(3S,8R,9S,10R,13S,14S,17Z)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-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]-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-16-one
PubChem CID: 102403269
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| Compound Synonyms | CHEMBL4064033 |
|---|---|
| Topological Polar Surface Area | 292.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 63.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1710.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 22.0 |
| Iupac Name | (3S,8R,9S,10R,13S,14S,17Z)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-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]-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-16-one |
| Prediction Hob | 0.0 |
| Xlogp | -0.4 |
| Molecular Formula | C45H70O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BMZJWILIQLATMQ-VHQVREFHSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -3.27 |
| Rotatable Bond Count | 13.0 |
| Logd | -0.066 |
| Compound Name | (3S,8R,9S,10R,13S,14S,17Z)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-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]-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-16-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 898.456 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 898.456 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 899.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 22.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.285129400000004 |
| Inchi | InChI=1S/C45H70O18/c1-19(18-58-41-38(56)36(54)33(51)29(16-46)61-41)6-9-27(48)20(2)31-28(49)15-26-24-8-7-22-14-23(10-12-44(22,4)25(24)11-13-45(26,31)5)60-43-40(37(55)34(52)30(17-47)62-43)63-42-39(57)35(53)32(50)21(3)59-42/h7,19,21,23-26,29-30,32-43,46-47,50-57H,6,8-18H2,1-5H3/b31-20+/t19-,21+,23+,24-,25+,26+,29-,30-,32+,33-,34-,35-,36+,37+,38-,39-,40-,41-,42+,43-,44+,45+/m1/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3CC[C@@]4([C@H]5CC[C@]\6([C@H]([C@@H]5CC=C4C3)CC(=O)/C6=C(/C)\C(=O)CC[C@@H](C)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)CO)O)O)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Trillium Tschonoskii (Plant) Rel Props:Source_db:cmaup_ingredients