[(1S,4R,7R,9S,10S,12R,15S)-12-fluorooxy-1,9-dihydroxy-10,14,17,17-tetramethyl-15-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

C41H50FNO11 — CID 144532166

IUPAC[(1S,4R,7R,9S,10S,12R,15S)-12-fluorooxy-1,9-dihydroxy-10,14,17,17-tetramethyl-15-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
SMILESCC1=C2[C@@H](OF)C(=O)[C@@]3(C)C(C(OC(=O)c4ccccc4)[C@](O)(C[C@@H]1OC(=O)C[C@@H](NC(=O)OC(C)(C)C)c1ccccc1)C2(C)C)[C@@H]1CO[C@@H]1C[C@@H]3O
InChIInChI=1S/C41H50FNO11/c1-22-28(51-30(45)18-26(23-14-10-8-11-15-23)43-37(48)53-38(2,3)4)20-41(49)35(52-36(47)24-16-12-9-13-17-24)32-25-21-50-27(25)19-29(44)40(32,7)34(46)33(54-42)31(22)39(41,5)6/h8-17,25-29,32-33,35,44,49H,18-21H2,1-7H3,(H,43,48)/t25-,26-,27-,28+,29+,32?,33-,35?,40-,41-/m1/s1
InChIKeyXRRVVSACOWAVAW-YFBKRWCRSA-N
MW751.85 g/mol
LogP5.51
Rot. Bonds8

About [(1S,4R,7R,9S,10S,12R,15S)-12-fluorooxy-1,9-dihydroxy-10,14,17,17-tetramethyl-15-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

[(1S,4R,7R,9S,10S,12R,15S)-12-fluorooxy-1,9-dihydroxy-10,14,17,17-tetramethyl-15-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (PubChem CID 144532166) has the molecular formula C41H50FNO11 and a molecular weight of 751.85 g/mol. Its IUPAC name is [(1S,4R,7R,9S,10S,12R,15S)-12-fluorooxy-1,9-dihydroxy-10,14,17,17-tetramethyl-15-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

Molecular Properties

Compound Name[(1S,4R,7R,9S,10S,12R,15S)-12-fluorooxy-1,9-dihydroxy-10,14,17,17-tetramethyl-15-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
PubChem CID144532166
Molecular FormulaC41H50FNO11
Molecular Weight751.85 g/mol
Exact Mass751.34
IUPAC Name[(1S,4R,7R,9S,10S,12R,15S)-12-fluorooxy-1,9-dihydroxy-10,14,17,17-tetramethyl-15-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
SMILESCC1=C2[C@@H](OF)C(=O)[C@@]3(C)C(C(OC(=O)c4ccccc4)[C@](O)(C[C@@H]1OC(=O)C[C@@H](NC(=O)OC(C)(C)C)c1ccccc1)C2(C)C)[C@@H]1CO[C@@H]1C[C@@H]3O
InChIInChI=1S/C41H50FNO11/c1-22-28(51-30(45)18-26(23-14-10-8-11-15-23)43-37(48)53-38(2,3)4)20-41(49)35(52-36(47)24-16-12-9-13-17-24)32-25-21-50-27(25)19-29(44)40(32,7)34(46)33(54-42)31(22)39(41,5)6/h8-17,25-29,32-33,35,44,49H,18-21H2,1-7H3,(H,43,48)/t25-,26-,27-,28+,29+,32?,33-,35?,40-,41-/m1/s1
InChIKeyXRRVVSACOWAVAW-YFBKRWCRSA-N
XLogP5.51
TPSA166.92 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500751.85
LogP ≤ 55.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(1S,4R,7R,9S,10S,12R,15S)-12-fluorooxy-1,9-dihydroxy-10,14,17,17-tetramethyl-15-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate with MolForge

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Related Compounds

[(1S,2S,4S,5S,8R,10S,11S,13R,16S)-5-acetyloxy-1,10,13-trihydroxy-11,15,18,18-tetramethyl-16-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-12-oxo-7-oxatetracyclo[12.3.1.04,11.05,8]octadec-14-en-2-yl] benzoate
CID 129292332
[(1S,2S,3R,4R,7R,9S,10S,12R,15S)-12-acetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 10259721
[(1S,2S,4R,7R,9S,11R,13R,16S)-13-acetyloxy-1-hydroxy-15,18,18-trimethyl-16-[(2R,3R)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate
CID 71267414
[(1S,2S,3R,5R,10S,11S,13R,16S)-5,13-diacetyloxy-1,10-dihydroxy-16-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoyl]oxy-11,15,18,18-tetramethyl-12-oxo-7-oxatetracyclo[12.3.1.03,11.04,8]octadec-14-en-2-yl] benzoate
CID 143634555
[(1S,2R,3S,4R,7R,9S,10S,12R,15R)-4,12-diacetyloxy-15-[(3R)-3-benzamido-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 155281709
[(1S,2S,9S,10S,15S)-15-acetyloxy-12-[2-[2-[2-[[(1S,2S,3R,9S,10S,15S)-15-acetyloxy-1,9-dihydroxy-2-[(S)-hydroxy(phenyl)methoxy]-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadeca-4,13-dien-12-yl]oxy]-2-oxoethoxy]ethoxy]acetyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 148720428
[(1S,2S,4S,7R,10R,15S)-4-acetyloxy-1-hydroxy-10,14,17,17-tetramethyl-15-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 143740341
[(2R,4S,6S,7R,10R,13R,15S,16S,18S)-4-[(dimethylamino)methyl]-18-[(3R)-3-(3-fluoro-2-pyridinyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-16-hydroxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate
CID 142057560
[(2S,9S,12R,15S)-15-[(3S)-3-amino-2-[4-(4-methylpiperazin-1-yl)butanoyloxy]-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 70950294
[(1S,2S,3R,4R,7R,9S,10S,12R,15S)-1,9,12-trihydroxy-15-[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-4,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 71052613
CID 59847051
CID 59847051
[(1S,2S,4R,7R,9S,11R,13R,16S)-13-acetyloxy-1-hydroxy-15,18,18-trimethyl-12-oxo-16-(3-phenylpropanoyloxy)-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate
CID 134340535

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,7R,9S,10S,12R,15S)-12-fluorooxy-1,9-dihydroxy-10,14,17,17-tetramethyl-15-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?
The IUPAC name of [(1S,4R,7R,9S,10S,12R,15S)-12-fluorooxy-1,9-dihydroxy-10,14,17,17-tetramethyl-15-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (CID 144532166) is [(1S,4R,7R,9S,10S,12R,15S)-12-fluorooxy-1,9-dihydroxy-10,14,17,17-tetramethyl-15-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.
What is the SMILES notation for [(1S,4R,7R,9S,10S,12R,15S)-12-fluorooxy-1,9-dihydroxy-10,14,17,17-tetramethyl-15-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?
The canonical SMILES for [(1S,4R,7R,9S,10S,12R,15S)-12-fluorooxy-1,9-dihydroxy-10,14,17,17-tetramethyl-15-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is CC1=C2[C@@H](OF)C(=O)[C@@]3(C)C(C(OC(=O)c4ccccc4)[C@](O)(C[C@@H]1OC(=O)C[C@@H](NC(=O)OC(C)(C)C)c1ccccc1)C2(C)C)[C@@H]1CO[C@@H]1C[C@@H]3O.
What is the InChIKey of [(1S,4R,7R,9S,10S,12R,15S)-12-fluorooxy-1,9-dihydroxy-10,14,17,17-tetramethyl-15-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?
The InChIKey is XRRVVSACOWAVAW-YFBKRWCRSA-N. The full InChI is InChI=1S/C41H50FNO11/c1-22-28(51-30(45)18-26(23-14-10-8-11-15-23)43-37(48)53-38(2,3)4)20-41(49)35(52-36(47)24-16-12-9-13-17-24)32-25-21-50-27(25)19-29(44)40(32,7)34(46)33(54-42)31(22)39(41,5)6/h8-17,25-29,32-33,35,44,49H,18-21H2,1-7H3,(H,43,48)/t25-,26-,27-,28+,29+,32?,33-,35?,40-,41-/m1/s1.
What are the key properties of [(1S,4R,7R,9S,10S,12R,15S)-12-fluorooxy-1,9-dihydroxy-10,14,17,17-tetramethyl-15-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?
[(1S,4R,7R,9S,10S,12R,15S)-12-fluorooxy-1,9-dihydroxy-10,14,17,17-tetramethyl-15-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate has a molecular weight of 751.85 g/mol, XLogP of 5.51, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,7R,9S,10S,12R,15S)-12-fluorooxy-1,9-dihydroxy-10,14,17,17-tetramethyl-15-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is sourced from PubChem (CID 144532166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).