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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: 548-43-6, 8,9-didehydro-6-methylergoline-8-methanol, 5lr46dlo0d, Elimoclavin, ((6ar,10ar)-7-methyl-4,6,6a,7,8,10a-hexahydroindolo[4,3-fg]quinolin-9-yl)methanol, [(6ar,10ar)-7-methyl-6,6a,8,10a-tetrahydro-4h-indolo[4,3-fg]quinolin-9-yl]methanol

Molecular Formula

C₁₆H₁₈N₂O

Molecular Weight

254.33 g/mol

InChI Key

DAVNRFCJMIONPO-UKRRQHHQSA-N

FDA UNII

5LR46DLO0D

elymoclavine is a natural product found in Jacquemontia tamnifolia, Ipomoea muricata, and other organisms with data available.

1 2D Structure

Elymoclavine

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(6aR,10aR)-7-methyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methanol

2.1.2 InChI

InChI=1S/C16H18N2O/c1-18-8-10(9-19)5-13-12-3-2-4-14-16(12)11(7-17-14)6-15(13)18/h2-5,7,13,15,17,19H,6,8-9H2,1H3/t13-,15-/m1/s1

2.1.3 InChI Key

DAVNRFCJMIONPO-UKRRQHHQSA-N

2.1.4 Canonical SMILES

CN1CC(=CC2C1CC3=CNC4=CC=CC2=C34)CO

2.1.5 Isomeric SMILES

CN1CC(=C[C@H]2[C@H]1CC3=CNC4=CC=CC2=C34)CO

2.2 Other Identifiers

2.2.1 UNII

5LR46DLO0D

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Elymoclavine Hydrochloride

2. Elymoklavine

2.3.2 Depositor-Supplied Synonyms

1. 548-43-6

2. 8,9-didehydro-6-methylergoline-8-methanol

3. 5lr46dlo0d

4. Elimoclavin

5. ((6ar,10ar)-7-methyl-4,6,6a,7,8,10a-hexahydroindolo[4,3-fg]quinolin-9-yl)methanol

6. [(6ar,10ar)-7-methyl-6,6a,8,10a-tetrahydro-4h-indolo[4,3-fg]quinolin-9-yl]methanol

7. Spectrum5_001634

8. Unii-5lr46dlo0d

9. Nsc-109431

10. Einecs 208-948-9

11. Nsc 109431

12. Brn 0030650

13. Elymoclavine [mi]

14. 4-23-00-02716 (beilstein Handbook Reference)

15. Schembl183704

16. Spectrum1800052

17. Chebi:4777

18. Chembl3706997

19. Dtxsid70970145

20. Zinc896007

21. C06068

22. Methanol, (8,9-didehydro-6-methylergolin-8-yl)-

23. Q5368476

24. [(2r,7r)-6-methyl-6,11-diazatetracyclo[7.6.1.0?,?.0??,??]hexadeca-1(16),3,9,12,14-pentaen-4-yl]methanol

2.4 Create Date

2005-06-24

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₁₈N₂O
Molecular Weight	254.33 g/mol
XLogP3	1.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	254.141913202 g/mol
Monoisotopic Mass	254.141913202 g/mol
Topological Polar Surface Area	39.3 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	394
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