(2S,3S,10R,11R,18R,19R)-3,11,19-tris(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-20-oxahexacyclo[16.6.1.02,10.04,9.012,17.021,25]pentacosa-1(25),4,6,8,12(17),13,15,21,23-nonaene-5,7,13,15,23-pentol
PubChem CID: 162871942
Connections displayed (default: 10).
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| Topological Polar Surface Area | 261.0 |
|---|---|
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 62.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1520.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (2S,3S,10R,11R,18R,19R)-3,11,19-tris(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-20-oxahexacyclo[16.6.1.02,10.04,9.012,17.021,25]pentacosa-1(25),4,6,8,12(17),13,15,21,23-nonaene-5,7,13,15,23-pentol |
| Prediction Hob | 0.0 |
| Xlogp | 4.4 |
| Molecular Formula | C48H42O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BMSYJDJSHHZEPU-NYOXRJIESA-N |
| Fcsp3 | 0.25 |
| Logs | -4.368 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.545 |
| Compound Name | (2S,3S,10R,11R,18R,19R)-3,11,19-tris(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-20-oxahexacyclo[16.6.1.02,10.04,9.012,17.021,25]pentacosa-1(25),4,6,8,12(17),13,15,21,23-nonaene-5,7,13,15,23-pentol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 842.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 842.257 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 842.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.924747419354842 |
| Inchi | InChI=1S/C48H42O14/c49-18-33-43(57)45(59)46(60)48(62-33)42-31(56)17-29-39-34(19-1-7-22(50)8-2-19)36-27(13-25(53)15-30(36)55)41-37-28(38(39)35(40(29)44(42)58)20-3-9-23(51)10-4-20)14-26(54)16-32(37)61-47(41)21-5-11-24(52)12-6-21/h1-17,33-35,38-39,41,43,45-60H,18H2/t33-,34-,35-,38-,39+,41-,43-,45+,46-,47+,48+/m1/s1 |
| Smiles | C1=CC(=CC=C1[C@H]2[C@H]3[C@@H]([C@H](C4=C(C(=C(C=C34)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C6=CC=C(C=C6)O)C7=C8[C@H]([C@@H](OC8=CC(=C7)O)C9=CC=C(C=C9)O)C1=C2C(=CC(=C1)O)O)O |
| Nring | 10.0 |
| 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