[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,9,12,15-tetraacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] 2-fluorobenzoate

C35H41FO13 — CID 46182902

IUPAC[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,9,12,15-tetraacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] 2-fluorobenzoate
SMILESCC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](OC(C)=O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2F)[C@]2(O)C[C@H](OC(C)=O)C(C)=C1C2(C)C
InChIInChI=1S/C35H41FO13/c1-16-23(45-17(2)37)14-35(43)30(48-31(42)21-11-9-10-12-22(21)36)28-33(8,29(41)27(47-19(4)39)26(16)32(35,6)7)24(46-18(3)38)13-25-34(28,15-44-25)49-20(5)40/h9-12,23-25,27-28,30,43H,13-15H2,1-8H3/t23-,24-,25+,27+,28-,30-,33+,34-,35+/m0/s1
InChIKeyZUBDYWQLISMXNJ-NIWDXWTNSA-N
MW688.70 g/mol
LogP2.93
Rot. Bonds6

About [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,9,12,15-tetraacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] 2-fluorobenzoate

[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,9,12,15-tetraacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] 2-fluorobenzoate (PubChem CID 46182902) has the molecular formula C35H41FO13 and a molecular weight of 688.70 g/mol. Its IUPAC name is [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,9,12,15-tetraacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] 2-fluorobenzoate.

Molecular Properties

Compound Name[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,9,12,15-tetraacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] 2-fluorobenzoate
PubChem CID46182902
Molecular FormulaC35H41FO13
Molecular Weight688.70 g/mol
Exact Mass688.25
IUPAC Name[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,9,12,15-tetraacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] 2-fluorobenzoate
SMILESCC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](OC(C)=O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2F)[C@]2(O)C[C@H](OC(C)=O)C(C)=C1C2(C)C
InChIInChI=1S/C35H41FO13/c1-16-23(45-17(2)37)14-35(43)30(48-31(42)21-11-9-10-12-22(21)36)28-33(8,29(41)27(47-19(4)39)26(16)32(35,6)7)24(46-18(3)38)13-25-34(28,15-44-25)49-20(5)40/h9-12,23-25,27-28,30,43H,13-15H2,1-8H3/t23-,24-,25+,27+,28-,30-,33+,34-,35+/m0/s1
InChIKeyZUBDYWQLISMXNJ-NIWDXWTNSA-N
XLogP2.93
TPSA178.03 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.70
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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)-4,9,12,15-tetraacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] 2-fluorobenzoate with MolForge

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Related Compounds

[(1S,2S,3R,4S,7R,9S,10R,11R,12R,15S)-4,9,12,15-tetraacetyloxy-1,11-dihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,9,12,15-tetraacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;hydrate
CID 159904876
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,9,12,15-tetraacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] (E)-but-2-enoate
CID 46183147
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9,15-bis(triethylsilyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 11007332
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,9,12-triacetyloxy-2-benzoyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 4-[2-bromo-1-(trifluoromethoxy)ethyl]benzoate
CID 123131819
molecular iodine;[(4S,10R)-4,12,15-triacetyloxy-1,11-dihydroxy-10,14,17,17-tetramethyl-9-phosphanyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(4S,10S)-4,12,15-triacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-phosphanyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 159251732
[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-9-(3-benzamido-2-hydroxy-3-phenylpropanoyl)oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 10148436
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12,15-triacetyloxy-9-[(E)-3-[4-[4-(dimethylamino)benzoyl]phenyl]prop-2-enoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 11963984
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12,15-triacetyloxy-9-[(E)-3-[4-(4-ethoxybenzoyl)phenyl]prop-2-enoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 11263077
[(1S,2R,4R,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-10,14,15,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 121461099
[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-9-methoxycarbonyloxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 88569629
[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-9-(3-amino-2-hydroxy-3-phenylpropanoyl)oxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate chloride
CID 10235266
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-9-(3-aminopropanoyloxy)-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 13005933

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,9,12,15-tetraacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] 2-fluorobenzoate?
The IUPAC name of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,9,12,15-tetraacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] 2-fluorobenzoate (CID 46182902) is [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,9,12,15-tetraacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] 2-fluorobenzoate.
What is the SMILES notation for [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,9,12,15-tetraacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] 2-fluorobenzoate?
The canonical SMILES for [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,9,12,15-tetraacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] 2-fluorobenzoate is CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](OC(C)=O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2F)[C@]2(O)C[C@H](OC(C)=O)C(C)=C1C2(C)C.
What is the InChIKey of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,9,12,15-tetraacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] 2-fluorobenzoate?
The InChIKey is ZUBDYWQLISMXNJ-NIWDXWTNSA-N. The full InChI is InChI=1S/C35H41FO13/c1-16-23(45-17(2)37)14-35(43)30(48-31(42)21-11-9-10-12-22(21)36)28-33(8,29(41)27(47-19(4)39)26(16)32(35,6)7)24(46-18(3)38)13-25-34(28,15-44-25)49-20(5)40/h9-12,23-25,27-28,30,43H,13-15H2,1-8H3/t23-,24-,25+,27+,28-,30-,33+,34-,35+/m0/s1.
What are the key properties of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,9,12,15-tetraacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] 2-fluorobenzoate?
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,9,12,15-tetraacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] 2-fluorobenzoate has a molecular weight of 688.70 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,9,12,15-tetraacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] 2-fluorobenzoate is sourced from PubChem (CID 46182902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).