(1S,4S,5S,11S,12S,19S)-4-(3,5-dihydroxyphenyl)-5,11,19-tris(4-hydroxyphenyl)-8,16-bis[[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-6-oxapentacyclo[10.7.0.02,10.03,7.013,18]nonadeca-2(10),3(7),8,13,15,17-hexaene-9,15,17-triol
PubChem CID: 163039960
Connections displayed (default: 10).
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| Topological Polar Surface Area | 370.0 |
|---|---|
| Hydrogen Bond Donor Count | 16.0 |
| Heavy Atom Count | 75.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1870.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 16.0 |
| Iupac Name | (1S,4S,5S,11S,12S,19S)-4-(3,5-dihydroxyphenyl)-5,11,19-tris(4-hydroxyphenyl)-8,16-bis[[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-6-oxapentacyclo[10.7.0.02,10.03,7.013,18]nonadeca-2(10),3(7),8,13,15,17-hexaene-9,15,17-triol |
| Prediction Hob | 0.0 |
| Xlogp | 2.5 |
| Molecular Formula | C54H52O21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PUTLTNNNCKZPIS-BAYWTTQQSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -3.16 |
| Rotatable Bond Count | 10.0 |
| Logd | 0.896 |
| Compound Name | (1S,4S,5S,11S,12S,19S)-4-(3,5-dihydroxyphenyl)-5,11,19-tris(4-hydroxyphenyl)-8,16-bis[[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-6-oxapentacyclo[10.7.0.02,10.03,7.013,18]nonadeca-2(10),3(7),8,13,15,17-hexaene-9,15,17-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1036.3 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1036.3 |
| Hydrogen Bond Acceptor Count | 21.0 |
| Molecular Weight | 1037.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.558431800000005 |
| Inchi | InChI=1S/C54H52O21/c55-17-30-41(63)45(67)47(69)53(71-30)74-50-29(62)16-28-35-32(19-1-7-23(57)8-2-19)39-38(37(35)33(36(28)43(50)65)20-3-9-24(58)10-4-20)40-34(22-13-26(60)15-27(61)14-22)49(21-5-11-25(59)12-6-21)73-51(40)52(44(39)66)75-54-48(70)46(68)42(64)31(18-56)72-54/h1-16,30-35,37,41-42,45-49,53-70H,17-18H2/t30-,31-,32+,33-,34-,35+,37+,41-,42-,45+,46+,47-,48-,49+,53+,54+/m0/s1 |
| Smiles | C1=CC(=CC=C1[C@@H]2[C@@H]3[C@@H]([C@H](C4=C(C(=C(C=C34)O)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=C2C(=C(C8=C7[C@@H]([C@H](O8)C9=CC=C(C=C9)O)C1=CC(=CC(=C1)O)O)O[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)CO)O)O)O)O)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