(2S,3R,4S,5R)-2-[(9S,13S,15S,18R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15-yl]oxyoxane-3,4,5-triol
PubChem CID: 11968320
Connections displayed (default: 10).
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| Topological Polar Surface Area | 118.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 963.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (2S,3R,4S,5R)-2-[(9S,13S,15S,18R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15-yl]oxyoxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 4.0 |
| Molecular Formula | C32H52O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KKQQPVXVNRLUKV-PDBRICLWSA-N |
| Fcsp3 | 1.0 |
| Logs | -4.33 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.328 |
| Compound Name | (2S,3R,4S,5R)-2-[(9S,13S,15S,18R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15-yl]oxyoxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 564.366 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 564.366 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 564.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 17.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.723212000000002 |
| Inchi | InChI=1S/C32H52O8/c1-16-7-10-32(38-14-16)17(2)26-24(40-32)12-21-19-6-5-18-11-22(33)25(39-29-28(36)27(35)23(34)15-37-29)13-31(18,4)20(19)8-9-30(21,26)3/h16-29,33-36H,5-15H2,1-4H3/t16?,17?,18-,19?,20?,21?,22?,23-,24?,25+,26?,27+,28-,29+,30+,31+,32?/m1/s1 |
| Smiles | CC1CCC2(C(C3C(O2)CC4[C@@]3(CCC5C4CC[C@H]6[C@@]5(C[C@@H](C(C6)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)C)C)C)OC1 |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dioscorea Tokoro (Plant) Rel Props:Source_db:cmaup_ingredients