(22s,25r)-3beta,11alpha,16beta,22-Tetrahydroxycholest-5-en-26-yl beta-d-glucopyranoside
PubChem CID: 101447533
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| Compound Synonyms | (22s,25r)-3beta,11alpha,16beta,22-tetrahydroxycholest-5-en-26-yl beta-d-glucopyranoside |
|---|---|
| Topological Polar Surface Area | 180.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 993.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 17.0 |
| Iupac Name | (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,5S,6S)-5-hydroxy-2-methyl-6-[(3S,8S,9S,10R,11R,13S,14S,16S,17R)-3,11,16-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptoxy]oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 1.5 |
| Molecular Formula | C33H56O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NGVDTERWJHROCI-HEMASFHRSA-N |
| Fcsp3 | 0.9393939393939394 |
| Logs | -2.265 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.081 |
| Compound Name | (22s,25r)-3beta,11alpha,16beta,22-Tetrahydroxycholest-5-en-26-yl beta-d-glucopyranoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 612.387 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 612.387 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 612.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 17.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9966662000000017 |
| Inchi | InChI=1S/C33H56O10/c1-16(15-42-31-30(41)29(40)28(39)25(14-34)43-31)5-8-22(36)17(2)26-23(37)12-21-20-7-6-18-11-19(35)9-10-32(18,3)27(20)24(38)13-33(21,26)4/h6,16-17,19-31,34-41H,5,7-15H2,1-4H3/t16-,17-,19+,20+,21+,22+,23+,24-,25-,26+,27-,28-,29+,30-,31-,32+,33+/m1/s1 |
| Smiles | C[C@H](CC[C@@H]([C@@H](C)[C@H]1[C@H](C[C@@H]2[C@@]1(C[C@H]([C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)O)C)O)O)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Homalanthus Acuminatus (Plant) Rel Props:Source_db:cmaup_ingredients