(3R,5R)-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: 71467396
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 205.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 54.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1430.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 19.0 |
| Iupac Name | (3R,5R)-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 | 0.0 |
| Xlogp | 4.3 |
| Molecular Formula | C41H66O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CGCPPCPITJLMAS-NIIPZHRFSA-N |
| Fcsp3 | 0.926829268292683 |
| Logs | -3.893 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.861 |
| Compound Name | (3R,5R)-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 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 767.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 19.0 |
| Total Bond Stereocenter Count | 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+/m0/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 |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 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