12beta-Hydroxyscillirosidin
PubChem CID: 637392
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| Compound Synonyms | 12beta-Hydroxyscillirosidin, [(3S,6R,8S,9R,10R,12R,13S,14R,17R)-3,8,12,14-tetrahydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,6,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate, ((3S,6R,8S,9R,10R,12R,13S,14R,17R)-3,8,12,14-tetrahydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,6,7,9,11,12,15,16,17-decahydro-1H-cyclopenta(a)phenanthren-6-yl) acetate, 12b-Hydroxyscillirosidin, 6beta-Acetoxy-3beta,8beta,12beta,14beta-tetrahydroxybufa-4,20,22-trienolide, 154233-95-1 |
|---|---|
| Topological Polar Surface Area | 134.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(3S,6R,8S,9R,10R,12R,13S,14R,17R)-3,8,12,14-tetrahydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,6,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 0.2 |
| Molecular Formula | C26H34O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VISZQEIOBOOGPB-XCLWKKTASA-N |
| Fcsp3 | 0.6923076923076923 |
| Logs | -3.737 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.131 |
| Compound Name | 12beta-Hydroxyscillirosidin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 474.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 474.225 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 474.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.0389982352941192 |
| Inchi | InChI=1S/C26H34O8/c1-14(27)34-19-12-25(31)20(23(2)8-6-16(28)10-18(19)23)11-21(29)24(3)17(7-9-26(24,25)32)15-4-5-22(30)33-13-15/h4-5,10,13,16-17,19-21,28-29,31-32H,6-9,11-12H2,1-3H3/t16-,17+,19+,20+,21+,23-,24-,25-,26+/m0/s1 |
| Smiles | CC(=O)O[C@@H]1C[C@@]2([C@H](C[C@H]([C@]3([C@@]2(CC[C@@H]3C4=COC(=O)C=C4)O)C)O)[C@@]5(C1=C[C@H](CC5)O)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Drimia Altissima (Plant) Rel Props:Source_db:cmaup_ingredients