[(2S,4R,5R,5aS,6S,8S,9R,9aR,10S,10aS)-2,4,5,8,10-pentaacetyloxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethylspiro[2,4,5,6,7,8,9a,10-octahydro-1H-benzo[f]azulene-9,2'-oxirane]-6-yl] acetate
PubChem CID: 10326941
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| Topological Polar Surface Area | 191.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1370.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(2S,4R,5R,5aS,6S,8S,9R,9aR,10S,10aS)-2,4,5,8,10-pentaacetyloxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethylspiro[2,4,5,6,7,8,9a,10-octahydro-1H-benzo[f]azulene-9,2'-oxirane]-6-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 0.3 |
| Molecular Formula | C32H44O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LFORUQDCIMULOP-ZKBWLWPRSA-N |
| Fcsp3 | 0.75 |
| Logs | -4.305 |
| Rotatable Bond Count | 13.0 |
| Logd | 1.033 |
| Compound Name | [(2S,4R,5R,5aS,6S,8S,9R,9aR,10S,10aS)-2,4,5,8,10-pentaacetyloxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethylspiro[2,4,5,6,7,8,9a,10-octahydro-1H-benzo[f]azulene-9,2'-oxirane]-6-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 652.273 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 652.273 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 652.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1987780000000012 |
| Inchi | InChI=1S/C32H44O14/c1-14-21(41-15(2)33)12-31(29(8,9)39)24(14)25(44-18(5)36)27(45-19(6)37)30(10)22(42-16(3)34)11-23(43-17(4)35)32(13-40-32)26(30)28(31)46-20(7)38/h21-23,25-28,39H,11-13H2,1-10H3/t21-,22-,23-,25+,26-,27-,28-,30+,31-,32+/m0/s1 |
| Smiles | CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]([C@@]4([C@H]3[C@@H]([C@@]2(C[C@@H]1OC(=O)C)C(C)(C)O)OC(=O)C)CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Equisetum Hyemale (Plant) Rel Props:Source_db:cmaup_ingredients