Tenacissoside D
PubChem CID: 102589619
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| Compound Synonyms | Tenacissoside D, HY-N13124 |
|---|---|
| Topological Polar Surface Area | 257.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 70.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1930.0 |
| 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] 2-methylbutanoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.9 |
| Molecular Formula | C51H80O19 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MJWMCPDPBRCPSN-UKSKWDROSA-N |
| Fcsp3 | 0.9019607843137256 |
| Logs | -4.286 |
| Rotatable Bond Count | 17.0 |
| Logd | 3.102 |
| Compound Name | Tenacissoside D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 996.529 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 996.529 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 997.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 25.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.714928400000003 |
| Inchi | InChI=1S/C51H80O19/c1-12-23(3)44(58)66-41-42-48(8)17-15-29(20-28(48)14-18-50(42)51(70-50)19-16-30(25(5)53)49(51,9)43(41)69-45(59)24(4)13-2)64-33-21-31(60-10)38(26(6)62-33)67-47-37(57)40(61-11)39(27(7)63-47)68-46-36(56)35(55)34(54)32(22-52)65-46/h13,23,26-43,46-47,52,54-57H,12,14-22H2,1-11H3/b24-13+/t23?,26-,27-,28+,29+,30+,31-,32-,33+,34-,35+,36-,37-,38-,39-,40+,41+,42-,43-,46+,47+,48+,49+,50+,51-/m1/s1 |
| Smiles | CCC(C)C(=O)O[C@H]1[C@@H]2[C@]3(CC[C@@H](C[C@@H]3CC[C@@]24[C@@]5(O4)CC[C@H]([C@]5([C@@H]1OC(=O)/C(=C/C)/C)C)C(=O)C)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 |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Marsdenia Tenacissima (Plant) Rel Props:Source_db:cmaup_ingredients