1S,4S,7S,8S,15S)-4,12-diacetyloxy-1,8,9-trihydroxy-15-[2-hydroxy-3-[(2,3,4,5,6-pentadeuteriobenzoyl)amino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 76974092
[(1S,2S,3R,4S,7R,8S,9R,10S,12R,15S)-4,12-diacetyloxy-1,8,9-trihydroxy-15-[(2R,3S)-2-hydroxy-3-(4-hydroxyphenyl)-3-[(2,3,4,5,6-pentadeuteriobenzoyl)amino]propanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 71316265
[(1S,2S,3R,4S,7R,9S,10R,12R)-4,12-diacetyloxy-2-benzoyloxy-1-hydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (4S,5R)-2,4-diphenyl-4,5-dihydro-1,3-oxazole-5-carboxylate
CID 58864562

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)O[C@@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@@H]4OC(C)(C)N(C(=O)OC(C)(C)C)[C@@H]4c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1[C@@H](O)[C@@H]2O.
What is the InChIKey of 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?
The InChIKey is OEUBJNBMNBRXPR-WTJAZYCFSA-N. The full InChI is InChI=1S/C48H59NO16/c1-24-29(61-41(56)34-31(27-18-14-12-15-19-27)49(45(9,10)64-34)42(57)65-43(4,5)6)22-48(58)39(62-40(55)28-20-16-13-17-21-28)35-46(11,37(54)33(60-25(2)50)30(24)44(48,7)8)36(53)32(52)38-47(35,23-59-38)63-26(3)51/h12-21,29,31-36,38-39,52-53,58H,22-23H2,1-11H3/t29-,31+,32-,33-,34+,35-,36-,38+,39-,46-,47+,48+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 905.99 g/mol, XLogP of 4.29, 7 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71315538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).