o-Cinnamoyltaxicin-i triacetate
PubChem CID: 5315909
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| Compound Synonyms | 1-Hydroxytaxinine, o-Cinnamoyltaxicin-i triacetate, Taxicin I, triacetate, cinnamate, o-Cinnamoyltaxicin-i triacetate [MI], UNII-90GH5S97P8, 5-Cinnamoyltaxicin I 2,9,10-triacetate, 90GH5S97P8, 13452-36-3, Cinnamic acid, 5-ester with taxicin I, 2,9,10-triacetate, 2-Propenoic acid, 3-phenyl-, (3S,4aR,5S,6S,11R,12R,12aR)-5,11,12-tris(acetyloxy)-1,2,3,4,4a,5,6,7,8,11,12,12a-dodecahydro-6-hydroxy-9,12a,13,13-tetramethyl-4-methylene-8-oxo-6,10-methanobenzocyclodecen-3-yl ester, (2E)-, ((1S,2S,3R,5S,8R,9R,10R)-2,9,10-triacetyloxy-1-hydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo(9.3.1.03,8)pentadec-11-enyl) (E)-3-phenylprop-2-enoate, [(1S,2S,3R,5S,8R,9R,10R)-2,9,10-triacetyloxy-1-hydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate, CHEMBL128197, Q27271323 |
|---|---|
| Topological Polar Surface Area | 143.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1320.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1S,2S,3R,5S,8R,9R,10R)-2,9,10-triacetyloxy-1-hydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.4 |
| Molecular Formula | C35H42O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VBLNERPSGWCFQJ-NINUBRFRSA-N |
| Fcsp3 | 0.5142857142857142 |
| Logs | -4.772 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.645 |
| Compound Name | o-Cinnamoyltaxicin-i triacetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 622.278 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 622.278 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 622.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.294074866666667 |
| Inchi | InChI=1S/C35H42O10/c1-19-25(39)18-35(41)31(43-22(4)37)29-20(2)26(45-27(40)15-14-24-12-10-9-11-13-24)16-17-34(29,8)32(44-23(5)38)30(42-21(3)36)28(19)33(35,6)7/h9-15,26,29-32,41H,2,16-18H2,1,3-8H3/b15-14+/t26-,29-,30+,31-,32-,34+,35+/m0/s1 |
| Smiles | CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H]([C@@](C2(C)C)(CC1=O)O)OC(=O)C)OC(=O)/C=C/C4=CC=CC=C4)C)OC(=O)C)OC(=O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Baccata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Taxus Cuspidata (Plant) Rel Props:Source_db:cmaup_ingredients