[(1S,2R,5S,7R,9R,10S,12R,14R,15S,19S)-19-ethyl-15-hydroxy-14-methyl-13,21-dioxo-20-oxatetracyclo[10.10.0.02,10.05,9]docos-3-en-7-yl] 2,2,2-trifluoroacetate

C26H35F3O6 — CID 10481102

IUPAC[(1S,2R,5S,7R,9R,10S,12R,14R,15S,19S)-19-ethyl-15-hydroxy-14-methyl-13,21-dioxo-20-oxatetracyclo[10.10.0.02,10.05,9]docos-3-en-7-yl] 2,2,2-trifluoroacetate
SMILESCC[C@H]1CCC[C@H](O)[C@@H](C)C(=O)[C@@H]2C[C@@H]3[C@@H](C=C[C@@H]4C[C@@H](OC(=O)C(F)(F)F)C[C@@H]34)[C@@H]2CC(=O)O1
InChIInChI=1S/C26H35F3O6/c1-3-15-5-4-6-22(30)13(2)24(32)21-11-19-17(20(21)12-23(31)34-15)8-7-14-9-16(10-18(14)19)35-25(33)26(27,28)29/h7-8,13-22,30H,3-6,9-12H2,1-2H3/t13-,14-,15+,16-,17-,18-,19-,20+,21-,22+/m1/s1
InChIKeyDJCJCKLRAXUMMU-SKKSXXKKSA-N
MW500.55 g/mol
LogP4.39
Rot. Bonds2

About [(1S,2R,5S,7R,9R,10S,12R,14R,15S,19S)-19-ethyl-15-hydroxy-14-methyl-13,21-dioxo-20-oxatetracyclo[10.10.0.02,10.05,9]docos-3-en-7-yl] 2,2,2-trifluoroacetate

[(1S,2R,5S,7R,9R,10S,12R,14R,15S,19S)-19-ethyl-15-hydroxy-14-methyl-13,21-dioxo-20-oxatetracyclo[10.10.0.02,10.05,9]docos-3-en-7-yl] 2,2,2-trifluoroacetate (PubChem CID 10481102) has the molecular formula C26H35F3O6 and a molecular weight of 500.55 g/mol. Its IUPAC name is [(1S,2R,5S,7R,9R,10S,12R,14R,15S,19S)-19-ethyl-15-hydroxy-14-methyl-13,21-dioxo-20-oxatetracyclo[10.10.0.02,10.05,9]docos-3-en-7-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(1S,2R,5S,7R,9R,10S,12R,14R,15S,19S)-19-ethyl-15-hydroxy-14-methyl-13,21-dioxo-20-oxatetracyclo[10.10.0.02,10.05,9]docos-3-en-7-yl] 2,2,2-trifluoroacetate
PubChem CID10481102
Molecular FormulaC26H35F3O6
Molecular Weight500.55 g/mol
Exact Mass500.24
IUPAC Name[(1S,2R,5S,7R,9R,10S,12R,14R,15S,19S)-19-ethyl-15-hydroxy-14-methyl-13,21-dioxo-20-oxatetracyclo[10.10.0.02,10.05,9]docos-3-en-7-yl] 2,2,2-trifluoroacetate
SMILESCC[C@H]1CCC[C@H](O)[C@@H](C)C(=O)[C@@H]2C[C@@H]3[C@@H](C=C[C@@H]4C[C@@H](OC(=O)C(F)(F)F)C[C@@H]34)[C@@H]2CC(=O)O1
InChIInChI=1S/C26H35F3O6/c1-3-15-5-4-6-22(30)13(2)24(32)21-11-19-17(20(21)12-23(31)34-15)8-7-14-9-16(10-18(14)19)35-25(33)26(27,28)29/h7-8,13-22,30H,3-6,9-12H2,1-2H3/t13-,14-,15+,16-,17-,18-,19-,20+,21-,22+/m1/s1
InChIKeyDJCJCKLRAXUMMU-SKKSXXKKSA-N
XLogP4.39
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.55
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1S,2R,5S,7R,9R,10S,12R,14R,15S,19S)-19-ethyl-15-hydroxy-14-methyl-13,21-dioxo-20-oxatetracyclo[10.10.0.02,10.05,9]docos-3-en-7-yl] 2,2,2-trifluoroacetate with MolForge

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Related Compounds

Spinosyn A aglycone
CID 10787308
[(1S,2R,5S,7R,9R,10S,12S,14R,15S,19S)-19-ethyl-14-methyl-13,21-dioxo-7-(2,2,2-trifluoroacetyl)oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docos-3-en-15-yl] 2,2,2-trifluoroacetate
CID 10077244
[(1S,2R,5S,7R,9R,10S,12S,14R,15S,19S)-19-ethyl-15-hydroxy-14-methyl-13,21-dioxo-20-oxatetracyclo[10.10.0.02,10.05,9]docos-3-en-7-yl] 2,2,2-trifluoroacetate
CID 10323711
19-Ethyl-7,15-dihydroxy-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione
CID 11211808
methyl (Z)-7-[(4aR,5R,7aR)-2-(1,1-difluoropentyl)-2-hydroxy-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]hept-5-enoate
CID 59116002
methyl 7-[(4aR,5R,7aR)-2-(1,1-difluoropentyl)-2-hydroxy-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]hept-5-enoate
CID 90991605
(Z)-7-[(4aR,5R,7aR)-2-(1,1-difluoropentyl)-2-hydroxy-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]hept-5-enoic acid;(Z)-7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid
CID 157431399
(Z)-7-[(4aR,7aR)-2-(1,1-difluoropentyl)-2-hydroxy-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]hept-5-enoic acid;(Z)-7-[(2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid
CID 157431400
(Z)-7-[(4aR,5R,7aR)-2-(1,1-difluoropentyl)-2-hydroxy-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]hept-5-enoic acid;7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid
CID 157431401
(Z)-7-[(1R,2R)-2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid;methyl (Z)-7-[(4aR,5R,7aR)-2-(1,1-difluoropentyl)-2-hydroxy-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]hept-5-enoate
CID 159126231
(Z)-7-[(4aR,5R,7aR)-2-(1,1-difluoropentyl)-2-hydroxy-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]hept-5-enoic acid;(Z)-8-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]oct-6-enoic acid
CID 159392761
(1S,2R,5S,7R,9R,10S,14R,15S,19S)-19-ethyl-7,15-dihydroxy-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docos-3-ene-13,21-dione
CID 56603820

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5S,7R,9R,10S,12R,14R,15S,19S)-19-ethyl-15-hydroxy-14-methyl-13,21-dioxo-20-oxatetracyclo[10.10.0.02,10.05,9]docos-3-en-7-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [(1S,2R,5S,7R,9R,10S,12R,14R,15S,19S)-19-ethyl-15-hydroxy-14-methyl-13,21-dioxo-20-oxatetracyclo[10.10.0.02,10.05,9]docos-3-en-7-yl] 2,2,2-trifluoroacetate (CID 10481102) is [(1S,2R,5S,7R,9R,10S,12R,14R,15S,19S)-19-ethyl-15-hydroxy-14-methyl-13,21-dioxo-20-oxatetracyclo[10.10.0.02,10.05,9]docos-3-en-7-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(1S,2R,5S,7R,9R,10S,12R,14R,15S,19S)-19-ethyl-15-hydroxy-14-methyl-13,21-dioxo-20-oxatetracyclo[10.10.0.02,10.05,9]docos-3-en-7-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(1S,2R,5S,7R,9R,10S,12R,14R,15S,19S)-19-ethyl-15-hydroxy-14-methyl-13,21-dioxo-20-oxatetracyclo[10.10.0.02,10.05,9]docos-3-en-7-yl] 2,2,2-trifluoroacetate is CC[C@H]1CCC[C@H](O)[C@@H](C)C(=O)[C@@H]2C[C@@H]3[C@@H](C=C[C@@H]4C[C@@H](OC(=O)C(F)(F)F)C[C@@H]34)[C@@H]2CC(=O)O1.
What is the InChIKey of [(1S,2R,5S,7R,9R,10S,12R,14R,15S,19S)-19-ethyl-15-hydroxy-14-methyl-13,21-dioxo-20-oxatetracyclo[10.10.0.02,10.05,9]docos-3-en-7-yl] 2,2,2-trifluoroacetate?
The InChIKey is DJCJCKLRAXUMMU-SKKSXXKKSA-N. The full InChI is InChI=1S/C26H35F3O6/c1-3-15-5-4-6-22(30)13(2)24(32)21-11-19-17(20(21)12-23(31)34-15)8-7-14-9-16(10-18(14)19)35-25(33)26(27,28)29/h7-8,13-22,30H,3-6,9-12H2,1-2H3/t13-,14-,15+,16-,17-,18-,19-,20+,21-,22+/m1/s1.
What are the key properties of [(1S,2R,5S,7R,9R,10S,12R,14R,15S,19S)-19-ethyl-15-hydroxy-14-methyl-13,21-dioxo-20-oxatetracyclo[10.10.0.02,10.05,9]docos-3-en-7-yl] 2,2,2-trifluoroacetate?
[(1S,2R,5S,7R,9R,10S,12R,14R,15S,19S)-19-ethyl-15-hydroxy-14-methyl-13,21-dioxo-20-oxatetracyclo[10.10.0.02,10.05,9]docos-3-en-7-yl] 2,2,2-trifluoroacetate has a molecular weight of 500.55 g/mol, XLogP of 4.39, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5S,7R,9R,10S,12R,14R,15S,19S)-19-ethyl-15-hydroxy-14-methyl-13,21-dioxo-20-oxatetracyclo[10.10.0.02,10.05,9]docos-3-en-7-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 10481102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).