N016-0074 Screening compound: ethyl 2-{[10-({6-[(2-ethoxy-2-oxoethyl)carbamoyl]-3-({6-[(2-ethoxy-2-oxoethyl)carbamoyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl}oxy)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-2-yl]formamido}acetate

N016-0074 Screening compound: ethyl 2-{[10-({6-[(2-ethoxy-2-oxoethyl)carbamoyl]-3-({6-[(2-ethoxy-2-oxoethyl)carbamoyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl}oxy)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-2-yl]formamido}acetate
N016-0074 Screening compound: ethyl 2-{[10-({6-[(2-ethoxy-2-oxoethyl)carbamoyl]-3-({6-[(2-ethoxy-2-oxoethyl)carbamoyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl}oxy)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-2-yl]formamido}acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound N016-0074
ethyl 2-{[10-({6-[(2-ethoxy-2-oxoethyl)carbamoyl]-3-({6-[(2-ethoxy-2-oxoethyl)carbamoyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl}oxy)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-2-yl]formamido}acetate

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

N016-0074

Molecular Formula

C54H83N3O19 (C54 H83 N3 O19)

Compound Name

ethyl 2-{[10-({6-[(2-ethoxy-2-oxoethyl)carbamoyl]-3-({6-[(2-ethoxy-2-oxoethyl)carbamoyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl}oxy)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-2-yl]formamido}acetate

IUPAC name

ethyl 2-{[(2S4aS6aS6bR12aS)-10-({6-[(2-ethoxy-2-oxoethyl)carbamoyl]-3-({6-[(2-ethoxy-2-oxoethyl)carbamoyl]-345-trihydroxyoxan-2-yl}oxy)-45-dihydroxyoxan-2-yl}oxy)-24a6a6b9912a-heptamethyl-13-oxo-12344a566a6b788a910111212a12b1314b-icosahydropicen-2-yl]formamido}acetate

SMILES

CCOC(CNC(C(C(C(C1O)O)O)OC1OC(C(C1O)O)C(OC(CC2)C(C)(C)C(CC[C@@]3(C)[C@](C)(CC[C@@](C)(CC4)C5C[C@@]4(C)C(NCC(OCC)=O)=O)C5=C4)[C@@]2(C)C3C4=O)OC1C(NCC(OCC)=O)=O)=O)=O

InChI

InChI=1S/C54H83N3O19/c1-11-70-32(59)24-55-44(67)40-36(63)35(62)39(66)46(74-40)76-42-38(65)37(64)41(45(68)56-25-33(60)71-12-2)75-47(42)73-31-15-16-52(8)30(49(31,4)5)14-17-54(10)43(52)29(58)22-27-28-23-51(7,48(69)57-26-34(61)72-13-3)19-18-50(28,6)20-21-53(27,54)9/h22,28,30-31,35-43,46-47,62-66H,11-21,23-26H2,1-10H3,(H,55,67)(H,56,68)(H,57,69)/t28?,30?,31?,35?,36?,37?,38?,39?,40?,41?,42?,43?,46?,47?,50-,51+,52+,53-,54-/m1/s1

InChI Key

XFDSQINNWSUHNJ-VRNZYKKYSA-N

MDL Number (MFCD)

MFCD00808518

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

1078.26

Hydrogen Bond Acceptors Count

26.00

Hydrogen Bond Donors Count

8.00

Rotatable Bond Count

22.00

Number of Nitrogen and Oxygen Atoms

22

Partition Coefficient, logP

2.552

Distribution Coefficient, logD

2.552

Water Solubility, LogSw

-3.02

Polar Surface Area

256.240

Acid Dissociation Constant (pKa)

11.77

Base Dissociation Constant (pKb)

-1.89

Number of Chiral Centers

19.00

Percent sp3 carbon bonding

83.30

N016-0074 in Drug Discovery

Included in Screening Libraries

3CLpro Library (4801 compounds)

CORONAVIRUS Library (20774 compounds)

Regenerative Medicine Focused Library (23016 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

References: we are preparing a list of scientific research reports with N016-0074 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of N016-0074 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for N016-0074
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for N016-0074
  • 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 N016-0074 available by request