N016-0072 Screening compound: 3,4-bis(acetyloxy)-6-[(11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-5-{[3,4,5-tris(acetyloxy)-6-carboxyoxan-2-yl]oxy}oxane-2-carboxylic acid

N016-0072 Screening compound: 3,4-bis(acetyloxy)-6-[(11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-5-{[3,4,5-tris(acetyloxy)-6-carboxyoxan-2-yl]oxy}oxane-2-carboxylic acid
N016-0072 Screening compound: 3,4-bis(acetyloxy)-6-[(11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-5-{[3,4,5-tris(acetyloxy)-6-carboxyoxan-2-yl]oxy}oxane-2-carboxylic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound N016-0072
3,4-bis(acetyloxy)-6-[(11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-5-{[3,4,5-tris(acetyloxy)-6-carboxyoxan-2-yl]oxy}oxane-2-carboxylic acid

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

N016-0072

Molecular Formula

C52H72O21 (C52 H72 O21)

Compound Name

3,4-bis(acetyloxy)-6-[(11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-5-{[3,4,5-tris(acetyloxy)-6-carboxyoxan-2-yl]oxy}oxane-2-carboxylic acid

IUPAC name

6-{[(6aR6bS8aS11S14bS)-11-carboxy-446a6b8a1114b-heptamethyl-14-oxo-12344a566a6b788a910111212a1414a14b-icosahydropicen-3-yl]oxy}-34-bis(acetyloxy)-5-{[345-tris(acetyloxy)-6-carboxyoxan-2-yl]oxy}oxane-2-carboxylic acid

SMILES

CC(C)(C(CC[C@@]1(C)[C@](C)(CC[C@@](C)(CC2)C3C[C@@]2(C)C(O)=O)C3=C2)[C@](C)(CC3)C1C2=O)C3OC(C(C(C1OC(C)=O)OC(C)=O)OC(C(C(C2OC(C)=O)OC(C)=O)OC(C)=O)OC2C(O)=O)OC1C(O)=O

InChI

InChI=1S/C52H72O21/c1-23(53)65-33-35(67-25(3)55)39(69-27(5)57)45(72-38(33)43(61)62)73-40-36(68-26(4)56)34(66-24(2)54)37(42(59)60)71-44(40)70-32-14-15-50(10)31(47(32,6)7)13-16-52(12)41(50)30(58)21-28-29-22-49(9,46(63)64)18-17-48(29,8)19-20-51(28,52)11/h21,29,31-41,44-45H,13-20,22H2,1-12H3,(H,59,60)(H,61,62)(H,63,64)/t29?,31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?,44?,45?,48-,49+,50+,51-,52-/m1/s1

InChI Key

WRBJTVCSBPOEMQ-YWDDNHCVSA-N

MDL Number (MFCD)

MFCD00808516

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

1033.13

Hydrogen Bond Acceptors Count

30.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

17.00

Number of Nitrogen and Oxygen Atoms

21

Partition Coefficient, logP

4.096

Distribution Coefficient, logD

0.948

Water Solubility, LogSw

-4.37

Polar Surface Area

230.141

Acid Dissociation Constant (pKa)

4.25

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

19.00

Percent sp3 carbon bonding

78.80

N016-0072 in Drug Discovery

Included in Screening Libraries

3CLpro Library (4801 compounds)

CORONAVIRUS Library (20774 compounds)

Regenerative Medicine Focused Library (23016 compounds)

Histone Deacetylases (HDAC) Targeted Library (9760 compounds)

Natural Compounds Library (353 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Antiviral
  • Infections
  • Immune system
  • Musculoskeletal
  • Digestive system
  • Hemic and lymphatic
  • Cardiovascular
  • Skin
  • wounds
  • Cancer
  • Nervous system
  • Hemic and lymphatic
  • Endocrine
  • Immune system
Mechanism of action:
  • Epigenetic

References: we are preparing a list of scientific research reports with N016-0072 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 N016-0072
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for N016-0072
  • 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 N016-0072 available by request