N017-0013 Screening compound: 1-acetyl-1-hydroxy-2,9a,11a-trimethyl-1H,2H,3H,3aH,3bH,4H,5H,5aH,6H,7H,8H,9H,9aH,11H,11aH-cyclopenta[a]phenanthren-7-yl 3-iodobenzoate

N017-0013 Screening compound: 1-acetyl-1-hydroxy-2,9a,11a-trimethyl-1H,2H,3H,3aH,3bH,4H,5H,5aH,6H,7H,8H,9H,9aH,11H,11aH-cyclopenta[a]phenanthren-7-yl 3-iodobenzoate
N017-0013 Screening compound: 1-acetyl-1-hydroxy-2,9a,11a-trimethyl-1H,2H,3H,3aH,3bH,4H,5H,5aH,6H,7H,8H,9H,9aH,11H,11aH-cyclopenta[a]phenanthren-7-yl 3-iodobenzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound N017-0013
1-acetyl-1-hydroxy-2,9a,11a-trimethyl-1H,2H,3H,3aH,3bH,4H,5H,5aH,6H,7H,8H,9H,9aH,11H,11aH-cyclopenta[a]phenanthren-7-yl 3-iodobenzoate

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

N017-0013

Molecular Formula

C29H37IO4 (C29 H37 IO4)

Compound Name

1-acetyl-1-hydroxy-2,9a,11a-trimethyl-1H,2H,3H,3aH,3bH,4H,5H,5aH,6H,7H,8H,9H,9aH,11H,11aH-cyclopenta[a]phenanthren-7-yl 3-iodobenzoate

IUPAC name

1-acetyl-1-hydroxy-29a11a-trimethyl-1H2H3H3aH3bH4H5H5aH6H7H8H9H9aH11H11aH-cyclopenta[a]phenanthren-7-yl 3-iodobenzoate

SMILES

CC(CC(C1CC2)C3(C)CC=C1C(C)(CC1)C2CC1OC(c1cccc(I)c1)=O)C3(C(C)=O)O

InChI

InChI=1S/C29H37IO4/c1-17-14-25-23-9-8-20-16-22(34-26(32)19-6-5-7-21(30)15-19)10-12-27(20,3)24(23)11-13-28(25,4)29(17,33)18(2)31/h5-7,11,15,17,20,22-23,25,33H,8-10,12-14,16H2,1-4H3

InChI Key

RHCMOQFYLNZMFY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00808523

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

576.51

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

6.511

Distribution Coefficient, logD

6.511

Water Solubility, LogSw

-5.80

Polar Surface Area

49.170

Acid Dissociation Constant (pKa)

17.30

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

8.00

Percent sp3 carbon bonding

65.50

N017-0013 in Drug Discovery

Included in Screening Libraries

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

Steroid-like Compounds (494 compounds)

Natural Compounds Library (353 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 N017-0013 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound N017-0013?
Check Price and Availability of N017-0013, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of N017-0013 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for N017-0013
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for N017-0013
  • 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 N017-0013 available by request