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

C48H63NO12 — CID 90972726

IUPAC5-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
SMILESCC(=O)O[C@@]12CO[C@@H]1C[C@H](C)[C@]1(C)C2C(OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@@H]3OC(C)(C)N(C(=O)OC(C)(C)C)[C@@H]3c3ccccc3)C(C)=C([C@@H](C)[C@@H]1O)C2(C)C
InChIInChI=1S/C48H63NO12/c1-26-23-33-47(25-56-33,59-29(4)50)37-39(58-40(52)31-21-17-14-18-22-31)48(55)24-32(27(2)34(44(48,8)9)28(3)38(51)46(26,37)12)57-41(53)36-35(30-19-15-13-16-20-30)49(45(10,11)60-36)42(54)61-43(5,6)7/h13-22,26,28,32-33,35-39,51,55H,23-25H2,1-12H3/t26-,28+,32-,33+,35+,36+,37?,38-,39?,46+,47-,48+/m0/s1
InChIKeySZJGHYSKFSLXJO-PYQIMPAZSA-N
MW846.03 g/mol
LogP7.09
Rot. Bonds6

About 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

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 (PubChem CID 90972726) has the molecular formula C48H63NO12 and a molecular weight of 846.03 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID90972726
Molecular FormulaC48H63NO12
Molecular Weight846.03 g/mol
Exact Mass845.44
IUPAC Name5-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
SMILESCC(=O)O[C@@]12CO[C@@H]1C[C@H](C)[C@]1(C)C2C(OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@@H]3OC(C)(C)N(C(=O)OC(C)(C)C)[C@@H]3c3ccccc3)C(C)=C([C@@H](C)[C@@H]1O)C2(C)C
InChIInChI=1S/C48H63NO12/c1-26-23-33-47(25-56-33,59-29(4)50)37-39(58-40(52)31-21-17-14-18-22-31)48(55)24-32(27(2)34(44(48,8)9)28(3)38(51)46(26,37)12)57-41(53)36-35(30-19-15-13-16-20-30)49(45(10,11)60-36)42(54)61-43(5,6)7/h13-22,26,28,32-33,35-39,51,55H,23-25H2,1-12H3/t26-,28+,32-,33+,35+,36+,37?,38-,39?,46+,47-,48+/m0/s1
InChIKeySZJGHYSKFSLXJO-PYQIMPAZSA-N
XLogP7.09
TPSA167.36 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500846.03
LogP ≤ 57.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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
[(9S,10R)-4-acetyloxy-1,11-dihydroxy-12,15-dimethoxy-9,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 59933215
[(1S,4S,7R,9S,10R,11R,12R,15S)-4-acetyloxy-1,11,12,15-tetrahydroxy-9,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 158549916
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,11R,12R,15S)-4,15-diacetyloxy-1,9,11,12-tetrahydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 5316346
[(1S,3S,4S,7S,9S,10R,11R,12R,15S)-4,12,15-triacetyloxy-1,9,11-trihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 163085700
[(1S,4S,7R,9S,10R,11S,12R,15S)-4,11-diacetyloxy-1,12,15-trihydroxy-9,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 158090359

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)O[C@@]12CO[C@@H]1C[C@H](C)[C@]1(C)C2C(OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@@H]3OC(C)(C)N(C(=O)OC(C)(C)C)[C@@H]3c3ccccc3)C(C)=C([C@@H](C)[C@@H]1O)C2(C)C.
What is the InChIKey of 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?
The InChIKey is SZJGHYSKFSLXJO-PYQIMPAZSA-N. The full InChI is InChI=1S/C48H63NO12/c1-26-23-33-47(25-56-33,59-29(4)50)37-39(58-40(52)31-21-17-14-18-22-31)48(55)24-32(27(2)34(44(48,8)9)28(3)38(51)46(26,37)12)57-41(53)36-35(30-19-15-13-16-20-30)49(45(10,11)60-36)42(54)61-43(5,6)7/h13-22,26,28,32-33,35-39,51,55H,23-25H2,1-12H3/t26-,28+,32-,33+,35+,36+,37?,38-,39?,46+,47-,48+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 846.03 g/mol, XLogP of 7.09, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90972726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).