(2S,3R,4S,5S,6R)-2-[4-[(3S,3aR,6S,6aR)-6-[4-[(1S,2R)-1,3-dihydroxy-1-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-2-yl]oxy-3,5-dimethoxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 21636184
Connections displayed (default: 10).
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| Topological Polar Surface Area | 304.0 |
|---|---|
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 64.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1410.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 16.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[4-[(3S,3aR,6S,6aR)-6-[4-[(1S,2R)-1,3-dihydroxy-1-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-2-yl]oxy-3,5-dimethoxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | -1.2 |
| Is Pains | False |
| Molecular Formula | C43H56O21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XOXRTCMCSAMREC-QDPQJFTCSA-N |
| Fcsp3 | 0.5813953488372093 |
| Rotatable Bond Count | 17.0 |
| Compound Name | (2S,3R,4S,5S,6R)-2-[4-[(3S,3aR,6S,6aR)-6-[4-[(1S,2R)-1,3-dihydroxy-1-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-2-yl]oxy-3,5-dimethoxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 908.331 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 908.331 |
| Hydrogen Bond Acceptor Count | 21.0 |
| Molecular Weight | 908.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.811605000000002 |
| Inchi | InChI=1S/C43H56O21/c1-54-25-9-18(5-7-23(25)61-42-37(52)35(50)33(48)30(14-45)63-42)32(47)29(13-44)60-41-27(56-3)11-20(12-28(41)57-4)40-22-17-58-39(21(22)16-59-40)19-6-8-24(26(10-19)55-2)62-43-38(53)36(51)34(49)31(15-46)64-43/h5-12,21-22,29-40,42-53H,13-17H2,1-4H3/t21-,22-,29+,30+,31+,32-,33+,34+,35-,36-,37+,38+,39+,40+,42+,43+/m0/s1 |
| Smiles | COC1=CC(=CC(=C1O[C@H](CO)[C@H](C2=CC(=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC)O)OC)[C@@H]4[C@H]5CO[C@@H]([C@H]5CO4)C6=CC(=C(C=C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)OC |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eucommia Ulmoides (Plant) Rel Props:Source_db:cmaup_ingredients