C088-0006 Screening compound: 2-(4-methoxyphenyl)-2-oxoethyl 2-(3,5-dioxo-4-azatetracyclo[5.3.2.0~2,6~.0~8,10~]dodec-11-en-4-yl)benzoate

C088-0006 Screening compound: 2-(4-methoxyphenyl)-2-oxoethyl 2-(3,5-dioxo-4-azatetracyclo[5.3.2.0~2,6~.0~8,10~]dodec-11-en-4-yl)benzoate
C088-0006 Screening compound: 2-(4-methoxyphenyl)-2-oxoethyl 2-(3,5-dioxo-4-azatetracyclo[5.3.2.0~2,6~.0~8,10~]dodec-11-en-4-yl)benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound C088-0006
2-(4-methoxyphenyl)-2-oxoethyl 2-(3,5-dioxo-4-azatetracyclo[5.3.2.0~2,6~.0~8,10~]dodec-11-en-4-yl)benzoate

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

C088-0006

Molecular Formula

C27H23NO6 (C27 H23 NO6)

Compound Name

2-(4-methoxyphenyl)-2-oxoethyl 2-(3,5-dioxo-4-azatetracyclo[5.3.2.0~2,6~.0~8,10~]dodec-11-en-4-yl)benzoate

IUPAC name

2-(4-methoxyphenyl)-2-oxoethyl 2-{35-dioxo-4-azatetracyclo[5.3.2.0^{26}.0^{810}]dodec-11-en-4-yl}benzoate

SMILES

COc(cc1)ccc1C(COC(c(cccc1)c1N(C(C1C(C2C3C2)C=CC3C11)=O)C1=O)=O)=O

InChI

InChI=1S/C27H23NO6/c1-33-15-8-6-14(7-9-15)22(29)13-34-27(32)18-4-2-3-5-21(18)28-25(30)23-16-10-11-17(20-12-19(16)20)24(23)26(28)31/h2-11,16-17,19-20,23-24H,12-13H2,1H3

InChI Key

NKCLRHVYLNYHIA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02189098

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

457.48

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.881

Distribution Coefficient, logD

2.881

Water Solubility, LogSw

-3.61

Polar Surface Area

70.592

Acid Dissociation Constant (pKa)

17.17

Base Dissociation Constant (pKb)

-8.02

Number of Chiral Centers

6.00

Percent sp3 carbon bonding

33.30

C088-0006 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with C088-0006 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C088-0006?
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What is the minimum amount of C088-0006 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C088-0006
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C088-0006
  • 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 C088-0006 available by request