[(2R,3S,4R,6R)-6-[(2S,3S,4S)-3-hydroxy-4-[(2R,3S,4E,6E,9S,10S,11R,12E,14Z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-3-methyl-2-propan-2-yloxan-4-yl] 4-[3-(trifluoromethyl)diazirin-3-yl]benzoate

C44H61F3N2O9 — CID 170939115

IUPAC[(2R,3S,4R,6R)-6-[(2S,3S,4S)-3-hydroxy-4-[(2R,3S,4E,6E,9S,10S,11R,12E,14Z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-3-methyl-2-propan-2-yloxan-4-yl] 4-[3-(trifluoromethyl)diazirin-3-yl]benzoate
SMILESCO/C1=C\C(C)=C\[C@@H](C)[C@@H](O)[C@@H](C)C/C(C)=C/C=C/[C@H](OC)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)[C@H]2C[C@@H](OC(=O)c3ccc(C4(C(F)(F)F)N=N4)cc3)[C@H](C)[C@@H](C(C)C)O2)OC1=O
InChIInChI=1S/C44H61F3N2O9/c1-23(2)39-29(8)35(57-41(52)31-15-17-32(18-16-31)43(48-49-43)44(45,46)47)22-34(56-39)28(7)38(51)30(9)40-33(54-10)14-12-13-24(3)19-26(5)37(50)27(6)20-25(4)21-36(55-11)42(53)58-40/h12-18,20-21,23,26-30,33-35,37-40,50-51H,19,22H2,1-11H3/b14-12+,24-13+,25-20+,36-21-/t26-,27+,28+,29-,30-,33-,34+,35+,37-,38-,39+,40+/m0/s1
InChIKeyKWSZLKICKIOYRD-HJPOVMRESA-N
MW818.97 g/mol
LogP8.42
Rot. Bonds10

About [(2R,3S,4R,6R)-6-[(2S,3S,4S)-3-hydroxy-4-[(2R,3S,4E,6E,9S,10S,11R,12E,14Z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-3-methyl-2-propan-2-yloxan-4-yl] 4-[3-(trifluoromethyl)diazirin-3-yl]benzoate

[(2R,3S,4R,6R)-6-[(2S,3S,4S)-3-hydroxy-4-[(2R,3S,4E,6E,9S,10S,11R,12E,14Z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-3-methyl-2-propan-2-yloxan-4-yl] 4-[3-(trifluoromethyl)diazirin-3-yl]benzoate (PubChem CID 170939115) has the molecular formula C44H61F3N2O9 and a molecular weight of 818.97 g/mol. Its IUPAC name is [(2R,3S,4R,6R)-6-[(2S,3S,4S)-3-hydroxy-4-[(2R,3S,4E,6E,9S,10S,11R,12E,14Z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-3-methyl-2-propan-2-yloxan-4-yl] 4-[3-(trifluoromethyl)diazirin-3-yl]benzoate.

Molecular Properties

Compound Name[(2R,3S,4R,6R)-6-[(2S,3S,4S)-3-hydroxy-4-[(2R,3S,4E,6E,9S,10S,11R,12E,14Z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-3-methyl-2-propan-2-yloxan-4-yl] 4-[3-(trifluoromethyl)diazirin-3-yl]benzoate
PubChem CID170939115
Molecular FormulaC44H61F3N2O9
Molecular Weight818.97 g/mol
Exact Mass818.43
IUPAC Name[(2R,3S,4R,6R)-6-[(2S,3S,4S)-3-hydroxy-4-[(2R,3S,4E,6E,9S,10S,11R,12E,14Z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-3-methyl-2-propan-2-yloxan-4-yl] 4-[3-(trifluoromethyl)diazirin-3-yl]benzoate
SMILESCO/C1=C\C(C)=C\[C@@H](C)[C@@H](O)[C@@H](C)C/C(C)=C/C=C/[C@H](OC)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)[C@H]2C[C@@H](OC(=O)c3ccc(C4(C(F)(F)F)N=N4)cc3)[C@H](C)[C@@H](C(C)C)O2)OC1=O
InChIInChI=1S/C44H61F3N2O9/c1-23(2)39-29(8)35(57-41(52)31-15-17-32(18-16-31)43(48-49-43)44(45,46)47)22-34(56-39)28(7)38(51)30(9)40-33(54-10)14-12-13-24(3)19-26(5)37(50)27(6)20-25(4)21-36(55-11)42(53)58-40/h12-18,20-21,23,26-30,33-35,37-40,50-51H,19,22H2,1-11H3/b14-12+,24-13+,25-20+,36-21-/t26-,27+,28+,29-,30-,33-,34+,35+,37-,38-,39+,40+/m0/s1
InChIKeyKWSZLKICKIOYRD-HJPOVMRESA-N
XLogP8.42
TPSA145.47 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500818.97
LogP ≤ 58.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze [(2R,3S,4R,6R)-6-[(2S,3S,4S)-3-hydroxy-4-[(2R,3S,4E,6E,9S,10S,11R,12E,14Z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-3-methyl-2-propan-2-yloxan-4-yl] 4-[3-(trifluoromethyl)diazirin-3-yl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,6R)-6-[(2S,3S,4S)-3-hydroxy-4-[(2R,3S,4E,6E,9S,10S,11R,12E,14Z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-3-methyl-2-propan-2-yloxan-4-yl] 4-[3-(trifluoromethyl)diazirin-3-yl]benzoate?
The IUPAC name of [(2R,3S,4R,6R)-6-[(2S,3S,4S)-3-hydroxy-4-[(2R,3S,4E,6E,9S,10S,11R,12E,14Z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-3-methyl-2-propan-2-yloxan-4-yl] 4-[3-(trifluoromethyl)diazirin-3-yl]benzoate (CID 170939115) is [(2R,3S,4R,6R)-6-[(2S,3S,4S)-3-hydroxy-4-[(2R,3S,4E,6E,9S,10S,11R,12E,14Z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-3-methyl-2-propan-2-yloxan-4-yl] 4-[3-(trifluoromethyl)diazirin-3-yl]benzoate.
What is the SMILES notation for [(2R,3S,4R,6R)-6-[(2S,3S,4S)-3-hydroxy-4-[(2R,3S,4E,6E,9S,10S,11R,12E,14Z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-3-methyl-2-propan-2-yloxan-4-yl] 4-[3-(trifluoromethyl)diazirin-3-yl]benzoate?
The canonical SMILES for [(2R,3S,4R,6R)-6-[(2S,3S,4S)-3-hydroxy-4-[(2R,3S,4E,6E,9S,10S,11R,12E,14Z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-3-methyl-2-propan-2-yloxan-4-yl] 4-[3-(trifluoromethyl)diazirin-3-yl]benzoate is CO/C1=C\C(C)=C\[C@@H](C)[C@@H](O)[C@@H](C)C/C(C)=C/C=C/[C@H](OC)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)[C@H]2C[C@@H](OC(=O)c3ccc(C4(C(F)(F)F)N=N4)cc3)[C@H](C)[C@@H](C(C)C)O2)OC1=O.
What is the InChIKey of [(2R,3S,4R,6R)-6-[(2S,3S,4S)-3-hydroxy-4-[(2R,3S,4E,6E,9S,10S,11R,12E,14Z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-3-methyl-2-propan-2-yloxan-4-yl] 4-[3-(trifluoromethyl)diazirin-3-yl]benzoate?
The InChIKey is KWSZLKICKIOYRD-HJPOVMRESA-N. The full InChI is InChI=1S/C44H61F3N2O9/c1-23(2)39-29(8)35(57-41(52)31-15-17-32(18-16-31)43(48-49-43)44(45,46)47)22-34(56-39)28(7)38(51)30(9)40-33(54-10)14-12-13-24(3)19-26(5)37(50)27(6)20-25(4)21-36(55-11)42(53)58-40/h12-18,20-21,23,26-30,33-35,37-40,50-51H,19,22H2,1-11H3/b14-12+,24-13+,25-20+,36-21-/t26-,27+,28+,29-,30-,33-,34+,35+,37-,38-,39+,40+/m0/s1.
What are the key properties of [(2R,3S,4R,6R)-6-[(2S,3S,4S)-3-hydroxy-4-[(2R,3S,4E,6E,9S,10S,11R,12E,14Z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-3-methyl-2-propan-2-yloxan-4-yl] 4-[3-(trifluoromethyl)diazirin-3-yl]benzoate?
[(2R,3S,4R,6R)-6-[(2S,3S,4S)-3-hydroxy-4-[(2R,3S,4E,6E,9S,10S,11R,12E,14Z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-3-methyl-2-propan-2-yloxan-4-yl] 4-[3-(trifluoromethyl)diazirin-3-yl]benzoate has a molecular weight of 818.97 g/mol, XLogP of 8.42, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,6R)-6-[(2S,3S,4S)-3-hydroxy-4-[(2R,3S,4E,6E,9S,10S,11R,12E,14Z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-3-methyl-2-propan-2-yloxan-4-yl] 4-[3-(trifluoromethyl)diazirin-3-yl]benzoate is sourced from PubChem (CID 170939115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).