Taxuspine C
PubChem CID: 15385058
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| Compound Synonyms | Taxuspine C, [(1R,2R,3R,4R,7S,9R,10R,11R,14S)-2,3,10-triacetyloxy-4,14,15,15-tetramethyl-8-methylidene-13-oxo-7-tetracyclo[9.3.1.01,9.04,9]pentadecanyl] (E)-3-phenylprop-2-enoate, ((1R,2R,3R,4R,7S,9R,10R,11R,14S)-2,3,10-triacetyloxy-4,14,15,15-tetramethyl-8-methylidene-13-oxo-7-tetracyclo(9.3.1.01,9.04,9)pentadecanyl) (E)-3-phenylprop-2-enoate, (1R,2R,3R,4R,7S,9R,10R,11R,14R)-2,3,10-Tris(acetyloxy)-4,14,15,15-tetramethyl-8-methylidene-13-oxotetracyclo(9.3.1.0,.0,)pentadecan-7-yl (2E)-3-phenylprop-2-enoic acid, (1R,2R,3R,4R,7S,9R,10R,11R,14R)-2,3,10-Tris(acetyloxy)-4,14,15,15-tetramethyl-8-methylidene-13-oxotetracyclo[9.3.1.0,.0,]pentadecan-7-yl (2E)-3-phenylprop-2-enoic acid, CHEMBL453986, 38046-79-6 |
|---|---|
| Topological Polar Surface Area | 122.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1290.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(1R,2R,3R,4R,7S,9R,10R,11R,14S)-2,3,10-triacetyloxy-4,14,15,15-tetramethyl-8-methylidene-13-oxo-7-tetracyclo[9.3.1.01,9.04,9]pentadecanyl] (E)-3-phenylprop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.7 |
| Molecular Formula | C35H42O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RDKGWOCOLMOGRF-DFVHPHDMSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -5.02 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.177 |
| Compound Name | Taxuspine C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 606.283 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 606.283 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 606.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.009823490909092 |
| Inchi | InChI=1S/C35H42O9/c1-19-26(39)18-25-29(41-21(3)36)35-20(2)27(44-28(40)15-14-24-12-10-9-11-13-24)16-17-33(35,8)30(42-22(4)37)31(43-23(5)38)34(19,35)32(25,6)7/h9-15,19,25,27,29-31H,2,16-18H2,1,3-8H3/b15-14+/t19-,25+,27+,29-,30+,31+,33+,34-,35-/m1/s1 |
| Smiles | C[C@@H]1C(=O)C[C@H]2[C@H]([C@@]34[C@@]1(C2(C)C)[C@H]([C@@H]([C@@]3(CC[C@@H](C4=C)OC(=O)/C=C/C5=CC=CC=C5)C)OC(=O)C)OC(=O)C)OC(=O)C |
| Nring | 5.0 |
| 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