1-[(3S,8R,9S,10R,13S,14S)-3-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methoxyethanone
PubChem CID: 10865670
Connections displayed (default: 10).
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| Topological Polar Surface Area | 244.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 56.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1480.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 21.0 |
| Iupac Name | 1-[(3S,8R,9S,10R,13S,14S)-3-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methoxyethanone |
| Prediction Hob | 0.0 |
| Xlogp | -0.5 |
| Molecular Formula | C40H62O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VDNGQXUEDLDBAA-SWFCRFJGSA-N |
| Fcsp3 | 0.875 |
| Logs | -3.824 |
| Rotatable Bond Count | 10.0 |
| Logd | 1.449 |
| Compound Name | 1-[(3S,8R,9S,10R,13S,14S)-3-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methoxyethanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 798.404 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 798.404 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 798.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 21.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.799403999999999 |
| Inchi | InChI=1S/C40H62O16/c1-17-27(43)29(45)31(47)36(51-17)55-34-26(15-41)54-38(35(33(34)49)56-37-32(48)30(46)28(44)18(2)52-37)53-20-10-12-39(3)19(14-20)6-7-21-22-8-9-24(25(42)16-50-5)40(22,4)13-11-23(21)39/h6,9,17-18,20-23,26-38,41,43-49H,7-8,10-16H2,1-5H3/t17-,18-,20-,21-,22-,23-,26+,27-,28-,29+,30+,31+,32+,33-,34+,35+,36-,37-,38+,39-,40-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O)O[C@H]4CC[C@@]5([C@H]6CC[C@]7([C@H]([C@@H]6CC=C5C4)CC=C7C(=O)COC)C)C)CO)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lepidium Campestre (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Phragmites Australis (Plant) Rel Props:Source_db:cmaup_ingredients