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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

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 Formula	C₄₇H₇₅NO₄
Molecular Weight	718.1 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	13
Exact Mass	717.56960987 g/mol
Monoisotopic Mass	717.56960987 g/mol
Topological Polar Surface Area	83.5 Å²
Heavy Atom Count	52
Formal Charge	0
Complexity	1260
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2