ciwujianoside D2
PubChem CID: 21626485
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | ciwujianoside D2, (+)-Ciwujianoside D2, CHEMBL3967486, DTXSID801349435, HY-N12294, CS-0897299 |
|---|---|
| Topological Polar Surface Area | 340.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 76.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2160.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 27.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-6-(acetyloxymethyl)-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-6a,6b,9,9,12a-pentamethyl-2-methylidene-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -0.3 |
| Molecular Formula | C54H84O22 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XPCKJVBBSBPFQL-NMXMOXERSA-N |
| Fcsp3 | 0.8888888888888888 |
| Logs | -3.554 |
| Rotatable Bond Count | 13.0 |
| Logd | 2.153 |
| Compound Name | ciwujianoside D2 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1084.55 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1084.55 |
| Hydrogen Bond Acceptor Count | 22.0 |
| Molecular Weight | 1085.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 27.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.496312800000004 |
| Inchi | InChI=1S/C54H84O22/c1-23-11-16-54(18-17-52(7)26(27(54)19-23)9-10-32-51(6)14-13-33(50(4,5)31(51)12-15-53(32,52)8)74-46-40(63)35(58)28(56)20-69-46)49(67)76-48-42(65)38(61)36(59)29(72-48)21-70-45-43(66)39(62)44(30(73-45)22-68-25(3)55)75-47-41(64)37(60)34(57)24(2)71-47/h9,24,27-48,56-66H,1,10-22H2,2-8H3/t24-,27-,28-,29+,30+,31-,32+,33-,34-,35-,36+,37+,38-,39+,40+,41+,42+,43+,44+,45+,46-,47-,48-,51-,52+,53+,54-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@]45CCC(=C)C[C@H]4C6=CC[C@@H]7[C@]8(CC[C@@H](C([C@@H]8CC[C@]7([C@@]6(CC5)C)C)(C)C)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O)C)O)O)O)COC(=O)C)O)O)O |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eleutherococcus Senticosus (Plant) Rel Props:Source_db:cmaup_ingredients