Lespecyrtin H2
PubChem CID: 45273188
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| Compound Synonyms | Lespecyrtin H2, (6bR,10aS)-8-(2-(2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl)-5,6-dihydroxy-7-(3-methylbut-2-enyl)-1-benzofuran-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]-5,6-dihydroxy-7-(3-methylbut-2-enyl)-1-benzofuran-3-carbonyl]-3,9-dihydroxy-2,10-bis(3-methylbut-2-enyl)-6b,10a-dihydro-[1]benzofuro[3,2-c]chromen-6-one, CHEMBL538958, 1103684-19-0 |
|---|---|
| Topological Polar Surface Area | 187.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 61.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1920.0 |
| 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]-5,6-dihydroxy-7-(3-methylbut-2-enyl)-1-benzofuran-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 | 11.2 |
| Molecular Formula | C50H50O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RXYKSFVXSAQWGF-XGLXXXPISA-N |
| Fcsp3 | 0.28 |
| Logs | -4.141 |
| Rotatable Bond Count | 11.0 |
| Logd | 2.911 |
| Compound Name | Lespecyrtin H2 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 826.335 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 826.335 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 826.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -11.297900488524592 |
| Inchi | InChI=1S/C50H50O11/c1-23(2)9-13-27-17-31(38(53)21-36(27)51)48-41(34-20-39(54)44(56)30(47(34)60-48)16-12-26(7)8)45(57)35-19-33-42-49(61-46(33)29(43(35)55)15-11-25(5)6)32-18-28(14-10-24(3)4)37(52)22-40(32)59-50(42)58/h9-12,17-22,33,46,51-56H,13-16H2,1-8H3/t33-,46-/m1/s1 |
| Smiles | CC(=CCC1=CC(=C(C=C1O)O)C2=C(C3=CC(=C(C(=C3O2)CC=C(C)C)O)O)C(=O)C4=C[C@H]5[C@@H](C(=C4O)CC=C(C)C)OC6=C5C(=O)OC7=C6C=C(C(=C7)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