0523-0013 Screening compound: N~1~-(1-{13-[1-(acetylamino)-2,2,2-trichloroethyl]-6,7,9,10,17,18,20,21-octahydrodibenzo[b,k][1,4,7,10,13,16]hexaoxacyclooctadecin-2-yl}-2,2,2-trichloroethyl)acetamide

0523-0013 Screening compound: N~1~-(1-{13-[1-(acetylamino)-2,2,2-trichloroethyl]-6,7,9,10,17,18,20,21-octahydrodibenzo[b,k][1,4,7,10,13,16]hexaoxacyclooctadecin-2-yl}-2,2,2-trichloroethyl)acetamide
0523-0013 Screening compound: N~1~-(1-{13-[1-(acetylamino)-2,2,2-trichloroethyl]-6,7,9,10,17,18,20,21-octahydrodibenzo[b,k][1,4,7,10,13,16]hexaoxacyclooctadecin-2-yl}-2,2,2-trichloroethyl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 0523-0013
N~1~-(1-{13-[1-(acetylamino)-2,2,2-trichloroethyl]-6,7,9,10,17,18,20,21-octahydrodibenzo[b,k][1,4,7,10,13,16]hexaoxacyclooctadecin-2-yl}-2,2,2-trichloroethyl)acetamide

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

0523-0013

Molecular Formula

C28H32Cl6N2O8 (C28 H32 Cl6 N2 O8)

Compound Name

N~1~-(1-{13-[1-(acetylamino)-2,2,2-trichloroethyl]-6,7,9,10,17,18,20,21-octahydrodibenzo[b,k][1,4,7,10,13,16]hexaoxacyclooctadecin-2-yl}-2,2,2-trichloroethyl)acetamide

IUPAC name

N-{222-trichloro-1-[24-(222-trichloro-1-acetamidoethyl)-258151821-hexaoxatricyclo[20.4.0.0^{914}]hexacosa-1(22)9(14)10122325-hexaen-11-yl]ethyl}acetamide

SMILES

CC(NC(C(Cl)(Cl)Cl)c(cc1)cc2c1OCCOCCOc(cc(C(C(Cl)(Cl)Cl)NC(C)=O)cc1)c1OCCOCCO2)=O

InChI

InChI=1S/C28H32Cl6N2O8/c1-17(37)35-25(27(29,30)31)19-3-5-21-23(15-19)43-13-9-39-8-12-42-22-6-4-20(26(28(32,33)34)36-18(2)38)16-24(22)44-14-10-40-7-11-41-21/h3-6,15-16,25-26H,7-14H2,1-2H3,(H,35,37)(H,36,38)

InChI Key

OOPCJTQMFSLOCP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00988241

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

737.29

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

3.276

Distribution Coefficient, logD

3.274

Water Solubility, LogSw

-3.68

Polar Surface Area

95.713

Acid Dissociation Constant (pKa)

9.77

Base Dissociation Constant (pKb)

-6.13

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

50.00

0523-0013 in Drug Discovery

Included in Screening Libraries

Frequent Hitters Library (7624 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool

References: we are preparing a list of scientific research reports with 0523-0013 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 0523-0013 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 0523-0013
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 0523-0013
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of 0523-0013 available by request