(8R)-3beta,8-Dihydroxypolypoda-13E,17E,21-triene
PubChem CID: 57401582
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEBI:69206, 89362-84-5, (2S,4aS,5R,6R,8aR)-1,1,4a,6-tetramethyl-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]decahydronaphthalene-2,6-diol, (2S,6R)-1,1,4a,6-tetramethyl-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]decalin-2,6-diol, (2S,4aS,5R,6R,8aR)-1,1,4a,6-tetramethyl-5-((3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl)decahydronaphthalene-2,6-diol, (2S,6R)-1,1,4a,6-Tetramethyl-5-((3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl)decalin-2,6-diol, CHEMBL1916182, Q27137545 |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 708.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,2R,4aR,6S,8aS)-2,5,5,8a-tetramethyl-1-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,6-diol |
| Prediction Hob | 1.0 |
| Xlogp | 8.5 |
| Molecular Formula | C30H52O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QGERZRKJXVVRQA-NJACTVBXSA-N |
| Fcsp3 | 0.8 |
| Logs | -5.916 |
| Rotatable Bond Count | 9.0 |
| Logd | 5.713 |
| Compound Name | (8R)-3beta,8-Dihydroxypolypoda-13E,17E,21-triene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 444.397 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 444.397 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 444.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -7.383612800000001 |
| Inchi | InChI=1S/C30H52O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-26-29(7)20-19-27(31)28(5,6)25(29)18-21-30(26,8)32/h12,14,16,25-27,31-32H,9-11,13,15,17-21H2,1-8H3/b23-14+,24-16+/t25-,26+,27-,29-,30+/m0/s1 |
| Smiles | CC(=CCC/C(=C/CC/C(=C/CC[C@@H]1[C@]2(CC[C@@H](C([C@@H]2CC[C@@]1(C)O)(C)C)O)C)/C)/C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Commiphora Mukul (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Derris Brevipes (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Pistacia Lentiscus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all