Pseudoginsenoside-RT5
PubChem CID: 71571446
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| Compound Synonyms | Pseudoginsenoside-RT5, DTXSID40913261, 3,12,25-Trihydroxy-20,24-epoxydammaran-6-yl hexopyranoside |
|---|---|
| Topological Polar Surface Area | 169.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1150.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 16.0 |
| Iupac Name | (3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 3.0 |
| Molecular Formula | C36H62O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PSOUXXNNRFNUAY-BLSITOCHSA-N |
| Fcsp3 | 1.0 |
| Logs | -3.459 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.962 |
| Compound Name | Pseudoginsenoside-RT5 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 654.434 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 654.434 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 654.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 17.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.441368400000001 |
| Inchi | InChI=1S/C36H62O10/c1-31(2)23(39)10-12-33(5)22-15-19(38)25-18(36(8)14-11-24(46-36)32(3,4)43)9-13-34(25,6)35(22,7)16-20(29(31)33)44-30-28(42)27(41)26(40)21(17-37)45-30/h18-30,37-43H,9-17H2,1-8H3/t18-,19+,20-,21+,22+,23-,24+,25-,26+,27-,28+,29-,30?,33+,34+,35+,36-/m0/s1 |
| Smiles | C[C@]1(CC[C@@H](O1)C(C)(C)O)[C@H]2CC[C@@]3([C@@H]2[C@@H](C[C@H]4[C@]3(C[C@@H]([C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)OC6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Panax Quinquefolius (Plant) Rel Props:Source_db:cmaup_ingredients