1261-0037 Screening compound: (6-{[9a,11a-dimethyl-1-(6-methylheptan-2-yl)-1H,2H,3H,3aH,3bH,5aH,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl]oxy}-3,4-bis(acetyloxy)-5-acetamidooxan-2-yl)methyl acetate

1261-0037 Screening compound: (6-{[9a,11a-dimethyl-1-(6-methylheptan-2-yl)-1H,2H,3H,3aH,3bH,5aH,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl]oxy}-3,4-bis(acetyloxy)-5-acetamidooxan-2-yl)methyl acetate
1261-0037 Screening compound: (6-{[9a,11a-dimethyl-1-(6-methylheptan-2-yl)-1H,2H,3H,3aH,3bH,5aH,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl]oxy}-3,4-bis(acetyloxy)-5-acetamidooxan-2-yl)methyl acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound 1261-0037
(6-{[9a,11a-dimethyl-1-(6-methylheptan-2-yl)-1H,2H,3H,3aH,3bH,5aH,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl]oxy}-3,4-bis(acetyloxy)-5-acetamidooxan-2-yl)methyl acetate

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

1261-0037

Molecular Formula

C41H65NO9 (C41 H65 NO9)

Compound Name

(6-{[9a,11a-dimethyl-1-(6-methylheptan-2-yl)-1H,2H,3H,3aH,3bH,5aH,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl]oxy}-3,4-bis(acetyloxy)-5-acetamidooxan-2-yl)methyl acetate

IUPAC name

(6-{[9a11a-dimethyl-1-(6-methylheptan-2-yl)-1H2H3H3aH3bH5aH6H7H8H9H9aH9bH10H11H11aH-cyclopenta[a]phenanthren-7-yl]oxy}-34-bis(acetyloxy)-5-acetamidooxan-2-yl)methyl acetate

SMILES

CC(C)CCCC(C)C(CC1)C2(C)C1C1C=CC(CC(CC3)OC(C(C4OC(C)=O)NC(C)=O)OC(COC(C)=O)C4OC(C)=O)C3(C)C1CC2

InChI

InChI=1S/C41H65NO9/c1-23(2)11-10-12-24(3)32-15-16-33-31-14-13-29-21-30(17-19-40(29,8)34(31)18-20-41(32,33)9)50-39-36(42-25(4)43)38(49-28(7)46)37(48-27(6)45)35(51-39)22-47-26(5)44/h13-14,23-24,29-39H,10-12,15-22H2,1-9H3,(H,42,43)

InChI Key

WQCAJFXLIBJTEB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01118814

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

715.97

Hydrogen Bond Acceptors Count

13.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

16.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

6.991

Distribution Coefficient, logD

6.991

Water Solubility, LogSw

-5.76

Polar Surface Area

102.717

Acid Dissociation Constant (pKa)

14.87

Base Dissociation Constant (pKb)

-1.01

Number of Chiral Centers

14.00

Percent sp3 carbon bonding

85.40

1261-0037 in Drug Discovery

Included in Screening Libraries

Frequent Hitters Library (7624 compounds)

Glucocorticoid receptors Library (4806 compounds)

Regenerative Medicine Focused Library (23016 compounds)

Steroid-like Compounds (494 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool
  • Cyclic compounds
Therapeutical areas:
  • Cancer
  • Nervous system
  • Hemic and lymphatic
  • Congenital
  • Metabolic
  • Endocrine
  • Musculoskeletal
  • Digestive system
  • Hemic and lymphatic
  • Cardiovascular
  • Skin
  • wounds
  • Cardiovascular
  • Metabolic
  • Immune system
Targets:
  • Nuclear receptors
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with 1261-0037 chemical compound. It will be published here after verification.

Frequently Asked Questions

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Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1261-0037
ChemDiv sends parcels with Express services (UPS, WC).
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  • 2–4 weeks for large selections
Delivery formats for 1261-0037
  • 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 1261-0037 available by request