(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[(1R)-1-[(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 162823208
Connections displayed (default: 10).
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| Topological Polar Surface Area | 258.0 |
|---|---|
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 54.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1320.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 22.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[(1R)-1-[(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -0.4 |
| Molecular Formula | C38H62O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YRTFCRUOMBADLE-FSYVICKASA-N |
| Fcsp3 | 0.9473684210526316 |
| Logs | -3.264 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.717 |
| Compound Name | (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[(1R)-1-[(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 774.404 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 774.404 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 774.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 22.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.823567600000003 |
| Inchi | InChI=1S/C38H62O16/c1-16(50-36-33(30(46)28(44)25(14-40)53-36)54-35-32(48)29(45)27(43)24(13-39)52-35)20-6-7-21-19-5-4-17-12-18(51-34-31(47)26(42)23(41)15-49-34)8-10-37(17,2)22(19)9-11-38(20,21)3/h4,16,18-36,39-48H,5-15H2,1-3H3/t16-,18+,19+,20-,21+,22+,23+,24-,25-,26+,27-,28-,29+,30+,31-,32-,33-,34+,35+,36-,37+,38-/m1/s1 |
| Smiles | C[C@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@H](CO5)O)O)O)C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)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 Asplenium Normale (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Brucea Javanica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Carpobrotus Edulis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Castanea Crenata (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Centrolobium Tomentosum (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Ceratophyllum Submersum (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Dracocephalum Kotschyi (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Lippia Carviodora (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Myrica Nana (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Psilostrophe Cooperi (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Sideritis Tragoriganum (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Solanum Jamaicense (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Trifolium Alexandrinum (Plant) Rel Props:Source_db:cmaup_ingredients