Rhodojaponin IV
PubChem CID: 442083
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| Compound Synonyms | Rhodojaponin IV, Grayanotoxin III 6,14-diacetate, 6-Acetyl-grayanotoxin I, 30460-34-5, 7856J6T1U3, 6-O-Acetyl grayanotoxin 1, 6-O-ACETYLGRAYANOTOXIN I, UNII-7856J6T1U3, GRAYANOTOXANE-3,5,6,10,14,16-HEXOL, 6,14-DIACETATE, (3.BETA.,6.BETA.,14R)-, 7,9a-Methano-9aH-cyclopenta(b)heptalene-2,4,8,11,11a,12(1H)-hexol, dodecahydro-1,1,4,8-tetramethyl-, 6,12-diacetate, (2S,3aS,4R,4aR,7R,8R,9aS,11R,11aR,12R)-, CHEBI:8833, DTXSID10952788, NS00093920, C09180, Q27108157, 3,5,10,16-Tetrahydroxygrayanotoxane-6,14-diyl diacetate, GRAYANOTOXANE-3,5,6,10,14,16-HEXOL, 6,14-DIACETATE, (3BETA,6BETA,14R)- |
|---|---|
| Topological Polar Surface Area | 134.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 827.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,3R,4R,6S,8S,9R,10R,13R,14R,16R)-16-acetyloxy-4,6,9,14-tetrahydroxy-5,5,9,14-tetramethyl-3-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C24H38O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CLACQPZPBZLUQK-ZQSAPXNLSA-N |
| Fcsp3 | 0.9166666666666666 |
| Logs | -3.527 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.68 |
| Compound Name | Rhodojaponin IV |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 454.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 454.257 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 454.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2888720000000005 |
| Inchi | InChI=1S/C24H38O8/c1-12(25)31-18-10-23-11-21(5,28)14(19(23)32-13(2)26)7-8-15(23)22(6,29)16-9-17(27)20(3,4)24(16,18)30/h14-19,27-30H,7-11H2,1-6H3/t14-,15+,16+,17+,18-,19-,21-,22-,23+,24+/m1/s1 |
| Smiles | CC(=O)O[C@@H]1C[C@@]23C[C@@]([C@@H]([C@H]2OC(=O)C)CC[C@H]3[C@@]([C@H]4[C@]1(C([C@H](C4)O)(C)C)O)(C)O)(C)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 - 2. Outgoing r'ship
FOUND_INto/from Rhododendron Molle (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Rhododendron Mucronatum (Plant) Rel Props:Source_db:cmaup_ingredients