[(2S,4R,5R,5aS,6S,8S,9aR,10aS)-6-acetyloxy-2,4,8-trihydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-5-yl] benzoate
PubChem CID: 5316350
Connections displayed (default: 10).
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| Topological Polar Surface Area | 134.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 978.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(2S,4R,5R,5aS,6S,8S,9aR,10aS)-6-acetyloxy-2,4,8-trihydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-5-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.1 |
| Molecular Formula | C29H38O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZCAYJUCLBFCHJT-ABPARHGMSA-N |
| Fcsp3 | 0.5862068965517241 |
| Logs | -3.56 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.253 |
| Compound Name | [(2S,4R,5R,5aS,6S,8S,9aR,10aS)-6-acetyloxy-2,4,8-trihydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-5-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 514.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 514.257 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 514.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4665130000000013 |
| Inchi | InChI=1S/C29H38O8/c1-15-19-13-29(27(4,5)35)14-21(32)16(2)23(29)24(33)25(37-26(34)18-10-8-7-9-11-18)28(19,6)22(12-20(15)31)36-17(3)30/h7-11,19-22,24-25,31-33,35H,1,12-14H2,2-6H3/t19-,20+,21+,22+,24-,25+,28+,29+/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]1O)C(C)(C)O)O)OC(=O)C)C)OC(=O)C4=CC=CC=C4)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Brevifolia (Plant) Rel Props:Source_db:cmaup_ingredients