[(2S,4R,5R,5aS,6S,8S,9R,9aR,10S,10aS)-5,10-diacetyloxy-9-(chloromethyl)-2,4,8,9-tetrahydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[f]azulen-6-yl] benzoate
PubChem CID: 5321722
Connections displayed (default: 10).
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| Topological Polar Surface Area | 180.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1150.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(2S,4R,5R,5aS,6S,8S,9R,9aR,10S,10aS)-5,10-diacetyloxy-9-(chloromethyl)-2,4,8,9-tetrahydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[f]azulen-6-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.5 |
| Molecular Formula | C31H41ClO11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GZDQGQQRSBZTSH-YNMFHGGLSA-N |
| Fcsp3 | 0.6451612903225806 |
| Logs | -3.631 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.006 |
| Compound Name | [(2S,4R,5R,5aS,6S,8S,9R,9aR,10S,10aS)-5,10-diacetyloxy-9-(chloromethyl)-2,4,8,9-tetrahydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[f]azulen-6-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 624.234 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 624.234 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 625.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5336440139534906 |
| Inchi | InChI=1S/C31H41ClO11/c1-15-19(35)13-30(28(4,5)39)22(15)23(37)25(41-16(2)33)29(6)21(43-27(38)18-10-8-7-9-11-18)12-20(36)31(40,14-32)24(29)26(30)42-17(3)34/h7-11,19-21,23-26,35-37,39-40H,12-14H2,1-6H3/t19-,20-,21-,23+,24-,25-,26-,29+,30-,31-/m0/s1 |
| Smiles | CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]([C@]([C@H]3[C@@H]([C@@]2(C[C@@H]1O)C(C)(C)O)OC(=O)C)(CCl)O)O)OC(=O)C4=CC=CC=C4)C)OC(=O)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Wallichiana (Plant) Rel Props:Source_db:cmaup_ingredients