Pingbeidinoside
PubChem CID: 195430
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| Compound Synonyms | Pingbeidinoside, 125309-97-9, (2R,3R,4R,5R,6R)-6-[(1R,2R)-2-[(3S,10R,13S,16R,17R)-3,16-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1,2-dihydroxypropyl]-2,4-dimethyl-2-piperidin-3-yloxyoxane-3,4,5-triol, 3beta,16alpha,20-Trihydroxy-delta(5)-22,26-epiminocholestan-25-O-beta-D-glucoside, beta-D-Glucopyranoside, (3beta,16alpha)-3,16,20-trihydroxy-28-methylsolanid-5-en-25-yl, 3 beta,16 alpha,20-trihydroxy-delta(5)-22,26-epiminocholestan-25-O-beta-D-glucoside |
|---|---|
| Topological Polar Surface Area | 172.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1120.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (2R,3R,4R,5R,6R)-6-[(1R,2R)-2-[(3S,10R,13S,16R,17R)-3,16-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1,2-dihydroxypropyl]-2,4-dimethyl-2-piperidin-3-yloxyoxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 1.9 |
| Molecular Formula | C34H57NO9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VCIZZMPHUKHNMA-PQODKJQUSA-N |
| Fcsp3 | 0.9411764705882352 |
| Logs | -3.694 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.575 |
| Compound Name | Pingbeidinoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 623.403 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 623.403 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 623.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.543233600000004 |
| Inchi | InChI=1S/C34H57NO9/c1-30-12-10-19(36)15-18(30)8-9-21-22(30)11-13-31(2)23(21)16-24(37)26(31)32(3,41)27(38)25-28(39)33(4,42)29(40)34(5,44-25)43-20-7-6-14-35-17-20/h8,19-29,35-42H,6-7,9-17H2,1-5H3/t19-,20?,21?,22?,23?,24+,25+,26-,27+,28+,29+,30-,31-,32+,33+,34+/m0/s1 |
| Smiles | C[C@]12CCC3C(C1C[C@H]([C@@H]2[C@](C)([C@@H]([C@@H]4[C@H]([C@@]([C@H]([C@](O4)(C)OC5CCCNC5)O)(C)O)O)O)O)O)CC=C6[C@@]3(CC[C@@H](C6)O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Fritillaria Ussuriensis (Plant) Rel Props:Source_db:cmaup_ingredients