[(2S,4S,5S,5aS,6R,8R,9aR,10aS)-2,5,6-triacetyloxy-8-[(3S)-3-(dimethylamino)-3-phenylpropanoyl]oxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-4-yl] benzoate
PubChem CID: 162935786
Connections displayed (default: 10).
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| Topological Polar Surface Area | 155.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 56.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1550.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(2S,4S,5S,5aS,6R,8R,9aR,10aS)-2,5,6-triacetyloxy-8-[(3S)-3-(dimethylamino)-3-phenylpropanoyl]oxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-4-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.4 |
| Molecular Formula | C44H55NO11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WLZHLAWAFOOOBD-CVCZSMTMSA-N |
| Fcsp3 | 0.5227272727272727 |
| Logs | -4.394 |
| Rotatable Bond Count | 16.0 |
| Logd | 3.02 |
| Compound Name | [(2S,4S,5S,5aS,6R,8R,9aR,10aS)-2,5,6-triacetyloxy-8-[(3S)-3-(dimethylamino)-3-phenylpropanoyl]oxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-4-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 773.378 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 773.378 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 773.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.487625028571429 |
| Inchi | InChI=1S/C44H55NO11/c1-25-32-23-44(42(6,7)51)24-35(52-27(3)46)26(2)38(44)39(56-41(50)31-19-15-12-16-20-31)40(54-29(5)48)43(32,8)36(53-28(4)47)22-34(25)55-37(49)21-33(45(9)10)30-17-13-11-14-18-30/h11-20,32-36,39-40,51H,1,21-24H2,2-10H3/t32-,33+,34-,35+,36-,39+,40-,43+,44+/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@@H](C4=CC=CC=C4)N(C)C)OC(=O)C)C)OC(=O)C)OC(=O)C5=CC=CC=C5 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Brevifolia (Plant) Rel Props:Source_db:cmaup_ingredients