N016-0023 Screening compound: ethyl 2-[(10-{[4,5-bis(acetyloxy)-6-[(1-ethoxy-4-methyl-1-oxopentan-2-yl)carbamoyl]-3-{[3,4,5-tris(acetyloxy)-6-[(1-ethoxy-4-methyl-1-oxopentan-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]-4-methylpentanoate

N016-0023 Screening compound: ethyl 2-[(10-{[4,5-bis(acetyloxy)-6-[(1-ethoxy-4-methyl-1-oxopentan-2-yl)carbamoyl]-3-{[3,4,5-tris(acetyloxy)-6-[(1-ethoxy-4-methyl-1-oxopentan-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]-4-methylpentanoate
N016-0023 Screening compound: ethyl 2-[(10-{[4,5-bis(acetyloxy)-6-[(1-ethoxy-4-methyl-1-oxopentan-2-yl)carbamoyl]-3-{[3,4,5-tris(acetyloxy)-6-[(1-ethoxy-4-methyl-1-oxopentan-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]-4-methylpentanoate alternative view

Chemical Structure Depiction of ChemDiv screening compound N016-0023
ethyl 2-[(10-{[4,5-bis(acetyloxy)-6-[(1-ethoxy-4-methyl-1-oxopentan-2-yl)carbamoyl]-3-{[3,4,5-tris(acetyloxy)-6-[(1-ethoxy-4-methyl-1-oxopentan-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]-4-methylpentanoate

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

N016-0023

Molecular Formula

C76H117N3O24 (C76 H117 N3 O24)

Compound Name

ethyl 2-[(10-{[4,5-bis(acetyloxy)-6-[(1-ethoxy-4-methyl-1-oxopentan-2-yl)carbamoyl]-3-{[3,4,5-tris(acetyloxy)-6-[(1-ethoxy-4-methyl-1-oxopentan-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]-4-methylpentanoate

IUPAC name

ethyl 2-{[(2S4aS6aS6bR12aS)-10-{[45-bis(acetyloxy)-6-[(1-ethoxy-4-methyl-1-oxopentan-2-yl)carbamoyl]-3-{[345-tris(acetyloxy)-6-[(1-ethoxy-4-methyl-1-oxopentan-2-yl)carbamoyl]oxan-2-yl]oxy}oxan-2-yl]oxy}-24a6a6b9912a-heptamethyl-13-oxo-12344a566a6b788a910111212a12b1314b-icosahydropicen-2-yl]formamido}-4-methylpentanoate

SMILES

CCOC(C(CC(C)C)NC(C(C(C(C1OC(C(C(C2OC(C)=O)OC(C)=O)OC(C)=O)OC2C(NC(CC(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(CC(C)C)C(OCC)=O)=O)C4=C3)[C@@]1(C)C2C3=O)=O)=O

InChI

InChI=1S/C76H117N3O24/c1-22-92-65(88)48(33-38(4)5)77-63(86)58-55(96-42(11)81)57(98-44(13)83)61(103-69-60(99-45(14)84)56(97-43(12)82)54(95-41(10)80)59(102-69)64(87)78-49(34-39(6)7)66(89)93-23-2)68(101-58)100-53-26-27-74(19)52(71(53,15)16)25-28-76(21)62(74)51(85)36-46-47-37-73(18,30-29-72(47,17)31-32-75(46,76)20)70(91)79-50(35-40(8)9)67(90)94-24-3/h36,38-40,47-50,52-62,68-69H,22-35,37H2,1-21H3,(H,77,86)(H,78,87)(H,79,91)/t47?,48?,49?,50?,52?,53?,54?,55?,56?,57?,58?,59?,60?,61?,62?,68?,69?,72-,73+,74+,75-,76-/m1/s1

InChI Key

FQXTUFIGGCDDBD-WXLFHPQWSA-N

MDL Number (MFCD)

MFCD00808496

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

1456.77

Hydrogen Bond Acceptors Count

36.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

38.00

Number of Nitrogen and Oxygen Atoms

27

Partition Coefficient, logP

8.876

Distribution Coefficient, logD

8.875

Water Solubility, LogSw

-5.82

Polar Surface Area

280.124

Acid Dissociation Constant (pKa)

12.15

Base Dissociation Constant (pKb)

-1.53

Number of Chiral Centers

22.00

Percent sp3 carbon bonding

81.60

N016-0023 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 N016-0023 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 N016-0023
ChemDiv sends parcels with Express services (UPS, WC).
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Delivery formats for N016-0023
  • 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 N016-0023 available by request