4-[[2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylphenyl]methyl]-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol
PubChem CID: 162659880
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL4762439, BDBM50548384 |
|---|---|
| Topological Polar Surface Area | 80.9 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 4-[[2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylphenyl]methyl]-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol |
| Prediction Hob | 0.0 |
| Target Id | NPT472 |
| Xlogp | 13.0 |
| Molecular Formula | C43H60O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UMJIRNQSAUOZKO-HEZKMHOLSA-N |
| Fcsp3 | 0.5348837209302325 |
| Logs | -2.26 |
| Rotatable Bond Count | 14.0 |
| Logd | 5.907 |
| Compound Name | 4-[[2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylphenyl]methyl]-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 640.449 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 640.449 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 640.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -11.300319970212772 |
| Inchi | InChI=1S/C43H60O4/c1-9-11-13-15-30-23-38(44)40(36-21-28(7)17-19-32(36)26(3)4)42(46)34(30)25-35-31(16-14-12-10-2)24-39(45)41(43(35)47)37-22-29(8)18-20-33(37)27(5)6/h21-24,32-33,36-37,44-47H,3,5,9-20,25H2,1-2,4,6-8H3/t32-,33-,36+,37+/m0/s1 |
| Smiles | CCCCCC1=CC(=C(C(=C1CC2=C(C(=C(C=C2CCCCC)O)[C@@H]3C=C(CC[C@H]3C(=C)C)C)O)O)[C@@H]4C=C(CC[C@H]4C(=C)C)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cannabis Sativa (Plant) Rel Props:Source_db:cmaup_ingredients