[(3S,4R,6R)-6-[(3R,5R,8S,9S,10R,12R,13S,14R,17S)-3-[(2S,3S,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-2,2,6-trimethyloxan-4-yl] acetate
PubChem CID: 162990908
Connections displayed (default: 10).
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| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 214.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Inchi Key | FNXYRVWTRCZIIF-QYXUTJJQSA-N |
| Fcsp3 | 0.9761904761904762 |
| Rotatable Bond Count | 7.0 |
| Heavy Atom Count | 56.0 |
| Compound Name | [(3S,4R,6R)-6-[(3R,5R,8S,9S,10R,12R,13S,14R,17S)-3-[(2S,3S,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-2,2,6-trimethyloxan-4-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 798.477 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 798.477 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1460.0 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 799.0 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 20.0 |
| Iupac Name | [(3S,4R,6R)-6-[(3R,5R,8S,9S,10R,12R,13S,14R,17S)-3-[(2S,3S,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-2,2,6-trimethyloxan-4-yl] acetate |
| Total Atom Stereocenter Count | 20.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -5.875349600000005 |
| Inchi | InChI=1S/C42H70O14/c1-20(43)53-25-17-42(9,56-38(4,5)34(25)50)21-10-14-41(8)29(21)22(44)16-27-39(6)13-12-28(37(2,3)26(39)11-15-40(27,41)7)54-36-33(31(48)24(46)19-52-36)55-35-32(49)30(47)23(45)18-51-35/h21-36,44-50H,10-19H2,1-9H3/t21-,22+,23+,24-,25+,26-,27-,28+,29+,30-,31-,32+,33-,34-,35-,36-,39-,40-,41+,42+/m0/s1 |
| Smiles | CC(=O)O[C@@H]1C[C@](OC([C@H]1O)(C)C)(C)[C@H]2CC[C@@]3([C@H]2[C@@H](C[C@@H]4[C@@]3(CC[C@@H]5[C@@]4(CC[C@H](C5(C)C)O[C@H]6[C@H]([C@H]([C@H](CO6)O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)C)C)O)C |
| Xlogp | 2.4 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C42H70O14 |
- 1. Outgoing r'ship
FOUND_INto/from Coleostephus Myconis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dahlia Pinnata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Gynostemma Pentaphyllum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Synotis Alata (Plant) Rel Props:Source_db:cmaup_ingredients