(2S,3R,4S,5S,6R)-2-[(11,17-dihydroxy-3,4-dimethoxy-5-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaenyl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 11968788
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| Compound Synonyms | NCGC00385775-01 |
|---|---|
| Topological Polar Surface Area | 158.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 696.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[(11,17-dihydroxy-3,4-dimethoxy-5-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaenyl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 2.3 |
| Molecular Formula | C27H36O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NPSYWDNXSMBWKP-RODRUXPLSA-N |
| Fcsp3 | 0.5555555555555556 |
| Logs | -3.864 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.98 |
| Compound Name | (2S,3R,4S,5S,6R)-2-[(11,17-dihydroxy-3,4-dimethoxy-5-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaenyl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 520.231 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 520.231 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 520.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.407665000000001 |
| Inchi | InChI=1S/C27H36O10/c1-34-25-18-12-15(5-3-4-6-16(29)9-7-14-8-10-19(30)17(18)11-14)24(26(25)35-2)37-27-23(33)22(32)21(31)20(13-28)36-27/h8,10-12,16,20-23,27-33H,3-7,9,13H2,1-2H3/t16?,20-,21-,22+,23-,27+/m1/s1 |
| Smiles | COC1=C2C=C(CCCCC(CCC3=CC2=C(C=C3)O)O)C(=C1OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Morella Rubra (Plant) Rel Props:Source_db:cmaup_ingredients