Taxuspine J
PubChem CID: 5321751
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| Compound Synonyms | Taxuspine J, [(2S,4R,5R,5aS,6S,8S,9aR,10aS)-2,4,5,6-tetraacetyloxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[f]azulen-8-yl] (E)-3-phenylprop-2-enoate, ((2S,4R,5R,5aS,6S,8S,9aR,10aS)-2,4,5,6-tetraacetyloxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo(f)azulen-8-yl) (E)-3-phenylprop-2-enoate, CHEMBL403321, 164991-82-6 |
|---|---|
| Topological Polar Surface Area | 152.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1380.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(2S,4R,5R,5aS,6S,8S,9aR,10aS)-2,4,5,6-tetraacetyloxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[f]azulen-8-yl] (E)-3-phenylprop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.3 |
| Molecular Formula | C37H46O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FGTMAWRUPJWDFN-NRHDFMLESA-N |
| Fcsp3 | 0.5405405405405406 |
| Logs | -4.731 |
| Rotatable Bond Count | 13.0 |
| Logd | 2.686 |
| Compound Name | Taxuspine J |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 666.304 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 666.304 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 666.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.274836800000002 |
| Inchi | InChI=1S/C37H46O11/c1-20-27-18-37(35(7,8)43)19-29(44-22(3)38)21(2)32(37)33(46-24(5)40)34(47-25(6)41)36(27,9)30(45-23(4)39)17-28(20)48-31(42)16-15-26-13-11-10-12-14-26/h10-16,27-30,33-34,43H,1,17-19H2,2-9H3/b16-15+/t27-,28+,29+,30+,33-,34+,36+,37+/m1/s1 |
| Smiles | CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3C[C@@]2(C[C@@H]1OC(=O)C)C(C)(C)O)OC(=O)/C=C/C4=CC=CC=C4)OC(=O)C)C)OC(=O)C)OC(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Cuspidata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all