[(1S,2S,3R,4R,7S,9R,10S,12R,15S)-4,12-diacetyloxy-8-fluoro-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-5-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

C45H54FNO15 — CID 121262852

IUPAC[(1S,2S,3R,4R,7S,9R,10S,12R,15S)-4,12-diacetyloxy-8-fluoro-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-5-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
SMILESCC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)OC[C@@H]1C(F)[C@@H]2O
InChIInChI=1S/C45H54FNO15/c1-22-28(59-39(54)32(50)31(25-16-12-10-13-17-25)47-40(55)62-41(4,5)6)20-44(56)37(60-38(53)26-18-14-11-15-19-26)34-43(9,36(52)33(58-23(2)48)29(22)42(44,7)8)35(51)30(46)27-21-57-45(27,34)61-24(3)49/h10-19,27-28,30-35,37,50-51,56H,20-21H2,1-9H3,(H,47,55)/t27-,28+,30?,31+,32-,33-,34+,35+,37+,43+,44-,45+/m1/s1
InChIKeyDAZFEQBDWDPMBF-JFAYNQNZSA-N
MW867.92 g/mol
LogP3.98
Rot. Bonds9

About [(1S,2S,3R,4R,7S,9R,10S,12R,15S)-4,12-diacetyloxy-8-fluoro-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-5-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

[(1S,2S,3R,4R,7S,9R,10S,12R,15S)-4,12-diacetyloxy-8-fluoro-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-5-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (PubChem CID 121262852) has the molecular formula C45H54FNO15 and a molecular weight of 867.92 g/mol. Its IUPAC name is [(1S,2S,3R,4R,7S,9R,10S,12R,15S)-4,12-diacetyloxy-8-fluoro-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-5-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

Molecular Properties

Compound Name[(1S,2S,3R,4R,7S,9R,10S,12R,15S)-4,12-diacetyloxy-8-fluoro-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-5-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
PubChem CID121262852
Molecular FormulaC45H54FNO15
Molecular Weight867.92 g/mol
Exact Mass867.35
IUPAC Name[(1S,2S,3R,4R,7S,9R,10S,12R,15S)-4,12-diacetyloxy-8-fluoro-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-5-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
SMILESCC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)OC[C@@H]1C(F)[C@@H]2O
InChIInChI=1S/C45H54FNO15/c1-22-28(59-39(54)32(50)31(25-16-12-10-13-17-25)47-40(55)62-41(4,5)6)20-44(56)37(60-38(53)26-18-14-11-15-19-26)34-43(9,36(52)33(58-23(2)48)29(22)42(44,7)8)35(51)30(46)27-21-57-45(27,34)61-24(3)49/h10-19,27-28,30-35,37,50-51,56H,20-21H2,1-9H3,(H,47,55)/t27-,28+,30?,31+,32-,33-,34+,35+,37+,43+,44-,45+/m1/s1
InChIKeyDAZFEQBDWDPMBF-JFAYNQNZSA-N
XLogP3.98
TPSA230.52 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.92
LogP ≤ 53.98
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,4R,7S,9R,10S,12R,15S)-4,12-diacetyloxy-8-fluoro-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-5-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate with MolForge

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Related Compounds

[(1S,2S,3R,4S,7R,9S,11R,13R,16S)-4,13-diacetyloxy-1-hydroxy-16-[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate
CID 58595725
[(1S,4S,11R)-4,13-diacetyloxy-1-hydroxy-16-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate
CID 146157414
[(1S,2S,3S,4S,7R,9S,10S,12R,15S)-12-acetyloxy-4-(cyclopropanecarbonyl)-1,9-dihydroxy-15-[(2R)-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 44538857
[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1-hydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-9-(methoxymethoxy)-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 10876685
[(1S,3R,4S,9S,10S,12R)-4-acetyloxy-1-hydroxy-15-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 134694677
[(1R,2S,3S,4R,7S,9R,10S,12S,15S)-4-acetyloxy-1-hydroxy-15-[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 124929094
CID 59847051
CID 59847051
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-3-(2-methylbut-3-yn-2-yloxycarbonylamino)-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 71663453
[(1S,2S,4S,7R,9S,10S,15S)-4-acetyloxy-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,12,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 59060240
CID 59850872
CID 59850872
[(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
[(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

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4R,7S,9R,10S,12R,15S)-4,12-diacetyloxy-8-fluoro-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-5-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?
The IUPAC name of [(1S,2S,3R,4R,7S,9R,10S,12R,15S)-4,12-diacetyloxy-8-fluoro-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-5-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (CID 121262852) is [(1S,2S,3R,4R,7S,9R,10S,12R,15S)-4,12-diacetyloxy-8-fluoro-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-5-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.
What is the SMILES notation for [(1S,2S,3R,4R,7S,9R,10S,12R,15S)-4,12-diacetyloxy-8-fluoro-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-5-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?
The canonical SMILES for [(1S,2S,3R,4R,7S,9R,10S,12R,15S)-4,12-diacetyloxy-8-fluoro-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-5-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)OC[C@@H]1C(F)[C@@H]2O.
What is the InChIKey of [(1S,2S,3R,4R,7S,9R,10S,12R,15S)-4,12-diacetyloxy-8-fluoro-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-5-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?
The InChIKey is DAZFEQBDWDPMBF-JFAYNQNZSA-N. The full InChI is InChI=1S/C45H54FNO15/c1-22-28(59-39(54)32(50)31(25-16-12-10-13-17-25)47-40(55)62-41(4,5)6)20-44(56)37(60-38(53)26-18-14-11-15-19-26)34-43(9,36(52)33(58-23(2)48)29(22)42(44,7)8)35(51)30(46)27-21-57-45(27,34)61-24(3)49/h10-19,27-28,30-35,37,50-51,56H,20-21H2,1-9H3,(H,47,55)/t27-,28+,30?,31+,32-,33-,34+,35+,37+,43+,44-,45+/m1/s1.
What are the key properties of [(1S,2S,3R,4R,7S,9R,10S,12R,15S)-4,12-diacetyloxy-8-fluoro-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-5-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?
[(1S,2S,3R,4R,7S,9R,10S,12R,15S)-4,12-diacetyloxy-8-fluoro-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-5-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate has a molecular weight of 867.92 g/mol, XLogP of 3.98, 9 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3R,4R,7S,9R,10S,12R,15S)-4,12-diacetyloxy-8-fluoro-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-5-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is sourced from PubChem (CID 121262852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).