4351-0059 Screening compound: ethyl 1-hydroxy-3,9-dimethoxy-12-(1,1,2,2-tetrafluoroethyl)-7,11-dioxa-13-thiatetracyclo[10.2.1.0~2,10~.0~4,8~]pentadeca-2,4(8),5,9-tetraene-14-carboxylate

4351-0059 Screening compound: ethyl 1-hydroxy-3,9-dimethoxy-12-(1,1,2,2-tetrafluoroethyl)-7,11-dioxa-13-thiatetracyclo[10.2.1.0~2,10~.0~4,8~]pentadeca-2,4(8),5,9-tetraene-14-carboxylate
4351-0059 Screening compound: ethyl 1-hydroxy-3,9-dimethoxy-12-(1,1,2,2-tetrafluoroethyl)-7,11-dioxa-13-thiatetracyclo[10.2.1.0~2,10~.0~4,8~]pentadeca-2,4(8),5,9-tetraene-14-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4351-0059
ethyl 1-hydroxy-3,9-dimethoxy-12-(1,1,2,2-tetrafluoroethyl)-7,11-dioxa-13-thiatetracyclo[10.2.1.0~2,10~.0~4,8~]pentadeca-2,4(8),5,9-tetraene-14-carboxylate

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

4351-0059

Molecular Formula

C19H18F4O7S (C19 H18 F4 O7 S)

Compound Name

ethyl 1-hydroxy-3,9-dimethoxy-12-(1,1,2,2-tetrafluoroethyl)-7,11-dioxa-13-thiatetracyclo[10.2.1.0~2,10~.0~4,8~]pentadeca-2,4(8),5,9-tetraene-14-carboxylate

IUPAC name

ethyl 1-hydroxy-39-dimethoxy-12-(1122-tetrafluoroethyl)-711-dioxa-13-thiatetracyclo[10.2.1.0^{210}.0^{48}]pentadeca-24(8)59-tetraene-14-carboxylate

SMILES

CCOC(C(C1(C2)O)SC2(C(C(F)F)(F)F)Oc2c1c(OC)c(cco1)c1c2OC)=O

InChI

InChI=1S/C19H18F4O7S/c1-4-28-15(24)14-17(25)7-18(31-14,19(22,23)16(20)21)30-12-9(17)10(26-2)8-5-6-29-11(8)13(12)27-3/h5-6,14,16,25H,4,7H2,1-3H3

InChI Key

HSTSJRSSHFKGQN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02925433

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

466.41

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.748

Distribution Coefficient, logD

3.748

Water Solubility, LogSw

-4.35

Polar Surface Area

67.242

Acid Dissociation Constant (pKa)

14.55

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

52.60

4351-0059 in Drug Discovery

Included in Screening Libraries

Antiviral Annotated Library (21441 compounds)

Akt-Targeted Library (14764 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
Targets:
  • Kinases
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 4351-0059 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4351-0059?
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What is the minimum amount of 4351-0059 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4351-0059
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4351-0059
  • 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 4351-0059 available by request