N064-0050 Screening compound: methyl (10E)-10-[(4-ethoxyphenyl)methylidene]-5a,5b,8,8,11a-pentamethyl-9-oxo-1-(prop-1-en-2-yl)-icosahydro-1H-cyclopenta[a]chrysene-3a-carboxylate

N064-0050 Screening compound: methyl (10E)-10-[(4-ethoxyphenyl)methylidene]-5a,5b,8,8,11a-pentamethyl-9-oxo-1-(prop-1-en-2-yl)-icosahydro-1H-cyclopenta[a]chrysene-3a-carboxylate
N064-0050 Screening compound: methyl (10E)-10-[(4-ethoxyphenyl)methylidene]-5a,5b,8,8,11a-pentamethyl-9-oxo-1-(prop-1-en-2-yl)-icosahydro-1H-cyclopenta[a]chrysene-3a-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound N064-0050
methyl (10E)-10-[(4-ethoxyphenyl)methylidene]-5a,5b,8,8,11a-pentamethyl-9-oxo-1-(prop-1-en-2-yl)-icosahydro-1H-cyclopenta[a]chrysene-3a-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

N064-0050

Molecular Formula

C40H56O4 (C40 H56 O4)

Compound Name

methyl (10E)-10-[(4-ethoxyphenyl)methylidene]-5a,5b,8,8,11a-pentamethyl-9-oxo-1-(prop-1-en-2-yl)-icosahydro-1H-cyclopenta[a]chrysene-3a-carboxylate

IUPAC name

methyl (1R5aR5bR10E11aR)-10-[(4-ethoxyphenyl)methylidene]-5a5b8811a-pentamethyl-9-oxo-1-(prop-1-en-2-yl)-icosahydro-1H-cyclopenta[a]chrysene-3a-carboxylate

SMILES

CCOc1ccc(/C=C(\C[C@](C)(C(CC2)C3(C)C)C(CC4)[C@@]2(C)[C@@](C)(CC2)C4C([C@H](CC4)C(C)=C)C24C(OC)=O)/C3=O)cc1

InChI

InChI=1S/C40H56O4/c1-10-44-28-13-11-26(12-14-28)23-27-24-37(6)31(36(4,5)34(27)41)18-19-39(8)32(37)16-15-30-33-29(25(2)3)17-20-40(33,35(42)43-9)22-21-38(30,39)7/h11-14,23,29-33H,2,10,15-22,24H2,1,3-9H3/t29-,30?,31?,32?,33?,37-,38+,39+,40?/m1/s1

InChI Key

LIZYQIOAPWRBEB-NMIRNQIOSA-N

MDL Number (MFCD)

MFCD02657284

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

600.88

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

9.359

Distribution Coefficient, logD

9.359

Water Solubility, LogSw

-6.12

Polar Surface Area

41.651

Acid Dissociation Constant (pKa)

26.25

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

9.00

Percent sp3 carbon bonding

70.00

N064-0050 in Drug Discovery

Included in Screening Libraries

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

Regenerative Medicine Focused Library (23016 compounds)

Steroid-like Compounds (494 compounds)

Natural Compounds Library (353 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Musculoskeletal
  • Digestive system
  • Hemic and lymphatic
  • Cardiovascular
  • Skin
  • wounds
  • Cardiovascular
  • Metabolic
  • Immune system
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with N064-0050 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound N064-0050?
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What is the minimum amount of N064-0050 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for N064-0050
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for N064-0050
  • 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 N064-0050 available by request