3-[(5S,10R,13R,14S)-3-[6-[(4,6-dihydroxy-2-methyloxan-3-yl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,14-dihydroxy-10-(hydroxymethyl)-13-methyl-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: 44135562
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 | 4.0 |
| Iupac Name | 3-[(5S,10R,13R,14S)-3-[6-[(4,6-dihydroxy-2-methyloxan-3-yl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,14-dihydroxy-10-(hydroxymethyl)-13-methyl-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 | -1.8 |
| Molecular Formula | C35H54O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FWXUQGTVECLNCB-DYULEMNQSA-N |
| Fcsp3 | 0.9142857142857144 |
| Logs | -1.965 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.05 |
| Compound Name | 3-[(5S,10R,13R,14S)-3-[6-[(4,6-dihydroxy-2-methyloxan-3-yl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,14-dihydroxy-10-(hydroxymethyl)-13-methyl-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 | 17.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.582878600000005 |
| Inchi | InChI=1S/C35H54O14/c1-17-30(23(37)12-26(39)47-17)46-15-24-27(40)28(41)29(42)31(49-24)48-19-3-8-33(16-36)21-4-7-32(2)20(18-11-25(38)45-14-18)6-10-35(32,44)22(21)5-9-34(33,43)13-19/h11,17,19-24,26-31,36-37,39-44H,3-10,12-16H2,1-2H3/t17?,19?,20?,21?,22?,23?,24?,26?,27?,28?,29?,30?,31?,32-,33+,34+,35+/m1/s1 |
| Smiles | CC1C(C(CC(O1)O)O)OCC2C(C(C(C(O2)OC3CC[C@@]4(C5CC[C@@]6(C(CC[C@@]6(C5CC[C@@]4(C3)O)O)C7=CC(=O)OC7)C)CO)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Adonis Mongolica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Convallaria Keiskei (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Corchorus Capsularis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Erysimum Cheiranthoides (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Erysimum Diffusum (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Strophanthus Kombe (Plant) Rel Props:Source_db:cmaup_ingredients