N040-0002 Screening compound: (3aS,5S)-2-hydroxy-1-[(2R,5S)-5-(1-hydroxy-1-methylethyl)-2-methyltetrahydrofuran-2-yl]-3a,6,6,12a-tetramethyl-5-(pentopyranosyloxy)tetradecahydro-1H-cyclopenta[a]cyclopropa[e]phenanthren-7-yl 2,3-di-O-acetylpentopyranoside

N040-0002 Screening compound: (3aS,5S)-2-hydroxy-1-[(2R,5S)-5-(1-hydroxy-1-methylethyl)-2-methyltetrahydrofuran-2-yl]-3a,6,6,12a-tetramethyl-5-(pentopyranosyloxy)tetradecahydro-1H-cyclopenta[a]cyclopropa[e]phenanthren-7-yl 2,3-di-O-acetylpentopyranoside
N040-0002 Screening compound: (3aS,5S)-2-hydroxy-1-[(2R,5S)-5-(1-hydroxy-1-methylethyl)-2-methyltetrahydrofuran-2-yl]-3a,6,6,12a-tetramethyl-5-(pentopyranosyloxy)tetradecahydro-1H-cyclopenta[a]cyclopropa[e]phenanthren-7-yl 2,3-di-O-acetylpentopyranoside alternative view

Chemical Structure Depiction of ChemDiv screening compound N040-0002
(3aS,5S)-2-hydroxy-1-[(2R,5S)-5-(1-hydroxy-1-methylethyl)-2-methyltetrahydrofuran-2-yl]-3a,6,6,12a-tetramethyl-5-(pentopyranosyloxy)tetradecahydro-1H-cyclopenta[a]cyclopropa[e]phenanthren-7-yl 2,3-di-O-acetylpentopyranoside

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

N040-0002

Molecular Formula

C44H70O15 (C44 H70 O15)

Compound Name

(3aS,5S)-2-hydroxy-1-[(2R,5S)-5-(1-hydroxy-1-methylethyl)-2-methyltetrahydrofuran-2-yl]-3a,6,6,12a-tetramethyl-5-(pentopyranosyloxy)tetradecahydro-1H-cyclopenta[a]cyclopropa[e]phenanthren-7-yl 2,3-di-O-acetylpentopyranoside

IUPAC name

3-(acetyloxy)-5-hydroxy-2-{[(9S12S)-14-hydroxy-15-[(5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-771216-tetramethyl-9-[(345-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0^{13}.0^{38}.0^{1216}]octadecan-6-yl]oxy}oxan-4-yl acetate

SMILES

CC(C)([C@H](CC1)O[C@@]1(C)C(C(C1)O)C(C)(CC2)[C@]1(C)C(C[C@@H]1OC(C(C3O)O)OCC3O)C2(C2)C2(CC2)C1C(C)(C)C2OC(C(C1OC(C)=O)OC(C)=O)OCC1O)O

InChI

InChI=1S/C44H70O15/c1-21(45)55-32-25(49)19-54-37(33(32)56-22(2)46)58-28-11-13-44-20-43(44)15-14-40(7)34(42(9)12-10-29(59-42)39(5,6)52)23(47)17-41(40,8)27(43)16-26(35(44)38(28,3)4)57-36-31(51)30(50)24(48)18-53-36/h23-37,47-52H,10-20H2,1-9H3/t23?,24?,25?,26-,27?,28?,29+,30?,31?,32?,33?,34?,35?,36?,37?,40?,41-,42+,43?,44?/m0/s1

InChI Key

TZHGYWCJIXHMJK-PBYRZIBHSA-N

MDL Number (MFCD)

MFCD02657234

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

839.03

Hydrogen Bond Acceptors Count

17.00

Hydrogen Bond Donors Count

6.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

15

Partition Coefficient, logP

2.520

Distribution Coefficient, logD

2.520

Water Solubility, LogSw

-2.62

Polar Surface Area

173.643

Acid Dissociation Constant (pKa)

11.94

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

20.00

Percent sp3 carbon bonding

95.50

N040-0002 in Drug Discovery

Included in Screening Libraries

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 N040-0002 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of N040-0002 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for N040-0002
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for N040-0002
  • 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 N040-0002 available by request