[(1S,2S,5S,6R,7R,9S,10S,18R)-5-acetyloxy-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

C36H38FNO10 — CID 71560793

IUPAC[(1S,2S,5S,6R,7R,9S,10S,18R)-5-acetyloxy-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)[C@@H]2C[C@H](OC(=O)c3cccc(F)c3)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@@H]3[C@@]2(C)CC[C@@H]1OC(C)=O
InChIInChI=1S/C36H38FNO10/c1-19(39)44-18-35(4)26-16-28(47-32(42)21-8-6-10-23(37)14-21)36(5)31(34(26,3)12-11-27(35)45-20(2)40)30(41)29-25(48-36)15-24(46-33(29)43)22-9-7-13-38-17-22/h6-10,13-15,17,26-28,30-31,41H,11-12,16,18H2,1-5H3/t26-,27+,28+,30+,31-,34+,35+,36-/m1/s1
InChIKeyZUQDNOHGPAJTCX-HRSZXCBJSA-N
MW663.70 g/mol
LogP5.19
Rot. Bonds6

About [(1S,2S,5S,6R,7R,9S,10S,18R)-5-acetyloxy-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

[(1S,2S,5S,6R,7R,9S,10S,18R)-5-acetyloxy-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 71560793) has the molecular formula C36H38FNO10 and a molecular weight of 663.70 g/mol. Its IUPAC name is [(1S,2S,5S,6R,7R,9S,10S,18R)-5-acetyloxy-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[(1S,2S,5S,6R,7R,9S,10S,18R)-5-acetyloxy-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 CID71560793
Molecular FormulaC36H38FNO10
Molecular Weight663.70 g/mol
Exact Mass663.25
IUPAC Name[(1S,2S,5S,6R,7R,9S,10S,18R)-5-acetyloxy-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)[C@@H]2C[C@H](OC(=O)c3cccc(F)c3)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@@H]3[C@@]2(C)CC[C@@H]1OC(C)=O
InChIInChI=1S/C36H38FNO10/c1-19(39)44-18-35(4)26-16-28(47-32(42)21-8-6-10-23(37)14-21)36(5)31(34(26,3)12-11-27(35)45-20(2)40)30(41)29-25(48-36)15-24(46-33(29)43)22-9-7-13-38-17-22/h6-10,13-15,17,26-28,30-31,41H,11-12,16,18H2,1-5H3/t26-,27+,28+,30+,31-,34+,35+,36-/m1/s1
InChIKeyZUQDNOHGPAJTCX-HRSZXCBJSA-N
XLogP5.19
TPSA151.46 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500663.70
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(1S,2S,5S,6R,7R,9S,10S,18R)-5-acetyloxy-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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Related Compounds

Pyripyropene A
CID 11828024
Afidopyropen
CID 54589430
[(1S,2S,5S,6R,7R,9S,10S,18R)-9-acetyloxy-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-5-yl] propanoate
CID 73347283
Wilforine
CID 3002219
[(1S,2S,5S,6R,7R,9S,10S,18R)-5-acetyloxy-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] 4-cyanobenzoate
CID 71560677
[(1S,2S,5S,6R,7R,9S,10S,18R)-5-acetyloxy-18-hydroxy-2,6,10-trimethyl-6-(2-methylpropanoyloxymethyl)-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] 4-cyanobenzoate
CID 71602816
[(1S,2S,5S,6R,7R,9S,10S,18R)-5,9-diacetyloxy-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-6-yl]methyl propanoate
CID 73348800
(+)-Pyripyropene A
CID 10325960
methyl 2-[(1S,2R,3R,4R,7S,11R,15R,16R,17R,18S,21R,22R,32R,34S,35S)-2,16,17,35-tetraacetyloxy-21,34-dihydroxy-7,22,32,34-tetramethyl-6,10,12,20,29-pentaoxo-5,13,19,30,33-pentaoxa-26-azahexacyclo[16.15.1.14,15.01,15.03,32.023,28]pentatriaconta-23(28),24,26-trien-11-yl]acetate
CID 49798766
Peritassin A
CID 57392506
Triptersinin E
CID 71524358
Oxalicine A
CID 21593945

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,5S,6R,7R,9S,10S,18R)-5-acetyloxy-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 [(1S,2S,5S,6R,7R,9S,10S,18R)-5-acetyloxy-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 71560793) is [(1S,2S,5S,6R,7R,9S,10S,18R)-5-acetyloxy-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 [(1S,2S,5S,6R,7R,9S,10S,18R)-5-acetyloxy-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 [(1S,2S,5S,6R,7R,9S,10S,18R)-5-acetyloxy-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)[C@@H]2C[C@H](OC(=O)c3cccc(F)c3)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@@H]3[C@@]2(C)CC[C@@H]1OC(C)=O.
What is the InChIKey of [(1S,2S,5S,6R,7R,9S,10S,18R)-5-acetyloxy-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 ZUQDNOHGPAJTCX-HRSZXCBJSA-N. The full InChI is InChI=1S/C36H38FNO10/c1-19(39)44-18-35(4)26-16-28(47-32(42)21-8-6-10-23(37)14-21)36(5)31(34(26,3)12-11-27(35)45-20(2)40)30(41)29-25(48-36)15-24(46-33(29)43)22-9-7-13-38-17-22/h6-10,13-15,17,26-28,30-31,41H,11-12,16,18H2,1-5H3/t26-,27+,28+,30+,31-,34+,35+,36-/m1/s1.
What are the key properties of [(1S,2S,5S,6R,7R,9S,10S,18R)-5-acetyloxy-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?
[(1S,2S,5S,6R,7R,9S,10S,18R)-5-acetyloxy-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 663.70 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,5S,6R,7R,9S,10S,18R)-5-acetyloxy-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 71560793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).