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Trigonosin F

CAT: 0931-TN5582Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-TN5582Size:5 mg
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CAS Number
1262842-73-8
Bioactivity
Trigonosin F is a natural product of Trigonostemon, Euphorbiaceae. The catalog number is TN5582 and the CAS number is 1262842-73-8. Trigonosin F can be used as a reference standard.
Smiles
[H][C@]12CC[C@@]([H])([C@H]1C)[C@@H](OC(=O)c1ccccc1)\C=C/C=C\C(=O)O[C@@]1([H])[C@@H](C)C[C@]3([H])[C@]1(O)[C@H](O)[C@@]1(CO)OC1[C@@]1([H])[C@@]4([H])O[C@@]5(O[C@@]([H])([C@@H](C)[C@]31O5)[C@@]4(O)[C@](C)(O)C2)c1ccccc1 |c:20,22|
Molecular Formula
C46H54O13
Molecular Weight
814.925
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

[(1R,2S,3S,5R,6S,7S,8R,10S,11S,14Z,16E,18S,19S,22R,24R,25S,26R,30S,31R,33S)-6,7,24,25-tetrahydroxy-5-(hydroxymethyl)-10,24,31,33-tetramethyl-13-oxo-28-phenyl-4,12,27,29,32-pentaoxaoctacyclo[26.3.1.119,22.01,8.02,26.03,5.07,11.025,30]tritriaconta-14,16-dien-18-yl] benzoate

Trigonosin F has been reported in Trigonostemon thyrsoideus, Trigonostemon reidioides, and Trigonostemon philippinensis with data available.

CAS Number1262842-73-8
PubChem CID137326097
IUPAC Name[(14E,16E)-6,7,24,25-tetrahydroxy-5-(hydroxymethyl)-10,24,31,33-tetramethyl-13-oxo-28-phenyl-4,12,27,29,32-pentaoxaoctacyclo[26.3.1.119,22.01,8.02,26.03,5.07,11.025,30]tritriaconta-14,16-dien-18-yl] benzoate
Molecular FormulaC46H54O13
Molecular Weight814.9
XLogP4.2
Topological Polar Surface Area194
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count13
Rotatable Bond Count5
Heavy Atom Count59
Formal Charge0
Complexity1740
SMILES
CC1CC2C34C(C5C6(C(C3C7C(O7)(C(C2(C1OC(=O)/C=C/C=C/C(C8CCC(C8C)CC6(C)O)OC(=O)C9=CC=CC=C9)O)O)CO)OC(O5)(O4)C1=CC=CC=C1)O)C
InChI
InChI=1S/C46H54O13/c1-24-21-32-43(52)35(24)55-33(48)18-12-11-17-31(54-39(49)27-13-7-5-8-14-27)30-20-19-28(25(30)2)22-41(4,51)45(53)36-26(3)44(32)34(37-42(23-47,56-37)40(43)50)38(45)58-46(57-36,59-44)29-15-9-6-10-16-29/h5-18,24-26,28,30-32,34-38,40,47,50-53H,19-23H2,1-4H3/b17-11+,18-12+
InChIKey
ZDIWBBJUVBDSOV-JYFOCSDGSA-N
Chemical Structure
2D Structure
2D structure of [(1R,2S,3S,5R,6S,7S,8R,10S,11S,14Z,16E,18S,19S,22R,24R,25S,26R,30S,31R,33S)-6,7,24,25-tetrahydroxy-5-(hydroxymethyl)-10,24,31,33-tetramethyl-13-oxo-28-phenyl-4,12,27,29,32-pentaoxaoctacyclo[26.3.1.119,22.01,8.02,26.03,5.07,11.025,30]tritriaconta-14,16-dien-18-yl] benzoate
CAS: 1262842-73-8
CID: 137326097
Formula: C46H54O13
MW: 814.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight814.9
XLogP34.2
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count13
Rotatable Bond Count5
Exact Mass814.35644177
Monoisotopic Mass814.35644177
Topological Polar Surface Area194 Ų
Heavy Atom Count59
Formal Charge0
Complexity1740
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count19
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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