(2R,4S,4aR,6aR,6aS,14aR,14bS)-4,11-dihydroxy-9-(hydroxymethyl)-10-methoxy-2,4a,6a,6a,14a-pentamethyl-1,2,4,5,6,13,14,14b-octahydropicene-3,8-dione
PubChem CID: 44559914
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL454329 |
|---|---|
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 959.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2R,4S,4aR,6aR,6aS,14aR,14bS)-4,11-dihydroxy-9-(hydroxymethyl)-10-methoxy-2,4a,6a,6a,14a-pentamethyl-1,2,4,5,6,13,14,14b-octahydropicene-3,8-dione |
| Prediction Hob | 0.0 |
| Xlogp | 4.4 |
| Molecular Formula | C29H38O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IZDJSAJVSZKIGM-UXFWJREPSA-N |
| Fcsp3 | 0.6551724137931034 |
| Logs | -3.743 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.638 |
| Compound Name | (2R,4S,4aR,6aR,6aS,14aR,14bS)-4,11-dihydroxy-9-(hydroxymethyl)-10-methoxy-2,4a,6a,6a,14a-pentamethyl-1,2,4,5,6,13,14,14b-octahydropicene-3,8-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 482.267 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 482.267 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 482.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.580182542857146 |
| Inchi | InChI=1S/C29H38O6/c1-15-11-20-27(3,25(34)23(15)33)8-10-29(5)21-13-18(31)22-16(14-30)24(35-6)19(32)12-17(22)26(21,2)7-9-28(20,29)4/h12-13,15,20,25,30,32,34H,7-11,14H2,1-6H3/t15-,20-,25-,26+,27-,28-,29-/m1/s1 |
| Smiles | C[C@@H]1C[C@@H]2[C@@](CC[C@]3([C@@]2(CC[C@@]4(C3=CC(=O)C5=C(C(=C(C=C54)O)OC)CO)C)C)C)([C@@H](C1=O)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Maytenus Chuchuhuasca (Plant) Rel Props:Source_db:cmaup_ingredients