8013-1585 Screening compound: (E)-{1-[7-(acetyloxy)-9a,11a-dimethyl-2-(nitromethyl)-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]ethylidene}amino propanoate

8013-1585 Screening compound: (E)-{1-[7-(acetyloxy)-9a,11a-dimethyl-2-(nitromethyl)-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]ethylidene}amino propanoate
8013-1585 Screening compound: (E)-{1-[7-(acetyloxy)-9a,11a-dimethyl-2-(nitromethyl)-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]ethylidene}amino propanoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-1585
(E)-{1-[7-(acetyloxy)-9a,11a-dimethyl-2-(nitromethyl)-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]ethylidene}amino propanoate

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

8013-1585

Molecular Formula

C27H40N2O6 (C27 H40 N2 O6)

Compound Name

(E)-{1-[7-(acetyloxy)-9a,11a-dimethyl-2-(nitromethyl)-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]ethylidene}amino propanoate

IUPAC name

(E)-{1-[(2R)-7-(acetyloxy)-9a11a-dimethyl-2-(nitromethyl)-1H2H3H3aH3bH4H6H7H8H9H9aH9bH10H11H11aH-cyclopenta[a]phenanthren-1-yl]ethylidene}amino propanoate

SMILES

CCC(O/N=C(\C)/C(C(C[N+]([O-])=O)C1)C(C)(CC2)C1C1C2C(C)(CCC(C2)OC(C)=O)C2=CC1)=O

InChI

InChI=1S/C27H40N2O6/c1-6-24(31)35-28-16(2)25-18(15-29(32)33)13-23-21-8-7-19-14-20(34-17(3)30)9-11-26(19,4)22(21)10-12-27(23,25)5/h7,18,20-23,25H,6,8-15H2,1-5H3/t18-,20?,21?,22?,23?,25?,26?,27?/m1/s1

InChI Key

XFJLKJQWWVLROM-VDWAQNJHSA-N

MDL Number (MFCD)

MFCD03409427

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

488.62

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.530

Distribution Coefficient, logD

4.528

Water Solubility, LogSw

-5.03

Polar Surface Area

89.457

Acid Dissociation Constant (pKa)

9.84

Base Dissociation Constant (pKb)

-4.88

Number of Chiral Centers

8.00

Percent sp3 carbon bonding

81.50

8013-1585 in Drug Discovery

Included in Screening Libraries

Steroid-like Compounds (494 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cardiovascular
  • Metabolic
  • Immune system
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with 8013-1585 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 8013-1585 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-1585
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-1585
  • 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 8013-1585 available by request