Lespecyrtin E1
PubChem CID: 25195062
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| Compound Synonyms | Lespecyrtin E1, (1R,14R)-7,7,20,20-tetramethyl-8,12,19,25-tetraoxahexacyclo(12.11.0.02,11.04,9.015,24.018,23)pentacosa-2(11),3,5,9,15(24),16,18(23),21-octaene, (1R,14R)-7,7,20,20-tetramethyl-8,12,19,25-tetraoxahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosa-2(11),3,5,9,15(24),16,18(23),21-octaene, CHEMBL557088, 1103684-06-5 |
|---|---|
| Topological Polar Surface Area | 36.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 724.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1R,14R)-7,7,20,20-tetramethyl-8,12,19,25-tetraoxahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosa-2(11),3,5,9,15(24),16,18(23),21-octaene |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 4.8 |
| Is Pains | False |
| Molecular Formula | C25H24O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HBPLJHDJTBJXTA-MBSDFSHPSA-N |
| Fcsp3 | 0.36 |
| Rotatable Bond Count | 0.0 |
| Compound Name | Lespecyrtin E1 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 388.167 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 388.167 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 388.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.603877496551724 |
| Inchi | InChI=1S/C25H24O4/c1-24(2)9-7-14-11-17-21(12-20(14)29-24)26-13-18-15-5-6-19-16(22(15)27-23(17)18)8-10-25(3,4)28-19/h5-12,18,23H,13H2,1-4H3/t18-,23-/m0/s1 |
| Smiles | CC1(C=CC2=CC3=C(C=C2O1)OC[C@@H]4[C@H]3OC5=C4C=CC6=C5C=CC(O6)(C)C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lespedeza Cyrtobotrya (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Teucrium Betonicum (Plant) Rel Props:Source_db:cmaup_ingredients