Lespecyrtin H4
PubChem CID: 45273189
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| Compound Synonyms | Lespecyrtin H4, (6bR,10aS)-8-(2-(2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl)-5-hydroxy-7,7-dimethylfuro(2,3-f)chromene-3-carbonyl)-3,9-dihydroxy-2,10-bis(3-methylbut-2-enyl)-6b,10a-dihydro-(1)benzofuro(3,2-c)chromen-6-one, (6bR,10aS)-8-[2-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5-hydroxy-7,7-dimethylfuro[2,3-f]chromene-3-carbonyl]-3,9-dihydroxy-2,10-bis(3-methylbut-2-enyl)-6b,10a-dihydro-[1]benzofuro[3,2-c]chromen-6-one, CHEMBL538959, 1103684-23-6 |
|---|---|
| Topological Polar Surface Area | 176.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 61.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1970.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (6bR,10aS)-8-[2-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5-hydroxy-7,7-dimethylfuro[2,3-f]chromene-3-carbonyl]-3,9-dihydroxy-2,10-bis(3-methylbut-2-enyl)-6b,10a-dihydro-[1]benzofuro[3,2-c]chromen-6-one |
| Prediction Hob | 0.0 |
| Xlogp | 10.5 |
| Molecular Formula | C50H48O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SFSWWKXZIPWQFP-ULPWYVLESA-N |
| Fcsp3 | 0.28 |
| Logs | -6.313 |
| Rotatable Bond Count | 9.0 |
| Logd | 6.666 |
| Compound Name | Lespecyrtin H4 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 824.32 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 824.32 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 824.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -11.014201288524593 |
| Inchi | InChI=1S/C50H48O11/c1-23(2)9-12-26-17-30(37(53)21-35(26)51)47-40(33-20-38(54)46-29(45(33)60-47)15-16-50(7,8)61-46)43(56)34-19-32-41-48(59-44(32)28(42(34)55)14-11-25(5)6)31-18-27(13-10-24(3)4)36(52)22-39(31)58-49(41)57/h9-11,15-22,32,44,51-55H,12-14H2,1-8H3/t32-,44-/m1/s1 |
| Smiles | CC(=CCC1=CC(=C(C=C1O)O)C2=C(C3=CC(=C4C(=C3O2)C=CC(O4)(C)C)O)C(=O)C5=C[C@H]6[C@@H](C(=C5O)CC=C(C)C)OC7=C6C(=O)OC8=C7C=C(C(=C8)O)CC=C(C)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lespedeza Cyrtobotrya (Plant) Rel Props:Source_db:cmaup_ingredients