[(2S,5S,6S,9S,10S,18R)-5-acetyl-6-(acetyloxymethyl)-18-hydroxy-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] 3-fluorobenzoate

C36H38FNO9 — CID 143825557

IUPAC[(2S,5S,6S,9S,10S,18R)-5-acetyl-6-(acetyloxymethyl)-18-hydroxy-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] 3-fluorobenzoate
SMILESCC(=O)OC[C@@]1(C)C2C[C@H](OC(=O)c3cccc(F)c3)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4C(O)C3[C@@]2(C)CC[C@@H]1C(C)=O
InChIInChI=1S/C36H38FNO9/c1-19(39)24-11-12-34(3)27(35(24,4)18-44-20(2)40)16-28(46-32(42)21-8-6-10-23(37)14-21)36(5)31(34)30(41)29-26(47-36)15-25(45-33(29)43)22-9-7-13-38-17-22/h6-10,13-15,17,24,27-28,30-31,41H,11-12,16,18H2,1-5H3/t24-,27?,28+,30?,31?,34+,35-,36-/m1/s1
InChIKeyNGOGMYFEZQMSRE-WMKJIJCLSA-N
MW647.70 g/mol
LogP5.46
Rot. Bonds6

About [(2S,5S,6S,9S,10S,18R)-5-acetyl-6-(acetyloxymethyl)-18-hydroxy-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] 3-fluorobenzoate

[(2S,5S,6S,9S,10S,18R)-5-acetyl-6-(acetyloxymethyl)-18-hydroxy-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] 3-fluorobenzoate (PubChem CID 143825557) has the molecular formula C36H38FNO9 and a molecular weight of 647.70 g/mol. Its IUPAC name is [(2S,5S,6S,9S,10S,18R)-5-acetyl-6-(acetyloxymethyl)-18-hydroxy-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] 3-fluorobenzoate.

Molecular Properties

Compound Name[(2S,5S,6S,9S,10S,18R)-5-acetyl-6-(acetyloxymethyl)-18-hydroxy-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] 3-fluorobenzoate
PubChem CID143825557
Molecular FormulaC36H38FNO9
Molecular Weight647.70 g/mol
Exact Mass647.25
IUPAC Name[(2S,5S,6S,9S,10S,18R)-5-acetyl-6-(acetyloxymethyl)-18-hydroxy-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] 3-fluorobenzoate
SMILESCC(=O)OC[C@@]1(C)C2C[C@H](OC(=O)c3cccc(F)c3)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4C(O)C3[C@@]2(C)CC[C@@H]1C(C)=O
InChIInChI=1S/C36H38FNO9/c1-19(39)24-11-12-34(3)27(35(24,4)18-44-20(2)40)16-28(46-32(42)21-8-6-10-23(37)14-21)36(5)31(34)30(41)29-26(47-36)15-25(45-33(29)43)22-9-7-13-38-17-22/h6-10,13-15,17,24,27-28,30-31,41H,11-12,16,18H2,1-5H3/t24-,27?,28+,30?,31?,34+,35-,36-/m1/s1
InChIKeyNGOGMYFEZQMSRE-WMKJIJCLSA-N
XLogP5.46
TPSA142.23 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.70
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [(2S,5S,6S,9S,10S,18R)-5-acetyl-6-(acetyloxymethyl)-18-hydroxy-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] 3-fluorobenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,5S,6S,9S,10S,18R)-5-acetyl-6-(acetyloxymethyl)-18-hydroxy-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] 3-fluorobenzoate?
The IUPAC name of [(2S,5S,6S,9S,10S,18R)-5-acetyl-6-(acetyloxymethyl)-18-hydroxy-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] 3-fluorobenzoate (CID 143825557) is [(2S,5S,6S,9S,10S,18R)-5-acetyl-6-(acetyloxymethyl)-18-hydroxy-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] 3-fluorobenzoate.
What is the SMILES notation for [(2S,5S,6S,9S,10S,18R)-5-acetyl-6-(acetyloxymethyl)-18-hydroxy-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] 3-fluorobenzoate?
The canonical SMILES for [(2S,5S,6S,9S,10S,18R)-5-acetyl-6-(acetyloxymethyl)-18-hydroxy-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] 3-fluorobenzoate is CC(=O)OC[C@@]1(C)C2C[C@H](OC(=O)c3cccc(F)c3)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4C(O)C3[C@@]2(C)CC[C@@H]1C(C)=O.
What is the InChIKey of [(2S,5S,6S,9S,10S,18R)-5-acetyl-6-(acetyloxymethyl)-18-hydroxy-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] 3-fluorobenzoate?
The InChIKey is NGOGMYFEZQMSRE-WMKJIJCLSA-N. The full InChI is InChI=1S/C36H38FNO9/c1-19(39)24-11-12-34(3)27(35(24,4)18-44-20(2)40)16-28(46-32(42)21-8-6-10-23(37)14-21)36(5)31(34)30(41)29-26(47-36)15-25(45-33(29)43)22-9-7-13-38-17-22/h6-10,13-15,17,24,27-28,30-31,41H,11-12,16,18H2,1-5H3/t24-,27?,28+,30?,31?,34+,35-,36-/m1/s1.
What are the key properties of [(2S,5S,6S,9S,10S,18R)-5-acetyl-6-(acetyloxymethyl)-18-hydroxy-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] 3-fluorobenzoate?
[(2S,5S,6S,9S,10S,18R)-5-acetyl-6-(acetyloxymethyl)-18-hydroxy-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] 3-fluorobenzoate has a molecular weight of 647.70 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5S,6S,9S,10S,18R)-5-acetyl-6-(acetyloxymethyl)-18-hydroxy-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] 3-fluorobenzoate is sourced from PubChem (CID 143825557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).