N025-0034 Screening compound: 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate

N025-0034 Screening compound: 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate
N025-0034 Screening compound: 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound N025-0034
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-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

N025-0034

Molecular Formula

C48H78O18 (C48 H78 O18)

Compound Name

3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate

IUPAC name

345-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-{[34-dihydroxy-6-(hydroxymethyl)-5-{[345-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-226a6b9912a-heptamethyl-12344a566a6b788a910111212a12b1314b-icosahydropicene-4a-carboxylate

SMILES

CC(C)(CC1)CC2C3=CCC(C(C)(CC4)C(CC5)C(C)(C)C4OC(C(C4O)O)OC(CO)C4OC(C(C4O)O)OC(CO)C4O)C5(C)C3(C)CCC12C(OC(C(C1O)O)OC(CO)C1O)=O

InChI

InChI=1S/C48H78O18/c1-43(2)14-16-48(42(60)66-41-36(58)33(55)31(53)25(20-50)62-41)17-15-46(6)22(23(48)18-43)8-9-28-45(5)12-11-29(44(3,4)27(45)10-13-47(28,46)7)64-39-37(59)34(56)38(26(21-51)63-39)65-40-35(57)32(54)30(52)24(19-49)61-40/h8,23-41,49-59H,9-21H2,1-7H3

InChI Key

NAIMCEFAGOEXSH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00808529

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

943.14

Hydrogen Bond Acceptors Count

19.00

Hydrogen Bond Donors Count

11.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

18

Partition Coefficient, logP

1.543

Distribution Coefficient, logD

1.543

Water Solubility, LogSw

-2.19

Polar Surface Area

236.665

Acid Dissociation Constant (pKa)

11.77

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

23.00

Percent sp3 carbon bonding

93.80

N025-0034 in Drug Discovery

Included in Screening Libraries

Glucocorticoid receptors Library (4806 compounds)

Regenerative Medicine Focused Library (23016 compounds)

Natural Compounds Library (353 compounds)

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Receptor-type Protein Tyrosine Phosphatases Library (3746 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Nervous system
  • Hemic and lymphatic
  • Congenital
  • Metabolic
  • Endocrine
  • Musculoskeletal
  • Digestive system
  • Hemic and lymphatic
  • Cardiovascular
  • Skin
  • wounds
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
  • Cancer
  • Digestive system
  • Nervous system
  • Female
  • Metabolic
  • Endocrine
Targets:
  • Nuclear receptors
  • Phosphatases
  • Phosphatases
Mechanism of action:
  • Receptor's ligands
  • Receptor's ligands

References: we are preparing a list of scientific research reports with N025-0034 chemical compound. It will be published here after verification.

Frequently Asked Questions

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Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for N025-0034
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for N025-0034
  • 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 N025-0034 available by request