(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9S,10R,12R,13R,14R,17S)-3,12-dihydroxy-4,4,5,8,10,14-hexamethyl-17-[(2Z)-6-methylhepta-2,5-dien-2-yl]-1,2,3,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
PubChem CID: 163001379
Connections displayed (default: 10).
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| Topological Polar Surface Area | 199.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 55.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1450.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 20.0 |
| Iupac Name | (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9S,10R,12R,13R,14R,17S)-3,12-dihydroxy-4,4,5,8,10,14-hexamethyl-17-[(2Z)-6-methylhepta-2,5-dien-2-yl]-1,2,3,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 4.9 |
| Molecular Formula | C43H72O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LDWYLENMYNXSBM-WGLYOUNZSA-N |
| Fcsp3 | 0.9069767441860463 |
| Logs | -4.202 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.871 |
| Compound Name | (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9S,10R,12R,13R,14R,17S)-3,12-dihydroxy-4,4,5,8,10,14-hexamethyl-17-[(2Z)-6-methylhepta-2,5-dien-2-yl]-1,2,3,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 780.502 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 780.502 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 781.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 20.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.254029400000004 |
| Inchi | InChI=1S/C43H72O12/c1-21(2)12-11-13-22(3)24-14-16-41(8)30(24)25(45)18-27-40(7)17-15-28(46)39(5,6)43(40,10)29(19-42(27,41)9)54-38-36(34(50)32(48)26(20-44)53-38)55-37-35(51)33(49)31(47)23(4)52-37/h12-13,23-38,44-51H,11,14-20H2,1-10H3/b22-13-/t23-,24+,25+,26+,27+,28-,29-,30-,31-,32+,33+,34-,35+,36+,37-,38-,40+,41+,42+,43-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3C[C@@]4([C@H](C[C@H]([C@H]5[C@]4(CC[C@@H]5/C(=C\CC=C(C)C)/C)C)O)[C@@]6([C@@]3(C([C@H](CC6)O)(C)C)C)C)C)CO)O)O)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alstonia Muelleriana (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Artemisia Cina (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Coreopsis Nodosa (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Dacrydium Cupressinum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Glycine Tomentella (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Haematococcus Lacustris (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Nicotiana Undulata (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Panax Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Panax Schinseng (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Passiflora Incarnata (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Senecio Paludaffinis (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Trigonella Grandiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Tripolium Pannonicum (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Uvaria Calamistrata (Plant) Rel Props:Source_db:cmaup_ingredients