(3S,8R,9S,10R,13S,14S,17Z)-3-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxy-10,13-dimethyl-17-[(6R)-6-methyl-3-oxo-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-ylidene]-1,2,3,4,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-7,16-dione
PubChem CID: 162654854
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| Compound Synonyms | CHEMBL4753892 |
|---|---|
| Topological Polar Surface Area | 368.0 |
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 74.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2090.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 27.0 |
| Iupac Name | (3S,8R,9S,10R,13S,14S,17Z)-3-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxy-10,13-dimethyl-17-[(6R)-6-methyl-3-oxo-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-ylidene]-1,2,3,4,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-7,16-dione |
| Prediction Hob | 0.0 |
| Xlogp | -3.1 |
| Molecular Formula | C51H78O23 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AFGWPJOZVNBZBA-AVGCZSJXSA-N |
| Fcsp3 | 0.8627450980392157 |
| Logs | -3.027 |
| Rotatable Bond Count | 15.0 |
| Logd | -1.033 |
| Compound Name | (3S,8R,9S,10R,13S,14S,17Z)-3-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxy-10,13-dimethyl-17-[(6R)-6-methyl-3-oxo-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-ylidene]-1,2,3,4,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-7,16-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1058.49 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1058.49 |
| Hydrogen Bond Acceptor Count | 23.0 |
| Molecular Weight | 1059.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 27.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.4386044000000053 |
| Inchi | InChI=1S/C51H78O23/c1-19(18-67-46-40(63)39(62)36(59)30(16-52)71-46)7-8-27(54)20(2)33-29(56)15-26-32-25(10-12-51(26,33)6)50(5)11-9-24(13-23(50)14-28(32)55)70-49-45(74-48-42(65)38(61)35(58)22(4)69-48)43(66)44(31(17-53)72-49)73-47-41(64)37(60)34(57)21(3)68-47/h14,19,21-22,24-26,30-32,34-49,52-53,57-66H,7-13,15-18H2,1-6H3/b33-20+/t19-,21+,22+,24+,25+,26+,30-,31-,32-,34+,35+,36-,37-,38-,39+,40-,41-,42-,43+,44-,45-,46-,47+,48+,49-,50+,51+/m1/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O)O[C@H]4CC[C@@]5([C@H]6CC[C@]\7([C@H]([C@@H]6C(=O)C=C5C4)CC(=O)/C7=C(/C)\C(=O)CC[C@@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)CO)O)O)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Trillium Tschonoskii (Plant) Rel Props:Source_db:cmaup_ingredients