26-Deoxyacteinol
PubChem CID: 46881254
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| Compound Synonyms | 26-deoxyacteinol, CHEMBL1077048 |
|---|---|
| Topological Polar Surface Area | 68.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1100.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | [(1R,1'R,3'R,4S,4'R,5R,5'R,6'R,10'S,12'S,13'S,16'R,18'S,21'R)-18'-hydroxy-1,4',6',12',17',17'-hexamethylspiro[6-oxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane]-3'-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 6.1 |
| Molecular Formula | C33H50O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IJNPXERHOGNDDN-WZYLBMLSSA-N |
| Fcsp3 | 0.9696969696969696 |
| Logs | -5.267 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.569 |
| Compound Name | 26-Deoxyacteinol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 526.366 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 526.366 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 526.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.842099600000003 |
| Inchi | InChI=1S/C33H50O5/c1-18-14-33(13-12-29(6)26(33)38-29)37-20-15-28(5)22-9-8-21-27(3,4)23(35)10-11-31(21)17-32(22,31)16-24(36-19(2)34)30(28,7)25(18)20/h18,20-26,35H,8-17H2,1-7H3/t18-,20+,21+,22+,23+,24-,25+,26-,28+,29-,30-,31-,32+,33+/m1/s1 |
| Smiles | C[C@@H]1C[C@]2(CC[C@@]3([C@H]2O3)C)O[C@@H]4[C@H]1[C@]5([C@@H](C[C@@]67C[C@@]68CC[C@@H](C([C@@H]8CC[C@H]7[C@@]5(C4)C)(C)C)O)OC(=O)C)C |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Actaea Cimicifuga (Plant) Rel Props:Source_db:cmaup_ingredients