(3S,5S)-3-[(3S,5R,8R,9R,10R,13R,14R,17S)-3-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-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-5-(2-methylprop-1-enyl)oxolan-2-one
PubChem CID: 60200863
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| Compound Synonyms | CHEMBL2071431 |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 205.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Inchi Key | CGCPPCPITJLMAS-XFEBNJSQSA-N |
| Fcsp3 | 0.926829268292683 |
| Rotatable Bond Count | 7.0 |
| Heavy Atom Count | 54.0 |
| Compound Name | (3S,5S)-3-[(3S,5R,8R,9R,10R,13R,14R,17S)-3-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-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-5-(2-methylprop-1-enyl)oxolan-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 766.45 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 766.45 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1430.0 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 767.0 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 19.0 |
| Iupac Name | (3S,5S)-3-[(3S,5R,8R,9R,10R,13R,14R,17S)-3-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-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-5-(2-methylprop-1-enyl)oxolan-2-one |
| Total Atom Stereocenter Count | 19.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -6.835889200000004 |
| Inchi | InChI=1S/C41H66O13/c1-20(2)16-21-17-41(49,36(48)51-21)23-10-14-39(6)22(23)8-9-27-38(5)13-12-28(37(3,4)26(38)11-15-40(27,39)7)53-35-32(47)33(30(45)25(18-42)52-35)54-34-31(46)29(44)24(43)19-50-34/h16,21-35,42-47,49H,8-15,17-19H2,1-7H3/t21-,22-,23+,24-,25-,26+,27-,28+,29+,30-,31-,32-,33+,34+,35+,38+,39-,40-,41+/m1/s1 |
| Smiles | CC(=C[C@@H]1C[C@@](C(=O)O1)([C@H]2CC[C@@]3([C@@H]2CC[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]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O)C)C)C)O)C |
| Xlogp | 4.3 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C41H66O13 |
- 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