N016-0050 Screening compound: benzyl 3,4-bis(acetyloxy)-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)-5-{[3,4,5-tris(acetyloxy)-6-[(benzyloxy)carbonyl]oxan-2-yl]oxy}oxane-2-carboxylate

N016-0050 Screening compound: benzyl 3,4-bis(acetyloxy)-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)-5-{[3,4,5-tris(acetyloxy)-6-[(benzyloxy)carbonyl]oxan-2-yl]oxy}oxane-2-carboxylate
N016-0050 Screening compound: benzyl 3,4-bis(acetyloxy)-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)-5-{[3,4,5-tris(acetyloxy)-6-[(benzyloxy)carbonyl]oxan-2-yl]oxy}oxane-2-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound N016-0050
benzyl 3,4-bis(acetyloxy)-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)-5-{[3,4,5-tris(acetyloxy)-6-[(benzyloxy)carbonyl]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

N016-0050

Molecular Formula

C73H90O21 (C73 H90 O21)

Compound Name

benzyl 3,4-bis(acetyloxy)-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)-5-{[3,4,5-tris(acetyloxy)-6-[(benzyloxy)carbonyl]oxan-2-yl]oxy}oxane-2-carboxylate

IUPAC name

benzyl 6-{[(6aR6bS8aS11S14bS)-11-[(benzyloxy)carbonyl]-446a6b8a1114b-heptamethyl-14-oxo-12344a566a6b788a910111212a1414a14b-icosahydropicen-3-yl]oxy}-34-bis(acetyloxy)-5-{[345-tris(acetyloxy)-6-[(benzyloxy)carbonyl]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(OCc2ccccc2)=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(OCc2ccccc2)=O)OC1C(OCc1ccccc1)=O

InChI

InChI=1S/C73H90O21/c1-41(74)86-54-56(88-43(3)76)60(90-45(5)78)66(93-59(54)64(81)84-39-47-24-18-14-19-25-47)94-61-57(89-44(4)77)55(87-42(2)75)58(63(80)83-38-46-22-16-13-17-23-46)92-65(61)91-53-29-30-71(10)52(68(53,6)7)28-31-73(12)62(71)51(79)36-49-50-37-70(9,33-32-69(50,8)34-35-72(49,73)11)67(82)85-40-48-26-20-15-21-27-48/h13-27,36,50,52-62,65-66H,28-35,37-40H2,1-12H3/t50?,52?,53?,54?,55?,56?,57?,58?,59?,60?,61?,62?,65?,66?,69-,70+,71+,72-,73-/m1/s1

InChI Key

FJLSLKWZCAMDOM-MIDGHGIPSA-N

MDL Number (MFCD)

MFCD00808507

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

1303.51

Hydrogen Bond Acceptors Count

30.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

26.00

Number of Nitrogen and Oxygen Atoms

21

Partition Coefficient, logP

10.778

Distribution Coefficient, logD

10.778

Water Solubility, LogSw

-5.95

Polar Surface Area

207.490

Acid Dissociation Constant (pKa)

20.75

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

19.00

Percent sp3 carbon bonding

60.30

N016-0050 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)

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
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with N016-0050 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound N016-0050?
Check Price and Availability of N016-0050, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of N016-0050 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for N016-0050
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for N016-0050
  • 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 N016-0050 available by request