3-[(1R,3R,5R,8R,10S,13R,14S)-3-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,14-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: 6325169
Connections displayed (default: 10).
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| Topological Polar Surface Area | 225.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 49.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1280.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 17.0 |
| Iupac Name | 3-[(1R,3R,5R,8R,10S,13R,14S)-3-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,14-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 | -0.5 |
| Molecular Formula | C35H54O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DPHZHOXPZJMWTP-FDUKOEPGSA-N |
| Fcsp3 | 0.9142857142857144 |
| Logs | -2.99 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.955 |
| Compound Name | 3-[(1R,3R,5R,8R,10S,13R,14S)-3-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,14-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 | 698.351 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 698.351 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 698.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 19.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.480478600000004 |
| Inchi | InChI=1S/C35H54O14/c1-15-25(39)28(42)30(49-31-29(43)27(41)26(40)22(13-36)48-31)32(46-15)47-18-11-17-4-5-21-20(34(17,3)23(37)12-18)6-8-33(2)19(7-9-35(21,33)44)16-10-24(38)45-14-16/h10,15,17-23,25-32,36-37,39-44H,4-9,11-14H2,1-3H3/t15-,17+,18+,19?,20?,21+,22+,23+,25+,26+,27-,28+,29+,30+,31-,32-,33+,34-,35-/m0/s1 |
| Smiles | C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2C[C@H]3CC[C@@H]4C([C@]3([C@@H](C2)O)C)CC[C@]5([C@@]4(CCC5C6=CC(=O)OC6)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eucalyptus Globulus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Euonymus Alatus (Plant) Rel Props:Source_db:cmaup_ingredients