CID 9938266
PubChem CID: 9938266
Connections displayed (default: 10).
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| Compound Synonyms | Taxine B, CHEBI:134192, SCHEMBL3670459, (2alpha,5alpha,9alpha,10beta)-10-(acetyloxy)-1,2,9-trihydroxy-13-oxotaxa-4(20),11-dien-5-yl (3R)-3-(dimethylamino)-3-phenylpropanoate, [(1S,2S,3R,5S,8R,9R,10R)-10-Acetyloxy-1,2,9-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (3R)-3-(dimethylamino)-3-phenylpropanoate |
|---|---|
| Topological Polar Surface Area | 134.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1140.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,2S,3R,5S,8R,9R,10R)-10-acetyloxy-1,2,9-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (3R)-3-(dimethylamino)-3-phenylpropanoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.7 |
| Molecular Formula | C33H45NO8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XMZFIBDTPOUHMW-IMJFYWAGSA-N |
| Fcsp3 | 0.6060606060606061 |
| Logs | -3.94 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.419 |
| Compound Name | CID 9938266 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 583.315 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 583.315 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 583.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.095190685714287 |
| Inchi | InChI=1S/C33H45NO8/c1-18-23(36)17-33(40)29(38)27-19(2)24(42-25(37)16-22(34(7)8)21-12-10-9-11-13-21)14-15-32(27,6)30(39)28(41-20(3)35)26(18)31(33,4)5/h9-13,22,24,27-30,38-40H,2,14-17H2,1,3-8H3/t22-,24+,27+,28-,29+,30+,32-,33-/m1/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)O)OC(=O)C[C@H](C4=CC=CC=C4)N(C)C)C)O)OC(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Baccata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Taxus Wallichiana (Plant) Rel Props:Source_db:cmaup_ingredients