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

C46H55NO14 — CID 59439555

IUPAC5-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
SMILESCC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)C(=O)C3=C(C)[C@@H](OC(=O)C4OC(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/C46H55NO14/c1-24-28(57-39(53)34-32(26-17-13-11-14-18-26)47(43(8,9)60-34)40(54)61-41(3,4)5)22-46(55)37(58-38(52)27-19-15-12-16-20-27)35-44(10,36(51)33(50)31(24)42(46,6)7)29(49)21-30-45(35,23-56-30)59-25(2)48/h11-20,28-30,32,34-35,37,49,55H,21-23H2,1-10H3/t28-,29-,30+,32-,34?,35-,37-,44+,45-,46+/m0/s1
InChIKeyCBRVSQDPQCWRBT-DJQYWXQUSA-N
MW845.94 g/mol
LogP4.95
Rot. Bonds6

About 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

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 (PubChem CID 59439555) has the molecular formula C46H55NO14 and a molecular weight of 845.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID59439555
Molecular FormulaC46H55NO14
Molecular Weight845.94 g/mol
Exact Mass845.36
IUPAC Name5-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
SMILESCC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)C(=O)C3=C(C)[C@@H](OC(=O)C4OC(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/C46H55NO14/c1-24-28(57-39(53)34-32(26-17-13-11-14-18-26)47(43(8,9)60-34)40(54)61-41(3,4)5)22-46(55)37(58-38(52)27-19-15-12-16-20-27)35-44(10,36(51)33(50)31(24)42(46,6)7)29(49)21-30-45(35,23-56-30)59-25(2)48/h11-20,28-30,32,34-35,37,49,55H,21-23H2,1-10H3/t28-,29-,30+,32-,34?,35-,37-,44+,45-,46+/m0/s1
InChIKeyCBRVSQDPQCWRBT-DJQYWXQUSA-N
XLogP4.95
TPSA201.50 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.94
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
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,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
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
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
CID 76808405
CID 76808405
[(1S,2S,4S,7R,9S,10S,12R)-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] (2R,3S)-3-phenyloxirane-2-carboxylate
CID 135427660
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
[(1R,2S,5R,7R,14S,16S,17S,18S)-2-acetyloxy-14,16-dihydroxy-13,18,19,19-tetramethyl-11-oxo-4-oxa-8,9-diazapentacyclo[8.7.1.112,16.02,5.07,18]nonadeca-9,12-dien-17-yl] benzoate
CID 102002978
[(1S,4S,7R,9S,10S)-4-acetyloxy-1,9-dihydroxy-15-[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]acetyl]oxy-10,17,17-trimethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate
CID 54257501
[(2S,5R,7S,14R,16S,17S,18S)-2-acetyloxy-16-hydroxy-14-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-13,18,19,19-tetramethyl-11-oxo-4-oxa-8,9-diazapentacyclo[8.7.1.112,16.02,5.07,18]nonadeca-9,12-dien-17-yl] benzoate
CID 10350290
[(1S,2S,4S,7R,9S,10S,15S)-4-acetyloxy-1,9,11-trihydroxy-15-[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-12-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 123228771

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)C(=O)C3=C(C)[C@@H](OC(=O)C4OC(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,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?
The InChIKey is CBRVSQDPQCWRBT-DJQYWXQUSA-N. The full InChI is InChI=1S/C46H55NO14/c1-24-28(57-39(53)34-32(26-17-13-11-14-18-26)47(43(8,9)60-34)40(54)61-41(3,4)5)22-46(55)37(58-38(52)27-19-15-12-16-20-27)35-44(10,36(51)33(50)31(24)42(46,6)7)29(49)21-30-45(35,23-56-30)59-25(2)48/h11-20,28-30,32,34-35,37,49,55H,21-23H2,1-10H3/t28-,29-,30+,32-,34?,35-,37-,44+,45-,46+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 845.94 g/mol, XLogP of 4.95, 6 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59439555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).