Marsdenoside K
PubChem CID: 101377894
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| Compound Synonyms | Marsdenoside K, 872993-77-6 |
|---|---|
| Topological Polar Surface Area | 257.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 69.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1870.0 |
| 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-8-acetyloxy-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-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-9-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.9 |
| Molecular Formula | C50H72O19 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UYIYIORQTPHONM-UAFUOGDXSA-N |
| Fcsp3 | 0.82 |
| Logs | -4.115 |
| Rotatable Bond Count | 15.0 |
| Logd | 2.719 |
| Compound Name | Marsdenoside K |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 976.467 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 976.467 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 977.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 24.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.19461122608696 |
| Inchi | InChI=1S/C50H72O19/c1-23(52)30-16-19-50-48(30,6)43(63-26(4)53)41(66-44(58)27-12-10-9-11-13-27)42-47(5)17-15-29(20-28(47)14-18-49(42,50)69-50)64-33-21-31(59-7)38(24(2)61-33)67-46-37(57)40(60-8)39(25(3)62-46)68-45-36(56)35(55)34(54)32(22-51)65-45/h9-13,24-25,28-43,45-46,51,54-57H,14-22H2,1-8H3/t24-,25-,28+,29+,30+,31-,32-,33+,34-,35+,36-,37-,38-,39-,40+,41+,42-,43-,45+,46+,47+,48+,49+,50-/m1/s1 |
| Smiles | C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@H](C2)CC[C@]45[C@@H]3[C@@H]([C@H]([C@]6([C@]4(O5)CC[C@H]6C(=O)C)C)OC(=O)C)OC(=O)C7=CC=CC=C7)C)OC)O[C@H]8[C@@H]([C@@H]([C@@H]([C@H](O8)C)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)OC)O |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Marsdenia Tenacissima (Plant) Rel Props:Source_db:cmaup_ingredients