Emoroidocarpan
PubChem CID: 46939886
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| Compound Synonyms | EMOROIDOCARPAN, (1R,6R,13R)-6-prop-1-en-2-yl-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-hexaene, (1R,6R,13R)-6-prop-1-en-2-yl-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-hexaene, CHEMBL1224761, 169397-86-8 |
|---|---|
| Topological Polar Surface Area | 46.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 593.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,6R,13R)-6-prop-1-en-2-yl-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-hexaene |
| Prediction Hob | 1.0 |
| Xlogp | 4.1 |
| Molecular Formula | C21H18O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JDLWWTGCAJYSSZ-ZSDSOXJFSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -7.28 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.722 |
| Compound Name | Emoroidocarpan |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 350.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 350.115 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 350.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.977932461538462 |
| Inchi | InChI=1S/C21H18O5/c1-10(2)15-4-11-3-13-17(6-16(11)25-15)22-8-14-12-5-19-20(24-9-23-19)7-18(12)26-21(13)14/h3,5-7,14-15,21H,1,4,8-9H2,2H3/t14-,15+,21-/m0/s1 |
| Smiles | CC(=C)[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