(2R,3R,10R,11R)-16-(3,5-dihydroxyphenyl)-3,11,15-tris(4-hydroxyphenyl)-14-oxapentacyclo[10.7.0.02,10.04,9.013,17]nonadeca-1(19),4(9),5,7,12,17-hexaene-5,7,18-triol
PubChem CID: 122184223
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL3600414 |
|---|---|
| Topological Polar Surface Area | 171.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1180.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2R,3R,10R,11R)-16-(3,5-dihydroxyphenyl)-3,11,15-tris(4-hydroxyphenyl)-14-oxapentacyclo[10.7.0.02,10.04,9.013,17]nonadeca-1(19),4(9),5,7,12,17-hexaene-5,7,18-triol |
| Prediction Hob | 0.0 |
| Xlogp | 6.8 |
| Molecular Formula | C42H32O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MKGFQHBCSSPJRH-SPPRLHLUSA-N |
| Fcsp3 | 0.1428571428571428 |
| Logs | -3.957 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.012 |
| Compound Name | (2R,3R,10R,11R)-16-(3,5-dihydroxyphenyl)-3,11,15-tris(4-hydroxyphenyl)-14-oxapentacyclo[10.7.0.02,10.04,9.013,17]nonadeca-1(19),4(9),5,7,12,17-hexaene-5,7,18-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 680.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 680.205 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 680.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.627948741176471 |
| Inchi | InChI=1S/C42H32O9/c43-23-7-1-19(2-8-23)33-36-29(16-28(48)17-31(36)49)37-34(20-3-9-24(44)10-4-20)39-30(38(33)37)18-32(50)40-35(22-13-26(46)15-27(47)14-22)41(51-42(39)40)21-5-11-25(45)12-6-21/h1-18,33-35,37-38,41,43-50H/t33-,34+,35?,37+,38+,41?/m1/s1 |
| Smiles | C1=CC(=CC=C1[C@H]2[C@H]3[C@H]([C@@H](C4=C5C(=C(C=C34)O)C(C(O5)C6=CC=C(C=C6)O)C7=CC(=CC(=C7)O)O)C8=CC=C(C=C8)O)C9=C2C(=CC(=C9)O)O)O |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sophora Alopecuroides (Plant) Rel Props:Source_db:cmaup_ingredients