[(4R,5R,5aS,6S,8S,9aR,10S,10aS)-5,10-diacetyloxy-6,8-dihydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2-oxo-1,4,5,6,7,8,9a,10-octahydrobenzo[g]azulen-4-yl] acetate
PubChem CID: 5321756
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| Compound Synonyms | CHEMBL367055 |
|---|---|
| Topological Polar Surface Area | 157.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1040.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(4R,5R,5aS,6S,8S,9aR,10S,10aS)-5,10-diacetyloxy-6,8-dihydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2-oxo-1,4,5,6,7,8,9a,10-octahydrobenzo[g]azulen-4-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | -0.6 |
| Molecular Formula | C26H36O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YBKLIOKMYMZPJB-MDWMNUHPSA-N |
| Fcsp3 | 0.6923076923076923 |
| Logs | -3.425 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.759 |
| Compound Name | [(4R,5R,5aS,6S,8S,9aR,10S,10aS)-5,10-diacetyloxy-6,8-dihydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2-oxo-1,4,5,6,7,8,9a,10-octahydrobenzo[g]azulen-4-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 508.231 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 508.231 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 508.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.178296800000002 |
| Inchi | InChI=1S/C26H36O10/c1-11-16(30)9-18(32)25(8)20(11)22(35-14(4)28)26(24(6,7)33)10-17(31)12(2)19(26)21(34-13(3)27)23(25)36-15(5)29/h16,18,20-23,30,32-33H,1,9-10H2,2-8H3/t16-,18-,20-,21+,22-,23-,25+,26-/m0/s1 |
| Smiles | CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3[C@@H]([C@@]2(CC1=O)C(C)(C)O)OC(=O)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 Taxus Cuspidata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all