CryptoMeridiol 11-rhaMnoside
PubChem CID: 11731806
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| Compound Synonyms | CryptoMeridiol 11-rhaMnoside, 349112-30-7, (2S,3R,4R,5R,6S)-2-[2-[(2R,4aR,8R,8aR)-8-hydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propan-2-yloxy]-6-methyloxane-3,4,5-triol, CHEMBL477719, CHEBI:169836, DTXSID601108489, AKOS032962501, FS-9316, CS-0023988, (2S,3R,4R,5R,6S)-2-((2-((2R,4AR,8R,8aR)-8-hydroxy-4a,8-dimethyldecahydronaphthalen-2-yl)propan-2-yl)oxy)-6-methyltetrahydro-2H-pyran-3,4,5-triol, -L-Mannopyranoside, 1-[(2R,4aR,8R,8aR)-decahydro-8-hydroxy-4a,8-dimethyl-2-naphthalenyl]-1-methylethyl 6-deoxy-, 1-[(2R,4aR,8R,8aR)-Decahydro-8-hydroxy-4a,8-dimethyl-2-naphthalenyl]-1-methylethyl 6-deoxy-I+/--L-mannopyranoside |
|---|---|
| Topological Polar Surface Area | 99.4 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 539.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Uniprot Id | n.a. |
| Iupac Name | (2S,3R,4R,5R,6S)-2-[2-[(2R,4aR,8R,8aR)-8-hydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propan-2-yloxy]-6-methyloxane-3,4,5-triol |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C21H38O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HUSBLOAZNQURFJ-YOYCCLINSA-N |
| Fcsp3 | 1.0 |
| Logs | -3.582 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.092 |
| Compound Name | CryptoMeridiol 11-rhaMnoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 386.267 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 386.267 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 386.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.210279800000001 |
| Inchi | InChI=1S/C21H38O6/c1-12-15(22)16(23)17(24)18(26-12)27-19(2,3)13-7-10-20(4)8-6-9-21(5,25)14(20)11-13/h12-18,22-25H,6-11H2,1-5H3/t12-,13+,14+,15-,16+,17+,18-,20+,21+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC(C)(C)[C@@H]2CC[C@]3(CCC[C@@]([C@@H]3C2)(C)O)C)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cananga Odorata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all