(3S,8S,9R,10R,12R,13R,14R,17S)-17-[(1R)-1-hydroxyethyl]-3-[(2R,4S,5S,6R)-4-hydroxy-5-[(2S,4R,5R,6R)-5-[(2S,4R,5S,6R)-4-hydroxy-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene-8,12,14,17-tetrol
PubChem CID: 24865740
Connections displayed (default: 10).
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| Topological Polar Surface Area | 254.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 65.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1690.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 25.0 |
| Iupac Name | (3S,8S,9R,10R,12R,13R,14R,17S)-17-[(1R)-1-hydroxyethyl]-3-[(2R,4S,5S,6R)-4-hydroxy-5-[(2S,4R,5R,6R)-5-[(2S,4R,5S,6R)-4-hydroxy-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene-8,12,14,17-tetrol |
| Prediction Hob | 0.0 |
| Xlogp | 0.3 |
| Molecular Formula | C47H78O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZEWVAPFFMNCYFL-OMXCZTTESA-N |
| Fcsp3 | 0.9574468085106383 |
| Logs | -3.904 |
| Rotatable Bond Count | 11.0 |
| Logd | 1.174 |
| Compound Name | (3S,8S,9R,10R,12R,13R,14R,17S)-17-[(1R)-1-hydroxyethyl]-3-[(2R,4S,5S,6R)-4-hydroxy-5-[(2S,4R,5R,6R)-5-[(2S,4R,5S,6R)-4-hydroxy-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene-8,12,14,17-tetrol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 930.519 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 930.519 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 931.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 25.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.044462599999999 |
| Inchi | InChI=1S/C47H78O18/c1-22-39(52)31(56-8)19-37(58-22)63-41-24(3)60-36(18-30(41)50)65-42-25(4)61-38(20-32(42)57-9)64-40-23(2)59-35(17-29(40)49)62-28-11-12-43(6)27(16-28)10-13-46(54)33(43)21-34(51)44(7)45(53,26(5)48)14-15-47(44,46)55/h10,22-26,28-42,48-55H,11-21H2,1-9H3/t22-,23-,24-,25-,26-,28+,29+,30-,31-,32-,33-,34-,35+,36+,37+,38+,39-,40-,41-,42-,43+,44-,45-,46+,47-/m1/s1 |
| Smiles | C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@H]2O)O[C@@H]3[C@H](O[C@H](C[C@H]3OC)O[C@@H]4[C@H](O[C@H](C[C@@H]4O)O[C@H]5CC[C@@]6([C@H]7C[C@H]([C@@]8([C@@](CC[C@@]8([C@@]7(CC=C6C5)O)O)([C@@H](C)O)O)C)O)C)C)C)C)OC)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anemone Narcissiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Asclepias Curassavica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Hyperbaena Columbica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Viburnum Grandifolium (Plant) Rel Props:Source_db:cmaup_ingredients