[(1S,2S,3R,4S,7R,9S,10S,15S)-4-acetyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-12,15-bis(phenylmethoxycarbonyloxy)-9-(trifluoromethylsulfonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate

C46H47F3O16S — CID 91300994

IUPAC[(1S,2S,3R,4S,7R,9S,10S,15S)-4-acetyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-12,15-bis(phenylmethoxycarbonyloxy)-9-(trifluoromethylsulfonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate
SMILESCC(=O)O[C@@]12CO[C@@H]1C[C@H](OS(=O)(=O)C(F)(F)F)[C@@]1(C)C(=O)C(OC(=O)OCc3ccccc3)=C3C(C)[C@@H](OC(=O)OCc4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C
InChIInChI=1S/C46H47F3O16S/c1-26-31(61-40(53)58-23-28-15-9-6-10-16-28)22-45(55)38(63-39(52)30-19-13-8-14-20-30)36-43(5,32(65-66(56,57)46(47,48)49)21-33-44(36,25-60-33)64-27(2)50)37(51)35(34(26)42(45,3)4)62-41(54)59-24-29-17-11-7-12-18-29/h6-20,26,31-33,36,38,55H,21-25H2,1-5H3/t26?,31-,32-,33+,36-,38-,43+,44-,45+/m0/s1
InChIKeyFWTNHLCLEAPAJO-LAAHCUJJSA-N
MW944.93 g/mol
LogP6.88
Rot. Bonds11

About [(1S,2S,3R,4S,7R,9S,10S,15S)-4-acetyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-12,15-bis(phenylmethoxycarbonyloxy)-9-(trifluoromethylsulfonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate

[(1S,2S,3R,4S,7R,9S,10S,15S)-4-acetyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-12,15-bis(phenylmethoxycarbonyloxy)-9-(trifluoromethylsulfonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate (PubChem CID 91300994) has the molecular formula C46H47F3O16S and a molecular weight of 944.93 g/mol. Its IUPAC name is [(1S,2S,3R,4S,7R,9S,10S,15S)-4-acetyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-12,15-bis(phenylmethoxycarbonyloxy)-9-(trifluoromethylsulfonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate.

Molecular Properties

Compound Name[(1S,2S,3R,4S,7R,9S,10S,15S)-4-acetyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-12,15-bis(phenylmethoxycarbonyloxy)-9-(trifluoromethylsulfonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate
PubChem CID91300994
Molecular FormulaC46H47F3O16S
Molecular Weight944.93 g/mol
Exact Mass944.25
IUPAC Name[(1S,2S,3R,4S,7R,9S,10S,15S)-4-acetyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-12,15-bis(phenylmethoxycarbonyloxy)-9-(trifluoromethylsulfonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate
SMILESCC(=O)O[C@@]12CO[C@@H]1C[C@H](OS(=O)(=O)C(F)(F)F)[C@@]1(C)C(=O)C(OC(=O)OCc3ccccc3)=C3C(C)[C@@H](OC(=O)OCc4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C
InChIInChI=1S/C46H47F3O16S/c1-26-31(61-40(53)58-23-28-15-9-6-10-16-28)22-45(55)38(63-39(52)30-19-13-8-14-20-30)36-43(5,32(65-66(56,57)46(47,48)49)21-33-44(36,25-60-33)64-27(2)50)37(51)35(34(26)42(45,3)4)62-41(54)59-24-29-17-11-7-12-18-29/h6-20,26,31-33,36,38,55H,21-25H2,1-5H3/t26?,31-,32-,33+,36-,38-,43+,44-,45+/m0/s1
InChIKeyFWTNHLCLEAPAJO-LAAHCUJJSA-N
XLogP6.88
TPSA213.56 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500944.93
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [(1S,2S,3R,4S,7R,9S,10S,15S)-4-acetyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-12,15-bis(phenylmethoxycarbonyloxy)-9-(trifluoromethylsulfonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate with MolForge

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Related Compounds

[(1S,2S,3R,4S,7R,9S,10S,15S)-4-acetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-12,15-bis(phenylmethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate
CID 90813965
[(1S,2S,4S,7R,9S,10S,12E,15S)-4-acetyloxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-9,12-bis(2,2,2-trichloroethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate
CID 123388004
[(1S,2S,3R,4S,7R,9S,10S,15S)-4-acetyloxy-1-hydroxy-10,14,17,17-tetramethyl-15-[(2R,3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxymethoxy)hexanoyl]oxy-11-oxo-9,12-bis(phenylmethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate
CID 90755076
[(1S,2S,4S,9S,10R,15S)-4,12-diacetyloxy-9-fluoro-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate
CID 91236624
[(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
[(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
[(1S,2S,3R,4S,7R,9S,10S)-4-acetyloxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-9,12-bis[(2-phenoxyacetyl)oxy]-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate
CID 91459757
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-15-phenylmethoxycarbonyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 59050475
[(13E)-4,13-diacetyloxy-1-hydroxy-16-(2-hydroxyacetyl)oxy-10,15,18,18-tetramethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-13-en-2-yl] benzoate
CID 123751360
[(1S,2S,3R,4S,7R,9S,10S,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-cyclohexyl-3-(2,2-dimethylpropanoylamino)-2-hydroxypropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate
CID 91136823
[(4S,10S)-4,12-diacetyloxy-15-[3-(cyclohexyloxycarbonylamino)-2-hydroxy-4-methylpentanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate
CID 54539318
[(4S,10S)-4,12-diacetyloxy-15-[3-cyclopropyl-2-hydroxy-3-(prop-2-enoxycarbonylamino)propanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate
CID 54475767

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4S,7R,9S,10S,15S)-4-acetyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-12,15-bis(phenylmethoxycarbonyloxy)-9-(trifluoromethylsulfonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate?
The IUPAC name of [(1S,2S,3R,4S,7R,9S,10S,15S)-4-acetyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-12,15-bis(phenylmethoxycarbonyloxy)-9-(trifluoromethylsulfonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate (CID 91300994) is [(1S,2S,3R,4S,7R,9S,10S,15S)-4-acetyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-12,15-bis(phenylmethoxycarbonyloxy)-9-(trifluoromethylsulfonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate.
What is the SMILES notation for [(1S,2S,3R,4S,7R,9S,10S,15S)-4-acetyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-12,15-bis(phenylmethoxycarbonyloxy)-9-(trifluoromethylsulfonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate?
The canonical SMILES for [(1S,2S,3R,4S,7R,9S,10S,15S)-4-acetyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-12,15-bis(phenylmethoxycarbonyloxy)-9-(trifluoromethylsulfonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate is CC(=O)O[C@@]12CO[C@@H]1C[C@H](OS(=O)(=O)C(F)(F)F)[C@@]1(C)C(=O)C(OC(=O)OCc3ccccc3)=C3C(C)[C@@H](OC(=O)OCc4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C.
What is the InChIKey of [(1S,2S,3R,4S,7R,9S,10S,15S)-4-acetyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-12,15-bis(phenylmethoxycarbonyloxy)-9-(trifluoromethylsulfonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate?
The InChIKey is FWTNHLCLEAPAJO-LAAHCUJJSA-N. The full InChI is InChI=1S/C46H47F3O16S/c1-26-31(61-40(53)58-23-28-15-9-6-10-16-28)22-45(55)38(63-39(52)30-19-13-8-14-20-30)36-43(5,32(65-66(56,57)46(47,48)49)21-33-44(36,25-60-33)64-27(2)50)37(51)35(34(26)42(45,3)4)62-41(54)59-24-29-17-11-7-12-18-29/h6-20,26,31-33,36,38,55H,21-25H2,1-5H3/t26?,31-,32-,33+,36-,38-,43+,44-,45+/m0/s1.
What are the key properties of [(1S,2S,3R,4S,7R,9S,10S,15S)-4-acetyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-12,15-bis(phenylmethoxycarbonyloxy)-9-(trifluoromethylsulfonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate?
[(1S,2S,3R,4S,7R,9S,10S,15S)-4-acetyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-12,15-bis(phenylmethoxycarbonyloxy)-9-(trifluoromethylsulfonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate has a molecular weight of 944.93 g/mol, XLogP of 6.88, 11 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3R,4S,7R,9S,10S,15S)-4-acetyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-12,15-bis(phenylmethoxycarbonyloxy)-9-(trifluoromethylsulfonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate is sourced from PubChem (CID 91300994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).