Tagalsin R
PubChem CID: 49831501
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| Compound Synonyms | Tagalsin R, CHEMBL1271263, (2S,4aS,4bR,8Z,8aS,10aS)-8-(hydroxymethylidene)-2,4a,8a-trimethyl-7-oxo-3,4,4b,5,6,9,10,10a-octahydro-1H-phenanthrene-2-carboxylic acid |
|---|---|
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 580.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S,4aS,4bR,8Z,8aS,10aS)-8-(hydroxymethylidene)-2,4a,8a-trimethyl-7-oxo-3,4,4b,5,6,9,10,10a-octahydro-1H-phenanthrene-2-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 4.1 |
| Molecular Formula | C19H28O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AJXRWZCVCLQXAV-IBDIHCAMSA-N |
| Fcsp3 | 0.7894736842105263 |
| Logs | -2.354 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.72 |
| Compound Name | Tagalsin R |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 320.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 320.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 320.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.337359800000001 |
| Inchi | InChI=1S/C19H28O4/c1-17(16(22)23)8-9-18(2)12(10-17)6-7-19(3)13(11-20)14(21)4-5-15(18)19/h11-12,15,20H,4-10H2,1-3H3,(H,22,23)/b13-11+/t12-,15+,17-,18-,19+/m0/s1 |
| Smiles | C[C@@]1(CC[C@]2([C@H](C1)CC[C@]\3([C@@H]2CCC(=O)/C3=C\O)C)C)C(=O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ceriops Tagal (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all