Brexanolone caprilcerbate

CAT: 0931-T200857-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0931-T200857-01Size:10 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

2681264-65-1

Target

GABA Receptor

Related Pathways

Neuroscience, Membrane transporter/Ion channel

Bioactivity

Brexanolone caprilcerbate is an effective positive allosteric modulator of the GABAA receptor.

Smiles

C[C@@]12[C@@]3([C@]([C@]4([C@](C)(CC3)[C@@H](C(C)=O)CC4)[H])(CC[C@]1(C[C@H](OC(OCOC(CC(CC(OC(COC(CCCCCCC)=O)COC(CCCCCCC)=O)=O)C)=O)=O)CC2)[H])[H])[H]

Molecular Formula

C48H78O12

Molecular Weight

847.13

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

Chemical Information

Brexanolone Caprilcerbate

CAS Number	2681264-65-1
PubChem CID	158098654
IUPAC Name	1-O-[[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxymethyl] 5-O-[1,3-di(octanoyloxy)propan-2-yl] 3-methylpentanedioate
Molecular Formula	C48H78O12
Molecular Weight	847.1
XLogP	12.2
Topological Polar Surface Area	158
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	31
Heavy Atom Count	60
Formal Charge	0
Complexity	1380

SMILES

CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CC(C)CC(=O)OCOC(=O)O[C@@H]1CC[C@]2([C@H](C1)CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4C(=O)C)C)C

InChI

InChI=1S/C48H78O12/c1-7-9-11-13-15-17-42(50)55-30-37(31-56-43(51)18-16-14-12-10-8-2)59-45(53)28-33(3)27-44(52)57-32-58-46(54)60-36-23-25-47(5)35(29-36)19-20-38-40-22-21-39(34(4)49)48(40,6)26-24-41(38)47/h33,35-41H,7-32H2,1-6H3/t33?,35-,36+,38-,39+,40-,41-,47-,48+/m0/s1

InChIKey

UURJDSKJYJCKFM-MGZMNYTESA-N

Chemical Structure

2D Structure

CAS: 2681264-65-1

CID: 158098654

Formula: C48H78O12

MW: 847.1

Interactive 3D Structure

Loading 3D structure...

View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	847.1
XLogP3	12.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	31
Exact Mass	846.54932792
Monoisotopic Mass	846.54932792
Topological Polar Surface Area	158 Å²
Heavy Atom Count	60
Formal Charge	0
Complexity	1380
Isotope Atom Count	0
Defined Atom Stereocenter Count	8
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
GTR19239947-01	Brexanolone caprilcerbate

Brexanolone caprilcerbate

Chemical Information

Alternative Products

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