8001-5643 Screening compound: (2R,3R,13R,14R)-3-(1-adamantylcarbonyl)-17,19-dioxa-4-azapentacyclo[14.2.1.0~2,14~.0~4,13~.0~5,10~]nonadeca-5(10),6,8,11-tetraen-15-one

8001-5643 Screening compound: (2R,3R,13R,14R)-3-(1-adamantylcarbonyl)-17,19-dioxa-4-azapentacyclo[14.2.1.0~2,14~.0~4,13~.0~5,10~]nonadeca-5(10),6,8,11-tetraen-15-one
8001-5643 Screening compound: (2R,3R,13R,14R)-3-(1-adamantylcarbonyl)-17,19-dioxa-4-azapentacyclo[14.2.1.0~2,14~.0~4,13~.0~5,10~]nonadeca-5(10),6,8,11-tetraen-15-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 8001-5643
(2R,3R,13R,14R)-3-(1-adamantylcarbonyl)-17,19-dioxa-4-azapentacyclo[14.2.1.0~2,14~.0~4,13~.0~5,10~]nonadeca-5(10),6,8,11-tetraen-15-one

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

8001-5643

Molecular Formula

C27H29NO4 (C27 H29 NO4)

Compound Name

(2R,3R,13R,14R)-3-(1-adamantylcarbonyl)-17,19-dioxa-4-azapentacyclo[14.2.1.0~2,14~.0~4,13~.0~5,10~]nonadeca-5(10),6,8,11-tetraen-15-one

IUPAC name

(2R3R13R14R)-3-(adamantane-1-carbonyl)-1719-dioxa-4-azapentacyclo[14.2.1.0^{214}.0^{413}.0^{510}]nonadeca-5(10)6811-tetraen-15-one

SMILES

O=C([C@H]([C@H]1C2OC3OC2)N2c(cccc4)c4C=C[C@H]2[C@H]1C3=O)C1(CC(C2)C3)CC3CC2C1

InChI

InChI=1S/C27H29NO4/c29-24-21-19-6-5-17-3-1-2-4-18(17)28(19)23(22(21)20-13-31-26(24)32-20)25(30)27-10-14-7-15(11-27)9-16(8-14)12-27/h1-6,14-16,19-23,26H,7-13H2/t14?,15?,16?,19-,20?,21+,22+,23+,26?,27?/m0/s1

InChI Key

XXTVWAHGGFLWMY-NHCDAHSCSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

431.53

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.450

Distribution Coefficient, logD

4.450

Water Solubility, LogSw

-4.67

Polar Surface Area

46.682

Acid Dissociation Constant (pKa)

15.79

Base Dissociation Constant (pKb)

-1.16

Number of Chiral Centers

6.00

Percent sp3 carbon bonding

62.96

8001-5643 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 8001-5643 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 8001-5643 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8001-5643
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8001-5643
  • 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 8001-5643 available by request