Lespecyrtin H3
PubChem CID: 45272315
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| Compound Synonyms | Lespecyrtin H3, (6bR,10aS)-8-(5,6-dihydroxy-2-(7-hydroxy-2,2-dimethylchromen-6-yl)-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-[5,6-dihydroxy-2-(7-hydroxy-2,2-dimethylchromen-6-yl)-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, CHEMBL539455, 1103684-22-5 |
|---|---|
| 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-[5,6-dihydroxy-2-(7-hydroxy-2,2-dimethylchromen-6-yl)-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 | 10.5 |
| Molecular Formula | C50H48O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DCPBEEZLFDNADW-VTHZGGHBSA-N |
| Fcsp3 | 0.28 |
| Logs | -2.242 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.57 |
| Compound Name | Lespecyrtin H3 |
| 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)9-12-26-17-31-39(21-35(26)51)58-49(57)41-32-19-34(42(54)28(13-10-24(3)4)45(32)60-48(31)41)44(56)40-33-20-37(53)43(55)29(14-11-25(5)6)46(33)59-47(40)30-18-27-15-16-50(7,8)61-38(27)22-36(30)52/h9-11,15-22,32,45,51-55H,12-14H2,1-8H3/t32-,45-/m1/s1 |
| Smiles | CC(=CCC1=CC2=C(C=C1O)OC(=O)C3=C2O[C@H]4[C@@H]3C=C(C(=C4CC=C(C)C)O)C(=O)C5=C(OC6=C(C(=C(C=C56)O)O)CC=C(C)C)C7=C(C=C8C(=C7)C=CC(O8)(C)C)O)C |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lespedeza Cyrtobotrya (Plant) Rel Props:Source_db:cmaup_ingredients