3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(2R,4R,5S)-5-[(2S,4R,5S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-12,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
PubChem CID: 71316106
Connections displayed (default: 10).
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| Topological Polar Surface Area | 164.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1200.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | 3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(2R,4R,5S)-5-[(2S,4R,5S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-12,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one |
| Prediction Hob | 0.0 |
| Xlogp | 1.2 |
| Molecular Formula | C35H54O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NTSBMKIZRSBFTA-ZAUSNHKQSA-N |
| Fcsp3 | 0.9142857142857144 |
| Logs | -4.494 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.564 |
| Compound Name | 3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(2R,4R,5S)-5-[(2S,4R,5S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-12,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 650.367 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 650.367 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 650.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 17.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.326197200000003 |
| Inchi | InChI=1S/C35H54O11/c1-17-31(40)25(36)14-30(43-17)46-32-18(2)44-29(15-26(32)37)45-21-7-9-33(3)20(12-21)5-6-23-24(33)13-27(38)34(4)22(8-10-35(23,34)41)19-11-28(39)42-16-19/h11,17-18,20-27,29-32,36-38,40-41H,5-10,12-16H2,1-4H3/t17?,18?,20-,21+,22-,23-,24+,25-,26-,27-,29+,30+,31-,32-,33+,34+,35+/m1/s1 |
| Smiles | CC1[C@H]([C@@H](C[C@@H](O1)O[C@H]2[C@@H](C[C@@H](OC2C)O[C@H]3CC[C@]4([C@@H](C3)CC[C@@H]5[C@@H]4C[C@H]([C@]6([C@@]5(CC[C@@H]6C7=CC(=O)OC7)O)C)O)C)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Digitalis Lanata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Digitalis Purpurea (Plant) Rel Props:Source_db:cmaup_ingredients