3-[(3S,5S,8R,9S,10R,13R,14S,17R)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,14-dihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
PubChem CID: 162995039
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 | 1300.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 18.0 |
| Iupac Name | 3-[(3S,5S,8R,9S,10R,13R,14S,17R)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,14-dihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one |
| Prediction Hob | 0.0 |
| Xlogp | -1.5 |
| Molecular Formula | C35H54O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GRCYPVCUUUYXBK-UWDRNDSISA-N |
| Fcsp3 | 0.9142857142857144 |
| Logs | -3.158 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.555 |
| Compound Name | 3-[(3S,5S,8R,9S,10R,13R,14S,17R)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,14-dihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[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 | 18.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.806378600000004 |
| Inchi | InChI=1S/C35H54O14/c1-16-29(49-31-27(41)25(39)24(38)22(14-36)48-31)26(40)28(42)30(46-16)47-18-4-8-32(2)20-5-9-33(3)19(17-12-23(37)45-15-17)7-11-35(33,44)21(20)6-10-34(32,43)13-18/h12,16,18-22,24-31,36,38-44H,4-11,13-15H2,1-3H3/t16-,18-,19+,20-,21+,22+,24+,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]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cephalanthus Occidentalis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Culcitium Canescens (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Symphytum Caucasicum (Plant) Rel Props:Source_db:cmaup_ingredients