(2S,3R,4S,5S,6R)-2-[(2S)-6-methyl-2-[(2R,3R,5R,8R,9S,10R,12R,13R,14S,17S)-2,3,12-trihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-5-en-2-yl]oxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
PubChem CID: 163020794
Connections displayed (default: 10).
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| Topological Polar Surface Area | 219.0 |
|---|---|
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 54.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1360.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 20.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[(2S)-6-methyl-2-[(2R,3R,5R,8R,9S,10R,12R,13R,14S,17S)-2,3,12-trihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-5-en-2-yl]oxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 2.6 |
| Molecular Formula | C41H70O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NTAGUZJPWDAQFP-ROSRTFAZSA-N |
| Fcsp3 | 0.951219512195122 |
| Logs | -3.51 |
| Rotatable Bond Count | 9.0 |
| Logd | 0.895 |
| Compound Name | (2S,3R,4S,5S,6R)-2-[(2S)-6-methyl-2-[(2R,3R,5R,8R,9S,10R,12R,13R,14S,17S)-2,3,12-trihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-5-en-2-yl]oxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 770.482 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 770.482 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 771.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 20.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.632687600000003 |
| Inchi | InChI=1S/C41H70O13/c1-20(2)10-9-14-40(7,54-36-33(49)31(47)30(46)25(53-36)19-52-35-32(48)29(45)24(43)18-51-35)27-13-15-39(6)21-11-12-26-37(3,4)34(50)23(42)17-38(26,5)22(21)16-28(44)41(27,39)8/h10,21-36,42-50H,9,11-19H2,1-8H3/t21-,22+,23-,24-,25-,26+,27-,28-,29+,30-,31+,32-,33-,34+,35+,36+,38-,39+,40+,41+/m1/s1 |
| Smiles | CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@]1([C@@H](C[C@H]3[C@H]2CC[C@@H]4[C@@]3(C[C@H]([C@@H](C4(C)C)O)O)C)O)C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)O)O)O)C |
| Nring | 6.0 |
| 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