Tenacissoside C
PubChem CID: 102589620
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| Compound Synonyms | Tenacissoside C, HY-N13123 |
|---|---|
| Topological Polar Surface Area | 257.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 72.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2000.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 24.0 |
| Iupac Name | [(1S,3R,6R,7S,8S,9S,10S,11S,14S,16S)-6-acetyl-14-[(2R,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-7,11-dimethyl-8-[(E)-2-methylbut-2-enoyl]oxy-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-9-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.1 |
| Molecular Formula | C53H76O19 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HLFOGUQJVUJFJZ-AOBJLEAGSA-N |
| Fcsp3 | 0.7924528301886793 |
| Logs | -2.712 |
| Rotatable Bond Count | 16.0 |
| Logd | 1.711 |
| Compound Name | Tenacissoside C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1016.5 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1016.5 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 1017.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 24.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.130333066666671 |
| Inchi | InChI=1S/C53H76O19/c1-10-25(2)46(60)71-45-43(68-47(61)29-14-12-11-13-15-29)44-50(6)19-17-31(22-30(50)16-20-52(44)53(72-52)21-18-32(26(3)55)51(45,53)7)66-35-23-33(62-8)40(27(4)64-35)69-49-39(59)42(63-9)41(28(5)65-49)70-48-38(58)37(57)36(56)34(24-54)67-48/h10-15,27-28,30-45,48-49,54,56-59H,16-24H2,1-9H3/b25-10+/t27-,28-,30+,31+,32+,33-,34-,35+,36-,37+,38-,39-,40-,41-,42+,43+,44-,45-,48+,49+,50+,51+,52+,53-/m1/s1 |
| Smiles | C/C=C(\C)/C(=O)O[C@@H]1[C@H]([C@@H]2[C@]3(CC[C@@H](C[C@@H]3CC[C@@]24[C@@]5([C@]1([C@@H](CC5)C(=O)C)C)O4)O[C@H]6C[C@H]([C@@H]([C@H](O6)C)O[C@H]7[C@@H]([C@@H]([C@@H]([C@H](O7)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)OC)O)OC)C)OC(=O)C9=CC=CC=C9 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Marsdenia Tenacissima (Plant) Rel Props:Source_db:cmaup_ingredients