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Also known as: Ehp-101, 1818428-24-8, Vce-004.8, Vce-004, (1'r,6'r)-3-(benzylamine)-6-hydroxy-3'-methyl-4-pentyl-6'-(prop-1-en-2-yl)-(1,1'-bi(cyclohexane))-2',3,6-triene-2,5-dione, 2,5-cyclohexadiene-1,4-dione, 2-hydroxy-3-((1r,6r)-3-methyl-6-(1-methylethenyl)-2-cyclohexen-1-yl)-6-pentyl-5-((phenylmethyl)amino)-

Molecular Formula

C₂₈H₃₅NO₃

Molecular Weight

433.6 g/mol

InChI Key

CGGGAXJIRQSRPH-JTHBVZDNSA-N

FDA UNII

KTJCIKNF3F

1 2D Structure

EHP-101

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-(benzylamino)-4-hydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylcyclohexa-3,5-diene-1,2-dione

2.1.2 InChI

InChI=1S/C28H35NO3/c1-5-6-8-13-22-25(29-17-20-11-9-7-10-12-20)27(31)24(28(32)26(22)30)23-16-19(4)14-15-21(23)18(2)3/h7,9-12,16,21,23,29,31H,2,5-6,8,13-15,17H2,1,3-4H3/t21-,23+/m0/s1

2.1.3 InChI Key

CGGGAXJIRQSRPH-JTHBVZDNSA-N

2.1.4 Canonical SMILES

CCCCCC1=C(C(=C(C(=O)C1=O)C2C=C(CCC2C(=C)C)C)O)NCC3=CC=CC=C3

2.1.5 Isomeric SMILES

CCCCCC1=C(C(=C(C(=O)C1=O)[C@@H]2C=C(CC[C@H]2C(=C)C)C)O)NCC3=CC=CC=C3

2.2 Other Identifiers

2.2.1 UNII

KTJCIKNF3F

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Ehp-101

2. 1818428-24-8

3. Vce-004.8

4. Vce-004

5. (1'r,6'r)-3-(benzylamine)-6-hydroxy-3'-methyl-4-pentyl-6'-(prop-1-en-2-yl)-(1,1'-bi(cyclohexane))-2',3,6-triene-2,5-dione

6. 2,5-cyclohexadiene-1,4-dione, 2-hydroxy-3-((1r,6r)-3-methyl-6-(1-methylethenyl)-2-cyclohexen-1-yl)-6-pentyl-5-((phenylmethyl)amino)-

7. (1'r,6'r)-3-(benzylamino)-6-hydroxy-3'-methyl-4-pentyl-6'-(prop-1-en-2-yl)-(1,1'-bi(cyclohexane))-2',3,6-triene-2,5-dione

8. (1'r,6'r)-3-(benzylamino)-6-hydroxy-3'-methyl-4-pentyl-6'-(prop-1-en-2-yl)-[1,1'-bi(cyclohexane)]-2',3,6-triene-2,5-dione

9. Unii-ktjciknf3f

10. Schembl17197618

11. Bdbm482299

12. Us10919843, Compound Viii

13. Ex-a3105

14. Zb1584

15. Vce-?004.8

16. Ac-36333

17. Ehp-101 (vce- 004.8)

18. Hy-128872

19. Cs-0101637

20. 5-(benzylamino)-4-hydroxy-3-[(1r,6r)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylcyclohexa-3,5-diene-1,2-dione

2.4 Create Date

2016-02-23

3 Chemical and Physical Properties

Molecular Formula	C₂₈H₃₅NO₃
Molecular Weight	433.6 g/mol
XLogP3	6.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	9
Exact Mass	433.26169398 g/mol
Monoisotopic Mass	433.26169398 g/mol
Topological Polar Surface Area	66.4 Å²
Heavy Atom Count	32
Formal Charge	0
Complexity	839
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1