(2R,3S,4R,5R,6S)-2-[[(2R,3R,10S,11S,18S,19S)-15,23-dihydroxy-3,11,19-tris(4-hydroxyphenyl)-4,12,20-trioxaheptacyclo[16.6.1.12,5.110,13.021,25.09,27.017,26]heptacosa-1(25),5,7,9(27),13,15,17(26),21,23-nonaen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 163001995
Connections displayed (default: 10).
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| Topological Polar Surface Area | 228.0 |
|---|---|
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 62.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1530.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (2R,3S,4R,5R,6S)-2-[[(2R,3R,10S,11S,18S,19S)-15,23-dihydroxy-3,11,19-tris(4-hydroxyphenyl)-4,12,20-trioxaheptacyclo[16.6.1.12,5.110,13.021,25.09,27.017,26]heptacosa-1(25),5,7,9(27),13,15,17(26),21,23-nonaen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 5.0 |
| Molecular Formula | C48H40O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VIVONGHCNYVJQJ-KVBJREMISA-N |
| Fcsp3 | 0.25 |
| Logs | -4.707 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.325 |
| Compound Name | (2R,3S,4R,5R,6S)-2-[[(2R,3R,10S,11S,18S,19S)-15,23-dihydroxy-3,11,19-tris(4-hydroxyphenyl)-4,12,20-trioxaheptacyclo[16.6.1.12,5.110,13.021,25.09,27.017,26]heptacosa-1(25),5,7,9(27),13,15,17(26),21,23-nonaen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 840.242 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 840.242 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 840.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.255748219354842 |
| Inchi | InChI=1S/C48H40O14/c49-19-35-42(55)43(56)44(57)48(62-35)58-28-17-31-38-34(18-28)61-46(21-3-9-24(51)10-4-21)40(38)29-13-26(53)15-32-36(29)39(45(59-32)20-1-7-23(50)8-2-20)30-14-27(54)16-33-37(30)41(31)47(60-33)22-5-11-25(52)12-6-22/h1-18,35,39-57H,19H2/t35-,39-,40+,41-,42-,43+,44-,45+,46-,47+,48-/m0/s1 |
| Smiles | C1=CC(=CC=C1[C@@H]2[C@H]3C4=C5[C@@H]([C@H](OC5=CC(=C4)O)C6=CC=C(C=C6)O)C7=C8[C@H]([C@@H](OC8=CC(=C7)O[C@@H]9[C@H]([C@@H]([C@H]([C@@H](O9)CO)O)O)O)C1=CC=C(C=C1)O)C1=C3C(=CC(=C1)O)O2)O |
| Nring | 11.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alnus Glutinosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ilex Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients