(2R,3R,4S,5R)-2-[[(2R,3R,4R,5R,6R)-6-[[(3R,5R,8S,9S,10R,12S,13S,14R,17S)-17-[(2R,4S,5S)-4,5-dihydroxy-2,6,6-trimethyloxan-2-yl]-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-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol
PubChem CID: 163029827
Connections displayed (default: 10).
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| Topological Polar Surface Area | 287.0 |
|---|---|
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 64.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1650.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 25.0 |
| Iupac Name | (2R,3R,4S,5R)-2-[[(2R,3R,4R,5R,6R)-6-[[(3R,5R,8S,9S,10R,12S,13S,14R,17S)-17-[(2R,4S,5S)-4,5-dihydroxy-2,6,6-trimethyloxan-2-yl]-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-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -0.3 |
| Molecular Formula | C46H78O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MHJGIILTHJAIRY-MFGZSBRYSA-N |
| Fcsp3 | 1.0 |
| Logs | -3.168 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.575 |
| Compound Name | (2R,3R,4S,5R)-2-[[(2R,3R,4R,5R,6R)-6-[[(3R,5R,8S,9S,10R,12S,13S,14R,17S)-17-[(2R,4S,5S)-4,5-dihydroxy-2,6,6-trimethyloxan-2-yl]-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-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 918.519 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 918.519 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 919.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 25.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.8403944000000045 |
| Inchi | InChI=1S/C46H78O18/c1-41(2)26-10-14-44(6)27(15-21(47)29-20(9-13-45(29,44)7)46(8)16-22(48)37(57)42(3,4)64-46)43(26,5)12-11-28(41)62-40-36(63-39-35(56)31(52)24(50)18-59-39)33(54)32(53)25(61-40)19-60-38-34(55)30(51)23(49)17-58-38/h20-40,47-57H,9-19H2,1-8H3/t20-,21-,22-,23+,24-,25+,26-,27-,28+,29+,30-,31-,32-,33+,34+,35+,36+,37-,38+,39-,40-,43-,44-,45+,46+/m0/s1 |
| Smiles | C[C@]12CC[C@H](C([C@@H]1CC[C@]3([C@H]2C[C@@H]([C@@H]4[C@]3(CC[C@@H]4[C@]5(C[C@@H]([C@@H](C(O5)(C)C)O)O)C)C)O)C)(C)C)O[C@H]6[C@@H]([C@@H]([C@H]([C@H](O6)CO[C@@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@H](CO8)O)O)O |
| Nring | 8.0 |
| 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