Cryptanol
PubChem CID: 184179
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| Compound Synonyms | Cryptanol, 110209-97-7, 1,3,4-Phenanthrenetriol, 4b,5,6,7,8,8a-hexahydro-4b,8,8-trimethyl-2-(1-methylethyl)-, (4bS,8aS)-, 1,3,4-Phenanthrenetriol, 4b,5,6,7,8,8a-hexahydro-4b,8,8-trimethyl-2-(1-methylethyl)-, (4bS-trans)-, DTXSID40911540, (4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthrene-1,3,4-triol, Abieta-6,8,11,13-tetraene-11,12,14-triol |
|---|---|
| Topological Polar Surface Area | 60.7 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 483.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthrene-1,3,4-triol |
| Prediction Hob | 1.0 |
| Xlogp | 5.8 |
| Molecular Formula | C20H28O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KKCFPHJPFNFLPA-RBZFPXEDSA-N |
| Fcsp3 | 0.6 |
| Logs | -4.263 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.689 |
| Compound Name | Cryptanol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 316.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 316.204 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 316.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.5703776782608685 |
| Inchi | InChI=1S/C20H28O3/c1-11(2)14-16(21)12-7-8-13-19(3,4)9-6-10-20(13,5)15(12)18(23)17(14)22/h7-8,11,13,21-23H,6,9-10H2,1-5H3/t13-,20-/m0/s1 |
| Smiles | CC(C)C1=C(C2=C(C(=C1O)O)[C@]3(CCCC([C@@H]3C=C2)(C)C)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Melodorum Oldhamii (Plant) Rel Props:Source_db:cmaup_ingredients