N016-0021 Screening compound: ethyl 2-[(10-{[4,5-bis(acetyloxy)-6-[(1-ethoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]-3-{[3,4,5-tris(acetyloxy)-6-[(1-ethoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]oxan-2-yl]oxy}oxan-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]-3-methylbutanoate

N016-0021 Screening compound: ethyl 2-[(10-{[4,5-bis(acetyloxy)-6-[(1-ethoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]-3-{[3,4,5-tris(acetyloxy)-6-[(1-ethoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]oxan-2-yl]oxy}oxan-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]-3-methylbutanoate
N016-0021 Screening compound: ethyl 2-[(10-{[4,5-bis(acetyloxy)-6-[(1-ethoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]-3-{[3,4,5-tris(acetyloxy)-6-[(1-ethoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]oxan-2-yl]oxy}oxan-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]-3-methylbutanoate alternative view

Chemical Structure Depiction of ChemDiv screening compound N016-0021
ethyl 2-[(10-{[4,5-bis(acetyloxy)-6-[(1-ethoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]-3-{[3,4,5-tris(acetyloxy)-6-[(1-ethoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]oxan-2-yl]oxy}oxan-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]-3-methylbutanoate

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

N016-0021

Molecular Formula

C73H111N3O24 (C73 H111 N3 O24)

Compound Name

ethyl 2-[(10-{[4,5-bis(acetyloxy)-6-[(1-ethoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]-3-{[3,4,5-tris(acetyloxy)-6-[(1-ethoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]oxan-2-yl]oxy}oxan-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]-3-methylbutanoate

IUPAC name

ethyl 2-{[(2S4aS6aS6bR12aS)-10-{[45-bis(acetyloxy)-6-[(1-ethoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]-3-{[345-tris(acetyloxy)-6-[(1-ethoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]oxan-2-yl]oxy}oxan-2-yl]oxy}-24a6a6b9912a-heptamethyl-13-oxo-12344a566a6b788a910111212a12b1314b-icosahydropicen-2-yl]formamido}-3-methylbutanoate

SMILES

CCOC(C(C(C)C)NC(C(C(C(C1OC(C(C(C2OC(C)=O)OC(C)=O)OC(C)=O)OC2C(NC(C(C)C)C(OCC)=O)=O)OC(C)=O)OC(C)=O)OC1OC(CC1)C(C)(C)C(CC[C@@]2(C)[C@](C)(CC[C@@](C)(CC3)C4C[C@@]3(C)C(NC(C(C)C)C(OCC)=O)=O)C4=C3)[C@@]1(C)C2C3=O)=O)=O

InChI

InChI=1S/C73H111N3O24/c1-22-89-62(85)48(35(4)5)74-60(83)55-52(93-39(11)78)54(95-41(13)80)58(100-66-57(96-42(14)81)53(94-40(12)79)51(92-38(10)77)56(99-66)61(84)75-49(36(6)7)63(86)90-23-2)65(98-55)97-47-26-27-71(19)46(68(47,15)16)25-28-73(21)59(71)45(82)33-43-44-34-70(18,30-29-69(44,17)31-32-72(43,73)20)67(88)76-50(37(8)9)64(87)91-24-3/h33,35-37,44,46-59,65-66H,22-32,34H2,1-21H3,(H,74,83)(H,75,84)(H,76,88)/t44?,46?,47?,48?,49?,50?,51?,52?,53?,54?,55?,56?,57?,58?,59?,65?,66?,69-,70+,71+,72-,73-/m1/s1

InChI Key

WAGJCDMGPOWSLM-SWWQPMCSSA-N

MDL Number (MFCD)

MFCD00808495

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

1414.69

Hydrogen Bond Acceptors Count

36.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

35.00

Number of Nitrogen and Oxygen Atoms

27

Partition Coefficient, logP

8.294

Distribution Coefficient, logD

8.294

Water Solubility, LogSw

-5.81

Polar Surface Area

279.289

Acid Dissociation Constant (pKa)

13.88

Base Dissociation Constant (pKb)

-1.44

Number of Chiral Centers

22.00

Percent sp3 carbon bonding

80.80

N016-0021 in Drug Discovery

Included in Screening Libraries

Natural Compounds Library (353 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with N016-0021 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 N016-0021
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for N016-0021
  • 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 N016-0021 available by request