4-[[(1R,9S,17R)-1-[(E)-2-(4-hydroxyphenyl)ethenyl]-5,13-dimethoxy-8,16-dioxatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-17-yl]methyl]phenol
PubChem CID: 155559797
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| Compound Synonyms | CHEMBL4564387 |
|---|---|
| Topological Polar Surface Area | 77.4 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 802.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 4-[[(1R,9S,17R)-1-[(E)-2-(4-hydroxyphenyl)ethenyl]-5,13-dimethoxy-8,16-dioxatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-17-yl]methyl]phenol |
| Prediction Hob | 0.0 |
| Xlogp | 6.3 |
| Molecular Formula | C32H28O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HCVZWIDDQGDAAA-MKVGAFNPSA-N |
| Fcsp3 | 0.1875 |
| Logs | -4.414 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.297 |
| Compound Name | 4-[[(1R,9S,17R)-1-[(E)-2-(4-hydroxyphenyl)ethenyl]-5,13-dimethoxy-8,16-dioxatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-17-yl]methyl]phenol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 508.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 508.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 508.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.0650024210526325 |
| Inchi | InChI=1S/C32H28O6/c1-35-24-11-13-26-29(18-24)38-32(16-15-20-3-7-22(33)8-4-20)27-14-12-25(36-2)19-30(27)37-31(26)28(32)17-21-5-9-23(34)10-6-21/h3-16,18-19,28,31,33-34H,17H2,1-2H3/b16-15+/t28-,31-,32+/m1/s1 |
| Smiles | COC1=CC2=C(C=C1)[C@@H]3[C@H]([C@@](O2)(C4=C(O3)C=C(C=C4)OC)/C=C/C5=CC=C(C=C5)O)CC6=CC=C(C=C6)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Caragana Jubata (Plant) Rel Props:Source_db:cmaup_ingredients