[(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

C44H58FNO15 — CID 12050410

IUPAC[(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
SMILESCCC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3cccc(F)c3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@H](C=C(C)C)NC(=O)OC(C)(C)C)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
InChIInChI=1S/C44H58FNO15/c1-12-30(49)58-33-31-22(4)27(57-38(53)32(50)26(16-21(2)3)46-39(54)61-40(6,7)8)19-44(55,41(31,9)10)36(59-37(52)24-14-13-15-25(45)17-24)34-42(11,35(33)51)28(48)18-29-43(34,20-56-29)60-23(5)47/h13-17,26-29,32-34,36,48,50,55H,12,18-20H2,1-11H3,(H,46,54)/t26-,27-,28-,29+,32+,33+,34-,36-,42+,43-,44+/m0/s1
InChIKeyBHVMPBBZMQJGTK-YIFABKNJSA-N
MW859.94 g/mol
LogP3.95
Rot. Bonds10

About [(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

[(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 (PubChem CID 12050410) has the molecular formula C44H58FNO15 and a molecular weight of 859.94 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID12050410
Molecular FormulaC44H58FNO15
Molecular Weight859.94 g/mol
Exact Mass859.38
IUPAC Name[(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
SMILESCCC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3cccc(F)c3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@H](C=C(C)C)NC(=O)OC(C)(C)C)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
InChIInChI=1S/C44H58FNO15/c1-12-30(49)58-33-31-22(4)27(57-38(53)32(50)26(16-21(2)3)46-39(54)61-40(6,7)8)19-44(55,41(31,9)10)36(59-37(52)24-14-13-15-25(45)17-24)34-42(11,35(33)51)28(48)18-29-43(34,20-56-29)60-23(5)47/h13-17,26-29,32-34,36,48,50,55H,12,18-20H2,1-11H3,(H,46,54)/t26-,27-,28-,29+,32+,33+,34-,36-,42+,43-,44+/m0/s1
InChIKeyBHVMPBBZMQJGTK-YIFABKNJSA-N
XLogP3.95
TPSA230.52 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.94
LogP ≤ 53.95
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-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 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,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-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,12R,15S)-4-acetyloxy-12-(cyclohexanecarbonyloxy)-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 11803820
[(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
[(1S,2S,3R,4R,8R,10S,11S,13R,16S)-4-acetyloxy-13-(cyclopropanecarbonyloxy)-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 90683300
[(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-12-[3-(methyldisulfanyl)propanoyloxy]-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] 2,5-dimethoxybenzoate
CID 10011181
[(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,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-12-ethoxycarbonyloxy-15-[(2R,3R)-3-(furan-2-yl)-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] benzoate
CID 10312824
CID 59847051
CID 59847051
[(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3cccc(F)c3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@H](C=C(C)C)NC(=O)OC(C)(C)C)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O.
What is the InChIKey of [(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?
The InChIKey is BHVMPBBZMQJGTK-YIFABKNJSA-N. The full InChI is InChI=1S/C44H58FNO15/c1-12-30(49)58-33-31-22(4)27(57-38(53)32(50)26(16-21(2)3)46-39(54)61-40(6,7)8)19-44(55,41(31,9)10)36(59-37(52)24-14-13-15-25(45)17-24)34-42(11,35(33)51)28(48)18-29-43(34,20-56-29)60-23(5)47/h13-17,26-29,32-34,36,48,50,55H,12,18-20H2,1-11H3,(H,46,54)/t26-,27-,28-,29+,32+,33+,34-,36-,42+,43-,44+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 859.94 g/mol, XLogP of 3.95, 10 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-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 is sourced from PubChem (CID 12050410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).