(2R,3R,4R,5R,6S)-2-[[(1S,2S,4S,6R,7S,8R,9S,12S,13R,14R,16R)-6-methoxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-14-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-6-methyloxane-3,4,5-triol
PubChem CID: 21630159
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 276.0 |
|---|---|
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 64.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1640.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 27.0 |
| Iupac Name | (2R,3R,4R,5R,6S)-2-[[(1S,2S,4S,6R,7S,8R,9S,12S,13R,14R,16R)-6-methoxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-14-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-6-methyloxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 0.5 |
| Molecular Formula | C46H76O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DREADZZMWCBWPA-NGGLJIRASA-N |
| Fcsp3 | 0.9565217391304348 |
| Logs | -3.382 |
| Rotatable Bond Count | 12.0 |
| Logd | 2.216 |
| Compound Name | (2R,3R,4R,5R,6S)-2-[[(1S,2S,4S,6R,7S,8R,9S,12S,13R,14R,16R)-6-methoxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-14-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-6-methyloxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 916.503 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 916.503 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 917.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 27.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.017495200000004 |
| Inchi | InChI=1S/C46H76O18/c1-19(18-58-41-38(54)37(53)34(50)29(17-47)62-41)10-13-46(57-7)20(2)31-28(64-46)16-27-25-9-8-23-14-24(61-42-39(55)35(51)32(48)21(3)59-42)15-30(45(23,6)26(25)11-12-44(27,31)5)63-43-40(56)36(52)33(49)22(4)60-43/h8,19-22,24-43,47-56H,9-18H2,1-7H3/t19-,20-,21-,22+,24+,25+,26-,27-,28-,29+,30+,31-,32-,33-,34+,35+,36-,37-,38+,39+,40+,41+,42-,43-,44-,45-,46+/m0/s1 |
| Smiles | C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4([C@@H](C[C@@H](C5)O[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)O)O)O)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)C)O)O)O)C)C)O[C@@]1(CC[C@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)OC |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Coriaria Nepalensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Rhodiola Rosea (Plant) Rel Props:Source_db:cmaup_ingredients