(2'R)-4'-Hydroxyemoroidocarpan
PubChem CID: 46939793
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| Compound Synonyms | (2'R)-4'-Hydroxyemoroidocarpan, 2-((1R,6R,13R)-7,11,17,19,23-pentaoxahexacyclo(11.10.0.02,10.04,8.014,22.016,20)tricosa-2(10),3,8,14,16(20),21-hexaen-6-yl)prop-2-en-1-ol, 2-[(1R,6R,13R)-7,11,17,19,23-pentaoxahexacyclo[11.10.0.02,10.04,8.014,22.016,20]tricosa-2(10),3,8,14,16(20),21-hexaen-6-yl]prop-2-en-1-ol, CHEMBL1224756 |
|---|---|
| Topological Polar Surface Area | 66.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 609.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 2-[(1R,6R,13R)-7,11,17,19,23-pentaoxahexacyclo[11.10.0.02,10.04,8.014,22.016,20]tricosa-2(10),3,8,14,16(20),21-hexaen-6-yl]prop-2-en-1-ol |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C21H18O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KSESTLPJESZHFG-ZSDSOXJFSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -6.057 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.153 |
| Compound Name | (2'R)-4'-Hydroxyemoroidocarpan |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 366.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 366.11 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 366.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.21097668888889 |
| Inchi | InChI=1S/C21H18O6/c1-10(7-22)15-3-11-2-13-17(5-16(11)26-15)23-8-14-12-4-19-20(25-9-24-19)6-18(12)27-21(13)14/h2,4-6,14-15,21-22H,1,3,7-9H2/t14-,15+,21-/m0/s1 |
| Smiles | C=C(CO)[C@H]1CC2=CC3=C(C=C2O1)OC[C@@H]4[C@H]3OC5=CC6=C(C=C45)OCO6 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pongamiopsis Pervilleana (Plant) Rel Props:Source_db:cmaup_ingredients