SAGE-718

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Also known as: Sage-718, Sage718, Dalzanemdor [inn], 8ens5k3jw8, 1629853-48-0, (25s)-26,26,26-trifluoro-3alpha-methyl-24-norcholest- 5-ene-3beta,25-diol

Molecular Formula

C₂₇H₄₃F₃O₂

Molecular Weight

456.6 g/mol

InChI Key

BVBRUQYHUXKZMQ-JNVAYQLDSA-N

FDA UNII

8ENS5K3JW8

1 2D Structure

SAGE-718

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3S,8S,9S,10R,13R,14S,17R)-3,10,13-trimethyl-17-[(2R,5S)-6,6,6-trifluoro-5-hydroxy-5-methylhexan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

2.1.2 InChI

InChI=1S/C27H43F3O2/c1-17(10-13-26(5,32)27(28,29)30)20-8-9-21-19-7-6-18-16-23(2,31)14-15-24(18,3)22(19)11-12-25(20,21)4/h6,17,19-22,31-32H,7-16H2,1-5H3/t17-,19+,20-,21+,22+,23+,24+,25-,26+/m1/s1

2.1.3 InChI Key

BVBRUQYHUXKZMQ-JNVAYQLDSA-N

2.1.4 Canonical SMILES

CC(CCC(C)(C(F)(F)F)O)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)(C)O)C)C

2.1.5 Isomeric SMILES

C[C@H](CC[C@@](C)(C(F)(F)F)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@](C4)(C)O)C)C

2.2 Other Identifiers

2.2.1 UNII

8ENS5K3JW8

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Sage-718

2. Sage718

3. Dalzanemdor [inn]

4. 8ens5k3jw8

5. 1629853-48-0

6. (25s)-26,26,26-trifluoro-3alpha-methyl-24-norcholest- 5-ene-3beta,25-diol

7. (3beta,24s)-25,25,25-trifluoro-3-methyl-26,27-dinorergost-5-ene-3,24-diol

8. (3s,8s,9s,10r,13r,14s,17r)-3,10,13-trimethyl-17-[(2r,5s)-6,6,6-trifluoro-5-hydroxy-5-methylhexan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

9. Unii-8ens5k3jw8

10. Schembl16139912

11. Gtpl12050

12. Glxc-25940

13. Ex-a6875

14. Compound 5 [pmid: 35785990]

15. Hy-147260

16. Cs-0542316

17. 26,27-dinorergost-5-ene-3,24-diol, 25,25,25-trifluoro-3-methyl-, (3beta,24s)-

18. (3s,8s,9s,10r,13r,14s,17r)-3,10,13-trimethyl-17-((2r,5s)-6,6,6-trifluoro-5-hydroxy-5-methylhexan-2-yl)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-3-ol

19. 26,27-dinorergost-5-ene-3,24-diol, 25,25,25-trifluoro-3-methyl-, (3.beta.,24s)-

2.4 Create Date

2014-12-31

3 Chemical and Physical Properties

Molecular Formula	C₂₇H₄₃F₃O₂
Molecular Weight	456.6 g/mol
XLogP3	7.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	40.5
Heavy Atom Count	32
Formal Charge	0
Complexity	763
Isotope Atom Count	0
Defined Atom Stereocenter Count	9
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1