(1R,3R,4S,4aR,6aR,6bS,14aS,14bR)-4-(hydroxymethyl)-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,14,14a-decahydropicene-1,3-diol
PubChem CID: 145968944
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| Compound Synonyms | CHEMBL4218436 |
|---|---|
| Topological Polar Surface Area | 60.7 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 791.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1R,3R,4S,4aR,6aR,6bS,14aS,14bR)-4-(hydroxymethyl)-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,14,14a-decahydropicene-1,3-diol |
| Prediction Hob | 0.0 |
| Xlogp | 6.3 |
| Molecular Formula | C29H42O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XQCZYFJZFYGRGK-WIEWPACXSA-N |
| Fcsp3 | 0.7241379310344828 |
| Logs | -4.981 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.82 |
| Compound Name | (1R,3R,4S,4aR,6aR,6bS,14aS,14bR)-4-(hydroxymethyl)-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,14,14a-decahydropicene-1,3-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 438.313 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 438.313 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 438.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.595092400000001 |
| Inchi | InChI=1S/C29H42O3/c1-17-7-8-19-11-13-27(4)20(25(19)18(17)2)9-10-22-28(27,5)14-12-21-26(3,16-30)23(31)15-24(32)29(21,22)6/h7-9,21-24,30-32H,10-16H2,1-6H3/t21-,22-,23+,24+,26+,27+,28+,29-/m0/s1 |
| Smiles | CC1=C(C2=C(CC[C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4([C@@H](C[C@H]([C@]5(C)CO)O)O)C)C)C)C=C1)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rhododendron Latoucheae (Plant) Rel Props:Source_db:cmaup_ingredients