N066-0066 Screening compound: methyl (10E)-10-[(carbamothioylamino)methylidene]-5a,5b,8,8,11a-pentamethyl-9-oxo-1-(prop-1-en-2-yl)-icosahydro-1H-cyclopenta[a]chrysene-3a-carboxylate

N066-0066 Screening compound: methyl (10E)-10-[(carbamothioylamino)methylidene]-5a,5b,8,8,11a-pentamethyl-9-oxo-1-(prop-1-en-2-yl)-icosahydro-1H-cyclopenta[a]chrysene-3a-carboxylate
N066-0066 Screening compound: methyl (10E)-10-[(carbamothioylamino)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 N066-0066
methyl (10E)-10-[(carbamothioylamino)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

N066-0066

Molecular Formula

C33H50N2O3S (C33 H50 N2 O3 S)

Compound Name

methyl (10E)-10-[(carbamothioylamino)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 (5aR5bR10E11aR)-10-[(carbamothioylamino)methylidene]-5a5b8811a-pentamethyl-9-oxo-1-(prop-1-en-2-yl)-icosahydro-1H-cyclopenta[a]chrysene-3a-carboxylate

SMILES

CC(C)(C(CC1)[C@@](C)(C/C2=C\NC(N)=S)C(CC3)[C@@]1(C)[C@@](C)(CC1)C3C(C(CC3)C(C)=C)C13C(OC)=O)C2=O

InChI

InChI=1S/C33H50N2O3S/c1-19(2)21-11-14-33(27(37)38-8)16-15-31(6)22(25(21)33)9-10-24-30(5)17-20(18-35-28(34)39)26(36)29(3,4)23(30)12-13-32(24,31)7/h18,21-25H,1,9-17H2,2-8H3,(H3,34,35,39)/t21?,22?,23?,24?,25?,30-,31+,32+,33?/m1/s1

InChI Key

MOWARHWKOOUHNL-PQYCCFGWSA-N

MDL Number (MFCD)

MFCD02657290

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

554.84

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

6.534

Distribution Coefficient, logD

6.534

Water Solubility, LogSw

-5.84

Polar Surface Area

66.800

Acid Dissociation Constant (pKa)

11.48

Base Dissociation Constant (pKb)

3.13

Number of Chiral Centers

9.00

Percent sp3 carbon bonding

78.80

N066-0066 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 N066-0066 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound N066-0066?
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What is the minimum amount of N066-0066 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for N066-0066
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for N066-0066
  • 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 N066-0066 available by request