[(2S,4R,5R,5aS,6S,8S,9aR,10aS)-4,5-diacetyloxy-2,8-dihydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[f]azulen-6-yl] acetate
PubChem CID: 5321660
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| Topological Polar Surface Area | 140.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 966.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(2S,4R,5R,5aS,6S,8S,9aR,10aS)-4,5-diacetyloxy-2,8-dihydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[f]azulen-6-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 0.0 |
| Molecular Formula | C26H38O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JLYQVKDADSUXCH-IKUFABFJSA-N |
| Fcsp3 | 0.7307692307692307 |
| Logs | -3.356 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.559 |
| Compound Name | [(2S,4R,5R,5aS,6S,8S,9aR,10aS)-4,5-diacetyloxy-2,8-dihydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[f]azulen-6-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 494.252 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 494.252 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 494.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.475902200000002 |
| Inchi | InChI=1S/C26H38O9/c1-12-17-10-26(24(6,7)32)11-19(31)13(2)21(26)22(34-15(4)28)23(35-16(5)29)25(17,8)20(9-18(12)30)33-14(3)27/h17-20,22-23,30-32H,1,9-11H2,2-8H3/t17-,18+,19+,20+,22-,23+,25+,26+/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)C)OC(=O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Wallichiana (Plant) Rel Props:Source_db:cmaup_ingredients