2,7-Dideacetoxytaxinine J
PubChem CID: 44351931
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| Compound Synonyms | 2,7-Dideacetoxytaxinine J, 115810-14-5, 9alpha,10beta,13alpha-Triacetoxy-5alpha-cinnamoyloxytaxa-4(20),11-diene, [(1R,3R,5S,8R,9R,10R,13S)-9,10,13-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate, CHEMBL341155, DTXSID201206647, AKOS040760996, CS-0136161, 5I+/--Cinnamoyloxy-9I+/-,10I(2),13I+/--triacetoxytaxa-4(20)11-diene |
|---|---|
| Topological Polar Surface Area | 105.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1190.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1R,3R,5S,8R,9R,10R,13S)-9,10,13-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.3 |
| Molecular Formula | C35H44O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RIVHKUMNQRHVLQ-WPPRULKUSA-N |
| Fcsp3 | 0.5428571428571428 |
| Logs | -5.473 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.723 |
| Compound Name | 2,7-Dideacetoxytaxinine J |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 592.304 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 592.304 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 592.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.27197561395349 |
| Inchi | InChI=1S/C35H44O8/c1-20-27-18-26-19-29(40-22(3)36)21(2)31(34(26,6)7)32(41-23(4)37)33(42-24(5)38)35(27,8)17-16-28(20)43-30(39)15-14-25-12-10-9-11-13-25/h9-15,26-29,32-33H,1,16-19H2,2-8H3/b15-14+/t26-,27-,28+,29+,32-,33+,35-/m1/s1 |
| Smiles | CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3C[C@@H](C2(C)C)C[C@@H]1OC(=O)C)OC(=O)/C=C/C4=CC=CC=C4)C)OC(=O)C)OC(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Wallichiana (Plant) Rel Props:Source_db:cmaup_ingredients