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Chemistry

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Also known as: 238074-03-8, Hyperforin-dcha, Hyperforin . dcha, Hyperforin dcha, N-cyclohexylcyclohexanamine;(1r,5r,7s,8r)-4-hydroxy-8-methyl-3,5,7-tris(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione, Hyperforin (dicyclohexylammonium salt)
Molecular Formula
C47H75NO4
Molecular Weight
718.1  g/mol
InChI Key
KJVNMVCMFQAPDM-DNSWOBEMSA-N

Hyperforin-Dcha
1 2D Structure

Hyperforin-Dcha

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
N-cyclohexylcyclohexanamine;(1R,5R,7S,8R)-4-hydroxy-8-methyl-3,5,7-tris(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione
2.1.2 InChI
InChI=1S/C35H52O4.C12H23N/c1-22(2)13-12-19-33(11)27(16-14-23(3)4)21-34(20-18-25(7)8)30(37)28(17-15-24(5)6)31(38)35(33,32(34)39)29(36)26(9)10;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h13-15,18,26-27,37H,12,16-17,19-21H2,1-11H3;11-13H,1-10H2/t27-,33+,34+,35-;/m0./s1
2.1.3 InChI Key
KJVNMVCMFQAPDM-DNSWOBEMSA-N
2.1.4 Canonical SMILES
CC(C)C(=O)C12C(=O)C(=C(C(C1=O)(CC(C2(C)CCC=C(C)C)CC=C(C)C)CC=C(C)C)O)CC=C(C)C.C1CCC(CC1)NC2CCCCC2
2.1.5 Isomeric SMILES
CC(C)C(=O)[C@]12C(=O)C(=C([C@](C1=O)(C[C@@H]([C@@]2(C)CCC=C(C)C)CC=C(C)C)CC=C(C)C)O)CC=C(C)C.C1CCC(CC1)NC2CCCCC2
2.2 Synonyms
2.2.1 MeSH Synonyms

1. Dcha-hf Cpd

2. Hyperforin Dicyclohexylammonium

2.2.2 Depositor-Supplied Synonyms

1. 238074-03-8

2. Hyperforin-dcha

3. Hyperforin . Dcha

4. Hyperforin Dcha

5. N-cyclohexylcyclohexanamine;(1r,5r,7s,8r)-4-hydroxy-8-methyl-3,5,7-tris(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione

6. Hyperforin (dicyclohexylammonium Salt)

7. Hyperforin (dicyclohexylammonium) Salt

8. Chembl397036

9. Schembl7622838

10. Dtxsid30677360

11. Mfcd04000098

12. Akos025294968

13. Hy-116330a

14. Hyperforin / Adhyperforin, Hplc Grade

15. Cs-0110266

16. J-015220

17. Hyperforin (dicyclohexylammonium) Salt, Analytical Standard

18. (1r,5r,7s,8r)-4-hydroxy-8-methyl-3,5,7-tris(3-methylbut-2-en-1-yl)-8-(4-methylpent-3-en-1-yl)-1-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione--n-cyclohexylcyclohexanamine (1/1)

2.3 Create Date
2010-10-26
3 Chemical and Physical Properties
Molecular Weight 718.1 g/mol
Molecular Formula C47H75NO4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count13
Exact Mass717.56960987 g/mol
Monoisotopic Mass717.56960987 g/mol
Topological Polar Surface Area83.5 Ų
Heavy Atom Count52
Formal Charge0
Complexity1260
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2

REF. STANDARDS & IMPURITIES

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