Ternatoside D
PubChem CID: 17757759
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| Compound Synonyms | Ternatoside D, 6-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15,17,19-octaen-14-one, 6-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl)oxan-2-yl)oxy-3,13,21-triazapentacyclo(11.8.0.02,10.04,9.015,20)henicosa-1(21),2(10),4(9),5,7,15,17,19-octaen-14-one, 1023629-56-2 |
|---|---|
| Topological Polar Surface Area | 207.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1100.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15,17,19-octaen-14-one |
| Prediction Hob | 0.0 |
| Xlogp | -0.8 |
| Molecular Formula | C30H33N3O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DNQCYAUQIUWPOA-ARCHFJHNSA-N |
| Fcsp3 | 0.4666666666666667 |
| Logs | -5.24 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.046 |
| Compound Name | Ternatoside D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 611.212 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 611.212 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 611.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.741190254545458 |
| Inchi | InChI=1S/C30H33N3O11/c1-12-21(34)23(36)25(38)29(42-12)41-11-19-22(35)24(37)26(39)30(44-19)43-13-6-7-14-15-8-9-33-27(20(15)31-18(14)10-13)32-17-5-3-2-4-16(17)28(33)40/h2-7,10,12,19,21-26,29-31,34-39H,8-9,11H2,1H3/t12-,19+,21-,22+,23+,24-,25+,26+,29+,30+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC4=C(C=C3)C5=C(N4)C6=NC7=CC=CC=C7C(=O)N6CC5)O)O)O)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ranunculus Ternatus (Plant) Rel Props:Source_db:cmaup_ingredients