Decinnamoyltaxinine J
PubChem CID: 14446187
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| Compound Synonyms | DECINNAMOYLTAXININE J, 84652-33-5, [(1R,2R,3R,5S,7S,8S,9R,10R,13S)-2,7,9,10-tetraacetyloxy-5-hydroxy-8,12,15,15-tetramethyl-4-methylidene-13-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate, ((1R,2R,3R,5S,7S,8S,9R,10R,13S)-2,7,9,10-tetraacetyloxy-5-hydroxy-8,12,15,15-tetramethyl-4-methylidene-13-tricyclo(9.3.1.03,8)pentadec-11-enyl) acetate, CHEMBL312298, AKOS040761584, CS-0129711, Q15410898 |
|---|---|
| Topological Polar Surface Area | 152.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1170.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1R,2R,3R,5S,7S,8S,9R,10R,13S)-2,7,9,10-tetraacetyloxy-5-hydroxy-8,12,15,15-tetramethyl-4-methylidene-13-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 1.6 |
| Molecular Formula | C30H42O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NTRHFSRAAXRZLC-FJANQRQLSA-N |
| Fcsp3 | 0.7 |
| Logs | -4.239 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.359 |
| Compound Name | Decinnamoyltaxinine J |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 578.273 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 578.273 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 578.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.788261000000002 |
| Inchi | InChI=1S/C30H42O11/c1-13-21(36)12-23(38-16(4)32)30(10)25(13)26(39-17(5)33)20-11-22(37-15(3)31)14(2)24(29(20,8)9)27(40-18(6)34)28(30)41-19(7)35/h20-23,25-28,36H,1,11-12H2,2-10H3/t20-,21-,22-,23-,25-,26+,27+,28-,30+/m0/s1 |
| Smiles | CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3[C@@H]([C@@H](C2(C)C)C[C@@H]1OC(=O)C)OC(=O)C)O)OC(=O)C)C)OC(=O)C)OC(=O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Brevifolia (Plant) Rel Props:Source_db:cmaup_ingredients