N016-0027 Screening compound: methyl 2-{[3,4-bis(acetyloxy)-6-({11-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]-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-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]oxan-2-yl]oxy}oxan-2-yl]formamido}-3-phenylpropanoate

N016-0027 Screening compound: methyl 2-{[3,4-bis(acetyloxy)-6-({11-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]-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-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]oxan-2-yl]oxy}oxan-2-yl]formamido}-3-phenylpropanoate
N016-0027 Screening compound: methyl 2-{[3,4-bis(acetyloxy)-6-({11-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]-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-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]oxan-2-yl]oxy}oxan-2-yl]formamido}-3-phenylpropanoate alternative view

Chemical Structure Depiction of ChemDiv screening compound N016-0027
methyl 2-{[3,4-bis(acetyloxy)-6-({11-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]-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-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]oxan-2-yl]oxy}oxan-2-yl]formamido}-3-phenylpropanoate

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

N016-0027

Molecular Formula

C82H105N3O24 (C82 H105 N3 O24)

Compound Name

methyl 2-{[3,4-bis(acetyloxy)-6-({11-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]-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-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]oxan-2-yl]oxy}oxan-2-yl]formamido}-3-phenylpropanoate

IUPAC name

methyl 2-[(6-{[(6aR6bS8aS11S14bS)-11-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]-446a6b8a1114b-heptamethyl-14-oxo-12344a566a6b788a910111212a1414a14b-icosahydropicen-3-yl]oxy}-34-bis(acetyloxy)-5-{[345-tris(acetyloxy)-6-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]oxan-2-yl]oxy}oxan-2-yl)formamido]-3-phenylpropanoate

SMILES

CC(C)(C(CC[C@@]1(C)[C@](C)(CC[C@@](C)(CC2)C3C[C@@]2(C)C(NC(Cc2ccccc2)C(OC)=O)=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(NC(Cc2ccccc2)C(OC)=O)=O)OC1C(NC(Cc1ccccc1)C(OC)=O)=O

InChI

InChI=1S/C82H105N3O24/c1-44(86)101-60-62(103-46(3)88)66(105-48(5)90)75(108-65(60)70(93)84-55(72(95)99-14)40-50-27-21-17-22-28-50)109-67-63(104-47(4)89)61(102-45(2)87)64(69(92)83-54(71(94)98-13)39-49-25-19-16-20-26-49)107-74(67)106-59-32-33-80(10)58(77(59,6)7)31-34-82(12)68(80)57(91)42-52-53-43-79(9,36-35-78(53,8)37-38-81(52,82)11)76(97)85-56(73(96)100-15)41-51-29-23-18-24-30-51/h16-30,42,53-56,58-68,74-75H,31-41,43H2,1-15H3,(H,83,92)(H,84,93)(H,85,97)/t53?,54?,55?,56?,58?,59?,60?,61?,62?,63?,64?,65?,66?,67?,68?,74?,75?,78-,79+,80+,81-,82-/m1/s1

InChI Key

JGKQZWODEYGXAN-QLBZFQBFSA-N

MDL Number (MFCD)

MFCD00808500

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

1516.74

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

7.870

Distribution Coefficient, logD

7.870

Water Solubility, LogSw

-5.89

Polar Surface Area

280.569

Acid Dissociation Constant (pKa)

12.34

Base Dissociation Constant (pKb)

-2.12

Number of Chiral Centers

22.00

Percent sp3 carbon bonding

61.00

N016-0027 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 N016-0027 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound N016-0027?
Check Price and Availability of N016-0027, 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 N016-0027 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for N016-0027
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for N016-0027
  • 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 N016-0027 available by request