Rhodojaponin V
PubChem CID: 101316847
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| Compound Synonyms | Rhodojaponin V, WT8008WY0Z, RHODOJAPONIN III 14-ACETATE, Grayanotoxane-5,6,10,14,16-pentol, 2,3-epoxy-, 14-acetate, (2.beta.,3.beta.,6.beta.,14R)-, UNII-WT8008WY0Z, ((1S,3R,4R,6R,8S,9S,10R,11R,14R,15R,17R)-3,4,10,15-tetrahydroxy-5,5,10,15-tetramethyl-7-oxapentacyclo(12.2.1.01,11.04,9.06,8)heptadecan-17-yl) acetate, [(1S,3R,4R,6R,8S,9S,10R,11R,14R,15R,17R)-3,4,10,15-tetrahydroxy-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecan-17-yl] acetate, CHEMBL4161102, Grayanotoxane-5,6,10,14,16-pentol, 2,3-epoxy-, 14-acetate, (2-beta,3-beta,6-beta,14R)-, AKOS037514903, NS00093921, Q27292818, GRAYANOTOXANE-5,6,10,14,16-PENTOL, 2,3-EPOXY-, 14-ACETATE, (2BETA,3BETA,6BETA,14R)- |
|---|---|
| Topological Polar Surface Area | 120.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 768.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1S,3R,4R,6R,8S,9S,10R,11R,14R,15R,17R)-3,4,10,15-tetrahydroxy-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecan-17-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 0.3 |
| Molecular Formula | C22H34O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OHDPFRGZBUACTR-JOIIKWRGSA-N |
| Fcsp3 | 0.9545454545454546 |
| Logs | -3.719 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.813 |
| Compound Name | Rhodojaponin V |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 410.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 410.23 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 410.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.416943400000001 |
| Inchi | InChI=1S/C22H34O7/c1-10(23)28-16-11-6-7-12-20(5,26)15-14-17(29-14)18(2,3)22(15,27)13(24)8-21(12,16)9-19(11,4)25/h11-17,24-27H,6-9H2,1-5H3/t11-,12+,13-,14+,15+,16-,17+,19-,20-,21+,22-/m1/s1 |
| Smiles | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@H]([C@]4([C@H]([C@]3(C)O)[C@H]5[C@@H](C4(C)C)O5)O)O)C[C@@]2(C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rhododendron Molle (Plant) Rel Props:Source_db:cmaup_ingredients