Triptonoterpene
PubChem CID: 101691231
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| Compound Synonyms | Triptonoterpene, 99694-87-8, CHEBI:132348, 2(1H)-Phenanthrenone, 3,4,4a,9,10,10a-hexahydro-8-hydroxy-1,1,4a-trimethyl-7-(1-methylethyl)-, (4aS,10aR)-, (4aS,10aR)-8-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one, 14-hydroxyabieta-8(14),9(11),12-trien-3-one, DTXSID301317079, AKOS040733984, DA-68352, MS-24335, Q27225542 |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 453.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (4aS,10aR)-8-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.9 |
| Molecular Formula | C20H28O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WENIWZBFJBCNNG-OXJNMPFZSA-N |
| Fcsp3 | 0.65 |
| Logs | -4.518 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.681 |
| Compound Name | Triptonoterpene |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 300.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 300.209 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 300.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.906658581818182 |
| Inchi | InChI=1S/C20H28O2/c1-12(2)13-6-8-15-14(18(13)22)7-9-16-19(3,4)17(21)10-11-20(15,16)5/h6,8,12,16,22H,7,9-11H2,1-5H3/t16-,20+/m0/s1 |
| Smiles | CC(C)C1=C(C2=C(C=C1)[C@]3(CCC(=O)C([C@@H]3CC2)(C)C)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tripterygium Wilfordii (Plant) Rel Props:Source_db:cmaup_ingredients