caudatin-3-O-beta-cymaropyranoside
PubChem CID: 70680264
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| Compound Synonyms | caudatin-3-O-beta-cymaropyranoside, (3beta,12beta,14beta,17alpha)-3-[(2,6-dideoxy-3-O-methyl-beta-D-ribo-hexopyranosyl)oxy]-8,14,17-trihydroxy-20-oxopregn-5-en-12-yl (2E)-3,4-dimethylpent-2-enoate, CHEMBL4225957, CHEBI:65603, DTXSID201303859, Caudatin 3-O-I(2)-cymaropyranoside, Q27134069, 182363-54-8 |
|---|---|
| Topological Polar Surface Area | 152.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1240.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-3-[(2R,4S,5R,6R)-5-hydroxy-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)-3,4-dimethylpent-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.8 |
| Molecular Formula | C35H54O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HXGDOYDEDXYRPY-MHKUKWNSSA-N |
| Fcsp3 | 0.8285714285714286 |
| Logs | -4.417 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.662 |
| Compound Name | caudatin-3-O-beta-cymaropyranoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 634.372 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 634.372 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 634.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.030703400000002 |
| Inchi | InChI=1S/C35H54O10/c1-19(2)20(3)15-28(37)45-27-18-26-31(6)11-10-24(44-29-17-25(42-8)30(38)21(4)43-29)16-23(31)9-12-34(26,40)35(41)14-13-33(39,22(5)36)32(27,35)7/h9,15,19,21,24-27,29-30,38-41H,10-14,16-18H2,1-8H3/b20-15+/t21-,24+,25+,26-,27-,29+,30-,31+,32-,33-,34+,35-/m1/s1 |
| Smiles | C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4C[C@H]([C@@]5([C@@](CC[C@@]5([C@@]4(CC=C3C2)O)O)(C(=O)C)O)C)OC(=O)/C=C(\C)/C(C)C)C)OC)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cynanchum Auriculatum (Plant) Rel Props:Source_db:cmaup_ingredients