(3R,5R)-3-hydroxy-3-[(3S,5R,8R,9R,10R,13R,14R,17S)-3-[(2S,3R,4S,5S)-5-hydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-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]-5-(2-methylprop-1-enyl)oxolan-2-one
PubChem CID: 102052094
Connections displayed (default: 10).
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| Topological Polar Surface Area | 244.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 62.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1670.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 23.0 |
| Iupac Name | (3R,5R)-3-hydroxy-3-[(3S,5R,8R,9R,10R,13R,14R,17S)-3-[(2S,3R,4S,5S)-5-hydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-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]-5-(2-methylprop-1-enyl)oxolan-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 3.3 |
| Molecular Formula | C46H74O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QQZPCWCERZJGPZ-HAEOUJFESA-N |
| Fcsp3 | 0.9347826086956522 |
| Logs | -4.089 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.922 |
| Compound Name | (3R,5R)-3-hydroxy-3-[(3S,5R,8R,9R,10R,13R,14R,17S)-3-[(2S,3R,4S,5S)-5-hydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-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]-5-(2-methylprop-1-enyl)oxolan-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 882.498 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 882.498 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 883.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 23.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.847208400000005 |
| Inchi | InChI=1S/C46H74O16/c1-21(2)17-23-18-46(55,41(54)59-23)25-11-15-44(7)24(25)9-10-29-43(6)14-13-30(42(4,5)28(43)12-16-45(29,44)8)60-40-37(62-39-35(53)33(51)31(49)22(3)58-39)36(27(48)20-57-40)61-38-34(52)32(50)26(47)19-56-38/h17,22-40,47-53,55H,9-16,18-20H2,1-8H3/t22-,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@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@@]4([C@H]5CC[C@@H]6[C@H](CC[C@]6([C@@]5(CC[C@H]4C3(C)C)C)C)[C@@]7(C[C@@H](OC7=O)C=C(C)C)O)C)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)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