[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-12-(dimethylcarbamoyloxy)-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-15-[(2R,3R)-4,4,4-trifluoro-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] 3-fluorobenzoate

C41H52F4N2O15 — CID 25131807

IUPAC[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-12-(dimethylcarbamoyloxy)-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-15-[(2R,3R)-4,4,4-trifluoro-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] 3-fluorobenzoate
SMILESCC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](OC(=O)N(C)C)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C(F)(F)F)C[C@@](O)([C@@H](OC(=O)c4cccc(F)c4)[C@H]21)C3(C)C
InChIInChI=1S/C41H52F4N2O15/c1-18-22(58-33(53)26(50)29(41(43,44)45)46-34(54)62-36(3,4)5)16-40(56)31(60-32(52)20-12-11-13-21(42)14-20)28-38(8,23(49)15-24-39(28,17-57-24)61-19(2)48)30(51)27(25(18)37(40,6)7)59-35(55)47(9)10/h11-14,22-24,26-29,31,49-50,56H,15-17H2,1-10H3,(H,46,54)/t22-,23-,24+,26+,27+,28-,29+,31-,38+,39-,40+/m0/s1
InChIKeyOOOJPSFBMKYNLF-BRKAOKFASA-N
MW888.86 g/mol
LogP3.29
Rot. Bonds8

About [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-12-(dimethylcarbamoyloxy)-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-15-[(2R,3R)-4,4,4-trifluoro-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] 3-fluorobenzoate

[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-12-(dimethylcarbamoyloxy)-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-15-[(2R,3R)-4,4,4-trifluoro-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] 3-fluorobenzoate (PubChem CID 25131807) has the molecular formula C41H52F4N2O15 and a molecular weight of 888.86 g/mol. Its IUPAC name is [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-12-(dimethylcarbamoyloxy)-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-15-[(2R,3R)-4,4,4-trifluoro-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] 3-fluorobenzoate.

Molecular Properties

Compound Name[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-12-(dimethylcarbamoyloxy)-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-15-[(2R,3R)-4,4,4-trifluoro-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] 3-fluorobenzoate
PubChem CID25131807
Molecular FormulaC41H52F4N2O15
Molecular Weight888.86 g/mol
Exact Mass888.33
IUPAC Name[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-12-(dimethylcarbamoyloxy)-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-15-[(2R,3R)-4,4,4-trifluoro-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] 3-fluorobenzoate
SMILESCC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](OC(=O)N(C)C)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C(F)(F)F)C[C@@](O)([C@@H](OC(=O)c4cccc(F)c4)[C@H]21)C3(C)C
InChIInChI=1S/C41H52F4N2O15/c1-18-22(58-33(53)26(50)29(41(43,44)45)46-34(54)62-36(3,4)5)16-40(56)31(60-32(52)20-12-11-13-21(42)14-20)28-38(8,23(49)15-24-39(28,17-57-24)61-19(2)48)30(51)27(25(18)37(40,6)7)59-35(55)47(9)10/h11-14,22-24,26-29,31,49-50,56H,15-17H2,1-10H3,(H,46,54)/t22-,23-,24+,26+,27+,28-,29+,31-,38+,39-,40+/m0/s1
InChIKeyOOOJPSFBMKYNLF-BRKAOKFASA-N
XLogP3.29
TPSA233.76 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500888.86
LogP ≤ 53.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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

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Related Compounds

[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3R)-4,4-difluoro-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-12-propanoyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] 3-fluorobenzoate
CID 25130123
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoyl]oxy-10,14,17,17-tetramethyl-11-oxo-12-propanoyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] 3-fluorobenzoate
CID 12050410
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-(4-fluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]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] 3,5-difluorobenzoate
CID 100938749
[(1S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 18390859
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-(4-fluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]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] 4-fluoro-3-(trifluoromethyl)benzoate
CID 15895778
[(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3R)-3-(furan-2-yl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-1,9-dihydroxy-12-methoxycarbonyloxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 10290501
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] 3-(methyldisulfanyl)benzoate
CID 10975029
[(1S,2S,3R,4S,7R,9S,10S,15S)-4-acetyloxy-1,9,12-trihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-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 59871199
[(1S,4S,7R,9S,10S,12R)-4-acetyloxy-1,9,12-trihydroxy-15-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-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 59048606
[(1R,4S,10S)-4-acetyloxy-1,9,12-trihydroxy-15-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-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 71296866
[(1S,2S,3R,4R,7R,9S,10R,12R,15R)-4-acetyloxy-1,9,12-trihydroxy-15-[(2R,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-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 124937999
[(1S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-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 118424892

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-12-(dimethylcarbamoyloxy)-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-15-[(2R,3R)-4,4,4-trifluoro-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] 3-fluorobenzoate?
The IUPAC name of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-12-(dimethylcarbamoyloxy)-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-15-[(2R,3R)-4,4,4-trifluoro-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] 3-fluorobenzoate (CID 25131807) is [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-12-(dimethylcarbamoyloxy)-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-15-[(2R,3R)-4,4,4-trifluoro-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] 3-fluorobenzoate.
What is the SMILES notation for [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-12-(dimethylcarbamoyloxy)-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-15-[(2R,3R)-4,4,4-trifluoro-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] 3-fluorobenzoate?
The canonical SMILES for [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-12-(dimethylcarbamoyloxy)-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-15-[(2R,3R)-4,4,4-trifluoro-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] 3-fluorobenzoate is CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](OC(=O)N(C)C)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C(F)(F)F)C[C@@](O)([C@@H](OC(=O)c4cccc(F)c4)[C@H]21)C3(C)C.
What is the InChIKey of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-12-(dimethylcarbamoyloxy)-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-15-[(2R,3R)-4,4,4-trifluoro-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] 3-fluorobenzoate?
The InChIKey is OOOJPSFBMKYNLF-BRKAOKFASA-N. The full InChI is InChI=1S/C41H52F4N2O15/c1-18-22(58-33(53)26(50)29(41(43,44)45)46-34(54)62-36(3,4)5)16-40(56)31(60-32(52)20-12-11-13-21(42)14-20)28-38(8,23(49)15-24-39(28,17-57-24)61-19(2)48)30(51)27(25(18)37(40,6)7)59-35(55)47(9)10/h11-14,22-24,26-29,31,49-50,56H,15-17H2,1-10H3,(H,46,54)/t22-,23-,24+,26+,27+,28-,29+,31-,38+,39-,40+/m0/s1.
What are the key properties of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-12-(dimethylcarbamoyloxy)-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-15-[(2R,3R)-4,4,4-trifluoro-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] 3-fluorobenzoate?
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-12-(dimethylcarbamoyloxy)-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-15-[(2R,3R)-4,4,4-trifluoro-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] 3-fluorobenzoate has a molecular weight of 888.86 g/mol, XLogP of 3.29, 8 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-12-(dimethylcarbamoyloxy)-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-15-[(2R,3R)-4,4,4-trifluoro-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] 3-fluorobenzoate is sourced from PubChem (CID 25131807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).