[(3S,4S,6S)-6-[(3R,5R,8R,9R,10S,12R,13R,14S,17R)-3-[(2R,3S,4R,5S,6S)-4,5-dihydroxy-3-[(2S,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-6-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-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-17-yl]-3-hydroxy-2,2,6-trimethyloxan-4-yl] acetate
PubChem CID: 162997362
Connections displayed (default: 10).
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| Topological Polar Surface Area | 293.0 |
|---|---|
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 67.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1770.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 25.0 |
| Iupac Name | [(3S,4S,6S)-6-[(3R,5R,8R,9R,10S,12R,13R,14S,17R)-3-[(2R,3S,4R,5S,6S)-4,5-dihydroxy-3-[(2S,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-6-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-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-17-yl]-3-hydroxy-2,2,6-trimethyloxan-4-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 0.3 |
| Molecular Formula | C48H80O19 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NVLIQQQZUXCJRA-ZQFBWJGWSA-N |
| Fcsp3 | 0.9791666666666666 |
| Logs | -3.474 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.782 |
| Compound Name | [(3S,4S,6S)-6-[(3R,5R,8R,9R,10S,12R,13R,14S,17R)-3-[(2R,3S,4R,5S,6S)-4,5-dihydroxy-3-[(2S,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-6-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-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-17-yl]-3-hydroxy-2,2,6-trimethyloxan-4-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 960.529 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 960.529 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 961.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 25.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.3281238000000055 |
| Inchi | InChI=1S/C48H80O19/c1-21(49)63-26-17-48(9,67-44(4,5)39(26)59)22-10-14-47(8)31(22)23(50)16-29-45(6)13-12-30(43(2,3)28(45)11-15-46(29,47)7)65-42-38(66-41-37(58)33(54)25(52)19-61-41)35(56)34(55)27(64-42)20-62-40-36(57)32(53)24(51)18-60-40/h22-42,50-59H,10-20H2,1-9H3/t22-,23-,24+,25-,26+,27+,28+,29-,30-,31+,32-,33+,34-,35-,36+,37+,38+,39+,40-,41+,42+,45-,46-,47+,48+/m1/s1 |
| Smiles | CC(=O)O[C@H]1C[C@@](OC([C@H]1O)(C)C)(C)[C@@H]2CC[C@]3([C@@H]2[C@@H](C[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[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)C)C)O)C |
| 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