Bemeuxin
PubChem CID: 6454841
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Bemeuxin, 16,21,22,28-Tetrahydroxyolean-12-en-3-one, 64285-74-1, DTXSID40982836, (6aR,6bS,8R,8aR,9R,10R,12aR,14aR,14bR)-8,9,10-trihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-one, Olean-12-en-3-one, 16,21,22,28-tetrahydroxy-, (16alpha,21beta,22alpha)-, DTXCID601410090 |
|---|---|
| Topological Polar Surface Area | 98.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 952.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (6aR,6bS,8R,8aR,9R,10R,12aR,14aR,14bR)-8,9,10-trihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-one |
| Prediction Hob | 0.0 |
| Xlogp | 4.3 |
| Molecular Formula | C30H48O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GXFKYAQDKJGESG-WVOAZUQZSA-N |
| Fcsp3 | 0.9 |
| Logs | -4.302 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.635 |
| Compound Name | Bemeuxin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 488.35 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 488.35 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 488.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.525595800000001 |
| Inchi | InChI=1S/C30H48O5/c1-25(2)14-18-17-8-9-20-27(5)12-11-21(32)26(3,4)19(27)10-13-28(20,6)29(17,7)15-22(33)30(18,16-31)24(35)23(25)34/h8,18-20,22-24,31,33-35H,9-16H2,1-7H3/t18-,19?,20-,22-,23+,24+,27+,28-,29-,30+/m1/s1 |
| Smiles | C[C@]12CCC(=O)C(C1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@@H]4CC([C@H]([C@@H]5O)O)(C)C)CO)O)C)C)(C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Berneuxia Thibetica (Plant) Rel Props:Source_db:cmaup_ingredients