Oxyprothepine decanoate

CAT: 0931-T33847-03Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0931-T33847-03Size:50 mg

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CAS Number

41931-86-6

Target

Others

Related Pathways

Others

Bioactivity

Oxyprothepine decanoate is a biochemical.

Smiles

O=C(OCCCN1CCN(CC1)C2C3=CC(SC)=CC=C3SC=4C=CC=CC4C2)CCCCCCCCC

Molecular Formula

C32H46N2O2S2

Molecular Weight

554.85

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

Chemical Information

Decanoic acid, 3-(4-(10,11-dihydro-8-(methylthio)dibenzo(b,f)thiepin-10-yl)-1-piperazinyl)propyl ester

structure in Negwer, 5th ed, #5882

CAS Number	41931-86-6
PubChem CID	93233
IUPAC Name	3-[4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propyl decanoate
Molecular Formula	C32H46N2O2S2
Molecular Weight	554.9
XLogP	8.5
Topological Polar Surface Area	83.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	15
Heavy Atom Count	38
Formal Charge	0
Complexity	672

SMILES

CCCCCCCCCC(=O)OCCCN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)SC

InChI

InChI=1S/C32H46N2O2S2/c1-3-4-5-6-7-8-9-15-32(35)36-23-12-18-33-19-21-34(22-20-33)29-24-26-13-10-11-14-30(26)38-31-17-16-27(37-2)25-28(29)31/h10-11,13-14,16-17,25,29H,3-9,12,15,18-24H2,1-2H3

InChIKey

SUVSVBSQNAUQJU-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 41931-86-6

CID: 93233

Formula: C32H46N2O2S2

MW: 554.9

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	554.9
XLogP3	8.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	15
Exact Mass	554.30007106
Monoisotopic Mass	554.30007106
Topological Polar Surface Area	83.4 Å²
Heavy Atom Count	38
Formal Charge	0
Complexity	672
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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Oxyprothepine decanoate

Chemical Information

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