(2S,3R,4S,5R)-2-[(1'R,4'R,12'R,16'R,21'R)-2-hydroxy-1,4',6',12',17',17'-hexamethylspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-ene]-18'-yl]oxyoxane-3,4,5-triol
PubChem CID: 54750570
Connections displayed (default: 10).
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| Compound Synonyms | AKOS032948614 |
|---|---|
| Topological Polar Surface Area | 130.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1300.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2S,3R,4S,5R)-2-[(1'R,4'R,12'R,16'R,21'R)-2-hydroxy-1,4',6',12',17',17'-hexamethylspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-ene]-18'-yl]oxyoxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 3.3 |
| Molecular Formula | C35H52O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GQLUAQZLAZUHEL-CBYOXKECSA-N |
| Fcsp3 | 0.9428571428571428 |
| Logs | -4.547 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.881 |
| Compound Name | (2S,3R,4S,5R)-2-[(1'R,4'R,12'R,16'R,21'R)-2-hydroxy-1,4',6',12',17',17'-hexamethylspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-ene]-18'-yl]oxyoxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 616.361 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 616.361 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 616.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 17.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.623710400000004 |
| Inchi | InChI=1S/C35H52O9/c1-17-13-35(27-32(6,43-27)28(39)44-35)42-19-14-31(5)21-8-7-20-29(2,3)22(41-26-25(38)24(37)18(36)15-40-26)9-10-33(20)16-34(21,33)12-11-30(31,4)23(17)19/h8,17-20,22-28,36-39H,7,9-16H2,1-6H3/t17?,18-,19?,20+,22?,23?,24+,25-,26+,27?,28?,30-,31+,32?,33-,34+,35?/m1/s1 |
| Smiles | CC1CC2(C3C(O3)(C(O2)O)C)OC4C1[C@]5(CC[C@@]67C[C@@]68CCC(C([C@@H]8CC=C7[C@@]5(C4)C)(C)C)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)C |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Actaea Dahurica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Actaea Simplex (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Saposhnikovia Divaricata (Plant) Rel Props:Source_db:cmaup_ingredients