N016-0014 Screening compound: benzyl 5-({6-[(benzyloxy)carbonyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-6-({11-[(benzyloxy)carbonyl]-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)-3,4-dihydroxyoxane-2-carboxylate

N016-0014 Screening compound: benzyl 5-({6-[(benzyloxy)carbonyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-6-({11-[(benzyloxy)carbonyl]-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)-3,4-dihydroxyoxane-2-carboxylate
N016-0014 Screening compound: benzyl 5-({6-[(benzyloxy)carbonyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-6-({11-[(benzyloxy)carbonyl]-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)-3,4-dihydroxyoxane-2-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound N016-0014
benzyl 5-({6-[(benzyloxy)carbonyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-6-({11-[(benzyloxy)carbonyl]-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)-3,4-dihydroxyoxane-2-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

N016-0014

Molecular Formula

C63H80O16 (C63 H80 O16)

Compound Name

benzyl 5-({6-[(benzyloxy)carbonyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-6-({11-[(benzyloxy)carbonyl]-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)-3,4-dihydroxyoxane-2-carboxylate

IUPAC name

benzyl 6-{[(6aR6bS8aS11S14bS)-11-[(benzyloxy)carbonyl]-446a6b8a1114b-heptamethyl-14-oxo-12344a566a6b788a910111212a1414a14b-icosahydropicen-3-yl]oxy}-5-({6-[(benzyloxy)carbonyl]-345-trihydroxyoxan-2-yl}oxy)-34-dihydroxyoxane-2-carboxylate

SMILES

CC(C)(C(CC[C@@]1(C)[C@](C)(CC[C@@](C)(CC2)C3C[C@@]2(C)C(OCc2ccccc2)=O)C3=C2)[C@](C)(CC3)C1C2=O)C3OC(C(C(C1O)O)OC(C(C(C2O)O)O)OC2C(OCc2ccccc2)=O)OC1C(OCc1ccccc1)=O

InChI

InChI=1S/C63H80O16/c1-58(2)42-23-26-63(7)52(41(64)31-39-40-32-60(4,28-27-59(40,3)29-30-62(39,63)6)57(72)75-35-38-21-15-10-16-22-38)61(42,5)25-24-43(58)76-56-51(47(68)46(67)50(78-56)54(71)74-34-37-19-13-9-14-20-37)79-55-48(69)44(65)45(66)49(77-55)53(70)73-33-36-17-11-8-12-18-36/h8-22,31,40,42-52,55-56,65-69H,23-30,32-35H2,1-7H3/t40?,42?,43?,44?,45?,46?,47?,48?,49?,50?,51?,52?,55?,56?,59-,60+,61+,62-,63-/m1/s1

InChI Key

PLFXIIUVMCJPBZ-CQIUSZNYSA-N

MDL Number (MFCD)

MFCD00808492

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

1093.32

Hydrogen Bond Acceptors Count

20.00

Hydrogen Bond Donors Count

5.00

Rotatable Bond Count

16.00

Number of Nitrogen and Oxygen Atoms

16

Partition Coefficient, logP

8.855

Distribution Coefficient, logD

8.855

Water Solubility, LogSw

-5.85

Polar Surface Area

184.282

Acid Dissociation Constant (pKa)

11.77

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

19.00

Percent sp3 carbon bonding

61.90

N016-0014 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)

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 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
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Mechanism of action:
  • Epigenetic
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with N016-0014 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of N016-0014 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for N016-0014
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for N016-0014
  • 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 N016-0014 available by request