Lespecyrtin E4
PubChem CID: 25208756
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| Compound Synonyms | Lespecyrtin E4, (1R,14R)-7,7,19,19-tetramethyl-23-(3-methylbut-2-enyl)-8,12,20,25-tetraoxahexacyclo(12.11.0.02,11.04,9.015,24.016,21)pentacosa-2(11),3,5,9,15,17,21,23-octaen-22-ol, (1R,14R)-7,7,19,19-tetramethyl-23-(3-methylbut-2-enyl)-8,12,20,25-tetraoxahexacyclo[12.11.0.02,11.04,9.015,24.016,21]pentacosa-2(11),3,5,9,15,17,21,23-octaen-22-ol, CHEMBL557492, 1103684-09-8 |
|---|---|
| Topological Polar Surface Area | 57.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 914.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1R,14R)-7,7,19,19-tetramethyl-23-(3-methylbut-2-enyl)-8,12,20,25-tetraoxahexacyclo[12.11.0.02,11.04,9.015,24.016,21]pentacosa-2(11),3,5,9,15,17,21,23-octaen-22-ol |
| Prediction Hob | 0.0 |
| Xlogp | 6.4 |
| Molecular Formula | C30H32O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MYOQMGSQVOTIII-LVXARBLLSA-N |
| Fcsp3 | 0.4 |
| Logs | -2.287 |
| Rotatable Bond Count | 2.0 |
| Logd | 5.679 |
| Compound Name | Lespecyrtin E4 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 472.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 472.225 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 472.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.930016485714288 |
| Inchi | InChI=1S/C30H32O5/c1-16(2)7-8-19-25(31)28-18(10-12-30(5,6)35-28)24-21-15-32-23-14-22-17(9-11-29(3,4)34-22)13-20(23)26(21)33-27(19)24/h7,9-14,21,26,31H,8,15H2,1-6H3/t21-,26-/m0/s1 |
| Smiles | CC(=CCC1=C2C(=C3C=CC(OC3=C1O)(C)C)[C@@H]4COC5=C([C@@H]4O2)C=C6C=CC(OC6=C5)(C)C)C |
| Nring | 6.0 |
| 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