Ciwujianoside A1
PubChem CID: 21607574
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| Compound Synonyms | Ciwujianoside A1, 120768-65-2, CHEMBL562662, HY-N4133, AKOS040760771, MS-32061, CS-0032164 |
|---|---|
| Topological Polar Surface Area | 413.0 |
| Hydrogen Bond Donor Count | 15.0 |
| Heavy Atom Count | 85.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2370.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 32.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-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)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | -1.2 |
| Is Pains | False |
| Molecular Formula | C59H96O26 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JYQWZASHCQTVLM-AQYGZFFOSA-N |
| Fcsp3 | 0.9491525423728814 |
| Rotatable Bond Count | 14.0 |
| Compound Name | Ciwujianoside A1 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1220.62 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 1220.62 |
| Hydrogen Bond Acceptor Count | 26.0 |
| Molecular Weight | 1221.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 32.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.713724200000003 |
| Inchi | InChI=1S/C59H96O26/c1-24-34(63)38(67)42(71)49(78-24)83-46-29(21-61)80-48(45(74)41(46)70)77-23-30-37(66)40(69)44(73)51(81-30)85-53(75)59-17-15-54(2,3)19-26(59)25-9-10-32-56(6)13-12-33(55(4,5)31(56)11-14-58(32,8)57(25,7)16-18-59)82-52-47(35(64)27(62)22-76-52)84-50-43(72)39(68)36(65)28(20-60)79-50/h9,24,26-52,60-74H,10-23H2,1-8H3/t24-,26-,27-,28+,29+,30+,31-,32+,33-,34-,35-,36+,37+,38+,39-,40-,41+,42+,43+,44+,45+,46+,47+,48+,49-,50-,51-,52-,56-,57+,58+,59-/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@@]45CC[C@@]6(C(=CC[C@H]7[C@]6(CC[C@@H]8[C@@]7(CC[C@@H](C8(C)C)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C)C)[C@@H]4CC(CC5)(C)C)C)O)O)O)CO)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Stauntonia Hexaphylla (Plant) Rel Props:Source_db:cmaup_ingredients