N039-0046 Screening compound: (3aS,5S)-1-[(2R)-5-(1-hydroxy-1-methylethyl)-2-methyltetrahydrofuran-2-yl]-3a,6,6,12a-tetramethyltetradecahydro-1H-cyclopenta[a]cyclopropa[e]phenanthrene-2,5,7-triol

N039-0046 Screening compound: (3aS,5S)-1-[(2R)-5-(1-hydroxy-1-methylethyl)-2-methyltetrahydrofuran-2-yl]-3a,6,6,12a-tetramethyltetradecahydro-1H-cyclopenta[a]cyclopropa[e]phenanthrene-2,5,7-triol
N039-0046 Screening compound: (3aS,5S)-1-[(2R)-5-(1-hydroxy-1-methylethyl)-2-methyltetrahydrofuran-2-yl]-3a,6,6,12a-tetramethyltetradecahydro-1H-cyclopenta[a]cyclopropa[e]phenanthrene-2,5,7-triol alternative view

Chemical Structure Depiction of ChemDiv screening compound N039-0046
(3aS,5S)-1-[(2R)-5-(1-hydroxy-1-methylethyl)-2-methyltetrahydrofuran-2-yl]-3a,6,6,12a-tetramethyltetradecahydro-1H-cyclopenta[a]cyclopropa[e]phenanthrene-2,5,7-triol

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

N039-0046

Molecular Formula

C30H50O5 (C30 H50 O5)

Compound Name

(3aS,5S)-1-[(2R)-5-(1-hydroxy-1-methylethyl)-2-methyltetrahydrofuran-2-yl]-3a,6,6,12a-tetramethyltetradecahydro-1H-cyclopenta[a]cyclopropa[e]phenanthrene-2,5,7-triol

IUPAC name

(9S12S)-15-[(2R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-771216-tetramethylpentacyclo[9.7.0.0^{13}.0^{38}.0^{1216}]octadecane-6914-triol

SMILES

CC(C)(C(CC1)O[C@@]1(C)C(C(C1)O)C(C)(CC2)[C@]1(C)C(C[C@@H]1O)C2(C2)C2(CC2)C1C(C)(C)C2O)O

InChI

InChI=1S/C30H50O5/c1-24(2)20(33)8-11-30-16-29(30)13-12-26(5)23(28(7)10-9-21(35-28)25(3,4)34)18(32)15-27(26,6)19(29)14-17(31)22(24)30/h17-23,31-34H,8-16H2,1-7H3/t17-,18?,19?,20?,21?,22?,23?,26?,27+,28-,29?,30?/m1/s1

InChI Key

WENNXORDXYGDTP-SWAKWXOOSA-N

MDL Number (MFCD)

MFCD01533849

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

490.72

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

4.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.940

Distribution Coefficient, logD

3.940

Water Solubility, LogSw

-4.19

Polar Surface Area

69.931

Acid Dissociation Constant (pKa)

13.34

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

12.00

Percent sp3 carbon bonding

100.00

N039-0046 in Drug Discovery

Included in Screening Libraries

Autophagy-Targeted Library (4564 compounds)

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

Regenerative Medicine Focused Library (23016 compounds)

Steroid-like Compounds (494 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Natural Compounds Library (353 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Cancer
  • Digestive system
  • Respiratory tract
  • Nervous system
  • Male
  • Female
  • Cardiovascular
  • Skin
  • Metabolic
  • Immune system
  • 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 N039-0046 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound N039-0046?
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What is the minimum amount of N039-0046 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for N039-0046
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for N039-0046
  • 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 N039-0046 available by request