[(2S,4R,5R,5aR,8S,9aR,10aS)-4,5-diacetyloxy-8-hydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[f]azulen-2-yl] acetate
PubChem CID: 162870002
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| Topological Polar Surface Area | 119.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 933.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(2S,4R,5R,5aR,8S,9aR,10aS)-4,5-diacetyloxy-8-hydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[f]azulen-2-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 1.0 |
| Molecular Formula | C26H38O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KJVAMHNZXLWKTC-FMQPVJEESA-N |
| Fcsp3 | 0.7307692307692307 |
| Logs | -3.106 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.09 |
| Compound Name | [(2S,4R,5R,5aR,8S,9aR,10aS)-4,5-diacetyloxy-8-hydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[f]azulen-2-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 478.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 478.257 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 478.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9878084000000014 |
| Inchi | InChI=1S/C26H38O8/c1-13-18-11-26(24(6,7)31)12-20(32-15(3)27)14(2)21(26)22(33-16(4)28)23(34-17(5)29)25(18,8)10-9-19(13)30/h18-20,22-23,30-31H,1,9-12H2,2-8H3/t18-,19+,20+,22-,23+,25-,26+/m1/s1 |
| Smiles | CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3C[C@@]2(C[C@@H]1OC(=O)C)C(C)(C)O)O)C)OC(=O)C)OC(=O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Equisetum Hyemale (Plant) Rel Props:Source_db:cmaup_ingredients