Triptonoterpenol
PubChem CID: 159330
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| Compound Synonyms | Triptonoterpenol, 110187-23-0, (1R,4aR,10aS)-5-hydroxy-1-(hydroxymethyl)-8-methoxy-1,4a-dimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one, CHEBI:132613, (5beta,10alpha)-11,18-dihydroxy-14-methoxyabieta-8(14),9(11),12-trien-3-one, 2(1H)-Phenanthrenone, 3,4,4a,9,10,10a-hexahydro-5-hydroxy-1-(hydroxymethyl)-8-methoxy-1,4a-dimethyl-7-(1-methylethyl)-, (1R-(1alpha,4aalpha,10abeta))-, DTXSID30911519, HY-N12204, DA-68353, CS-0895028, F86501, 11,18-Dihydroxy-14-methoxyabieta-8,11,13-trien-3-one |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 518.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,4aR,10aS)-5-hydroxy-1-(hydroxymethyl)-8-methoxy-1,4a-dimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.2 |
| Molecular Formula | C21H30O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XGRBHDJWRPUKMD-DQLDELGASA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -4.098 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.399 |
| Compound Name | Triptonoterpenol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 346.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.214 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 346.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.5947954 |
| Inchi | InChI=1S/C21H30O4/c1-12(2)14-10-15(23)18-13(19(14)25-5)6-7-16-20(18,3)9-8-17(24)21(16,4)11-22/h10,12,16,22-23H,6-9,11H2,1-5H3/t16-,20+,21-/m0/s1 |
| Smiles | CC(C)C1=CC(=C2C(=C1OC)CC[C@H]3[C@]2(CCC(=O)[C@@]3(C)CO)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