Kidjoranin-3-O-alpha-diginopyranosyl-(1->4)-beta-cymaropyranoside
PubChem CID: 70697805
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| Compound Synonyms | Kidjoranin-3-O-alpha-diginopyranosyl-(1->4)-beta-cymaropyranoside, (3beta,12beta,14beta,17alpha)-3-{[2,6-dideoxy-4-O-(2,6-dideoxy-3-O-methyl-alpha-L-lyxo-hexopyranosyl)-3-O-methyl-beta-D-ribo-hexopyranosyl]oxy}-8,14,17-trihydroxy-20-oxopregn-5-en-12-yl (2E)-3-phenylprop-2-enoate, CHEBI:66144, DTXSID001098355, Q27134665, (3I(2),12I(2),14I(2),17I+/-)-3-[[2,6-Dideoxy-4-O-(2,6-dideoxy-3-O-methyl-I+/--L-lyxo-hexopyranosyl)-3-O-methyl-I(2)-D-ribo-hexopyranosyl]oxy]-8,14,17-trihydroxy-12-[[(2E)-1-oxo-3-phenyl-2-propen-1-yl]oxy]pregn-5-en-20-one, 1093067-85-6 |
|---|---|
| Topological Polar Surface Area | 180.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 57.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1550.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 16.0 |
| Iupac Name | [(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3-phenylprop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.1 |
| Molecular Formula | C44H62O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LDOSJSVSRRNOHL-PGSCOJJMSA-N |
| Fcsp3 | 0.7272727272727273 |
| Logs | -4.848 |
| Rotatable Bond Count | 11.0 |
| Logd | 2.919 |
| Compound Name | Kidjoranin-3-O-alpha-diginopyranosyl-(1->4)-beta-cymaropyranoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 798.419 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 798.419 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 799.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.117390136842108 |
| Inchi | InChI=1S/C44H62O13/c1-25-38(47)31(51-6)22-37(53-25)57-39-26(2)54-36(23-32(39)52-7)55-30-16-17-40(4)29(21-30)15-18-43(49)33(40)24-34(56-35(46)14-13-28-11-9-8-10-12-28)41(5)42(48,27(3)45)19-20-44(41,43)50/h8-15,25-26,30-34,36-39,47-50H,16-24H2,1-7H3/b14-13+/t25-,26+,30-,31-,32-,33+,34+,36-,37-,38+,39+,40-,41+,42+,43-,44+/m0/s1 |
| Smiles | C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2OC)O[C@H]3CC[C@@]4([C@H]5C[C@H]([C@@]6([C@@](CC[C@@]6([C@@]5(CC=C4C3)O)O)(C(=O)C)O)C)OC(=O)/C=C/C7=CC=CC=C7)C)C)OC)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cynanchum Auriculatum (Plant) Rel Props:Source_db:cmaup_ingredients