Rhododaurichromanic acid B
PubChem CID: 483510
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| Compound Synonyms | Rhododaurichromanic acid B, (1S,9S,12R,13R,14S)-3-hydroxy-5,9,13-trimethyl-13-(4-methylpent-3-enyl)-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2(7),3,5-triene-4-carboxylic acid, (1S,9S,12R,13R,14S)-3-Hydroxy-5,9,13-trimethyl-13-(4-methylpent-3-en-1-yl)-8-oxatetracyclo(7.4.1.0,.0,)tetradeca-2(7),3,5-triene-4-carboxylate, (1S,9S,12R,13R,14S)-3-Hydroxy-5,9,13-trimethyl-13-(4-methylpent-3-en-1-yl)-8-oxatetracyclo[7.4.1.0,.0,]tetradeca-2(7),3,5-triene-4-carboxylate, (1S,9S,12R,13R,14S)-3-hydroxy-5,9,13-trimethyl-13-(4-methylpent-3-enyl)-8-oxatetracyclo(7.4.1.02,7.012,14)tetradeca-2(7),3,5-triene-4-carboxylic acid, hydroxy-trimethyl-(4-methylpent-3-enyl)[?]carboxylic acid, (9S,13R)-13-((3Z)-4-Methylpent-3-enyl)-3-hydroxy-5,9,13-trimethyl-8-oxatetracyclo[7.4.1.0<2,7>.0<12,14>]tetradeca-2(7),3,5-triene-4-carboxylic acid |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 653.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,9S,12R,13R,14S)-3-hydroxy-5,9,13-trimethyl-13-(4-methylpent-3-enyl)-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2(7),3,5-triene-4-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 6.0 |
| Molecular Formula | C23H30O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VIAZDVYHRVWLBY-WGEXYRNESA-N |
| Fcsp3 | 0.6086956521739131 |
| Logs | -3.05 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.842 |
| Compound Name | Rhododaurichromanic acid B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 370.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 370.214 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 370.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.811176244444445 |
| Inchi | InChI=1S/C23H30O4/c1-12(2)7-6-9-22(4)14-8-10-23(5)18(14)19(22)17-15(27-23)11-13(3)16(20(17)24)21(25)26/h7,11,14,18-19,24H,6,8-10H2,1-5H3,(H,25,26)/t14-,18+,19+,22-,23+/m1/s1 |
| Smiles | CC1=CC2=C([C@H]3[C@@H]4[C@H]([C@@]3(C)CCC=C(C)C)CC[C@@]4(O2)C)C(=C1C(=O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rhododendron Dauricum (Plant) Rel Props:Source_db:cmaup_ingredients