N016-0048 Screening compound: methyl 3,4-bis(acetyloxy)-6-{[11-(methoxycarbonyl)-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-(methoxycarbonyl)oxan-2-yl]oxy}oxane-2-carboxylate

N016-0048 Screening compound: methyl 3,4-bis(acetyloxy)-6-{[11-(methoxycarbonyl)-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-(methoxycarbonyl)oxan-2-yl]oxy}oxane-2-carboxylate
N016-0048 Screening compound: methyl 3,4-bis(acetyloxy)-6-{[11-(methoxycarbonyl)-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-(methoxycarbonyl)oxan-2-yl]oxy}oxane-2-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound N016-0048
methyl 3,4-bis(acetyloxy)-6-{[11-(methoxycarbonyl)-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-(methoxycarbonyl)oxan-2-yl]oxy}oxane-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

N016-0048

Molecular Formula

C55H78O21 (C55 H78 O21)

Compound Name

methyl 3,4-bis(acetyloxy)-6-{[11-(methoxycarbonyl)-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-(methoxycarbonyl)oxan-2-yl]oxy}oxane-2-carboxylate

IUPAC name

methyl 6-{[(6aR6bS8aS11S14bS)-11-(methoxycarbonyl)-446a6b8a1114b-heptamethyl-14-oxo-12344a566a6b788a910111212a1414a14b-icosahydropicen-3-yl]oxy}-34-bis(acetyloxy)-5-{[345-tris(acetyloxy)-6-(methoxycarbonyl)oxan-2-yl]oxy}oxane-2-carboxylate

SMILES

CC(C)(C(CC[C@@]1(C)[C@](C)(CC[C@@](C)(CC2)C3C[C@@]2(C)C(OC)=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(OC)=O)OC1C(OC)=O

InChI

InChI=1S/C55H78O21/c1-26(56)68-36-38(70-28(3)58)42(72-30(5)60)48(75-41(36)46(63)66-14)76-43-39(71-29(4)59)37(69-27(2)57)40(45(62)65-13)74-47(43)73-35-17-18-53(10)34(50(35,6)7)16-19-55(12)44(53)33(61)24-31-32-25-52(9,49(64)67-15)21-20-51(32,8)22-23-54(31,55)11/h24,32,34-44,47-48H,16-23,25H2,1-15H3/t32?,34?,35?,36?,37?,38?,39?,40?,41?,42?,43?,44?,47?,48?,51-,52+,53+,54-,55-/m1/s1

InChI Key

GBGNHQGRWGJVAE-XBCHRGKOSA-N

MDL Number (MFCD)

MFCD00808506

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

1075.21

Hydrogen Bond Acceptors Count

30.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

20.00

Number of Nitrogen and Oxygen Atoms

21

Partition Coefficient, logP

5.920

Distribution Coefficient, logD

5.920

Water Solubility, LogSw

-5.56

Polar Surface Area

208.438

Acid Dissociation Constant (pKa)

20.75

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

19.00

Percent sp3 carbon bonding

80.00

N016-0048 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 N016-0048 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 N016-0048
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for N016-0048
  • 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 N016-0048 available by request