N016-0020 Screening compound: methyl 2-[(10-{[4,5-bis(acetyloxy)-6-{[1-methoxy-4-(methylsulfanyl)-1-oxobutan-2-yl]carbamoyl}-3-{[3,4,5-tris(acetyloxy)-6-{[1-methoxy-4-(methylsulfanyl)-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]-4-(methylsulfanyl)butanoate

N016-0020 Screening compound: methyl 2-[(10-{[4,5-bis(acetyloxy)-6-{[1-methoxy-4-(methylsulfanyl)-1-oxobutan-2-yl]carbamoyl}-3-{[3,4,5-tris(acetyloxy)-6-{[1-methoxy-4-(methylsulfanyl)-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]-4-(methylsulfanyl)butanoate
N016-0020 Screening compound: methyl 2-[(10-{[4,5-bis(acetyloxy)-6-{[1-methoxy-4-(methylsulfanyl)-1-oxobutan-2-yl]carbamoyl}-3-{[3,4,5-tris(acetyloxy)-6-{[1-methoxy-4-(methylsulfanyl)-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]-4-(methylsulfanyl)butanoate alternative view

Chemical Structure Depiction of ChemDiv screening compound N016-0020
methyl 2-[(10-{[4,5-bis(acetyloxy)-6-{[1-methoxy-4-(methylsulfanyl)-1-oxobutan-2-yl]carbamoyl}-3-{[3,4,5-tris(acetyloxy)-6-{[1-methoxy-4-(methylsulfanyl)-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]-4-(methylsulfanyl)butanoate

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

N016-0020

Molecular Formula

C70H105N3O24S3 (C70 H105 N3 O24 S3)

Compound Name

methyl 2-[(10-{[4,5-bis(acetyloxy)-6-{[1-methoxy-4-(methylsulfanyl)-1-oxobutan-2-yl]carbamoyl}-3-{[3,4,5-tris(acetyloxy)-6-{[1-methoxy-4-(methylsulfanyl)-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]-4-(methylsulfanyl)butanoate

IUPAC name

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

SMILES

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

InChI

InChI=1S/C70H105N3O24S3/c1-35(74)89-48-50(91-37(3)76)54(93-39(5)78)63(96-53(48)58(81)72-43(22-31-99-17)60(83)87-14)97-55-51(92-38(4)77)49(90-36(2)75)52(57(80)71-42(21-30-98-16)59(82)86-13)95-62(55)94-47-20-24-68(10)46(65(47,6)7)19-25-70(12)56(68)45(79)33-40-41-34-67(9,27-26-66(41,8)28-29-69(40,70)11)64(85)73-44(23-32-100-18)61(84)88-15/h33,41-44,46-56,62-63H,19-32,34H2,1-18H3,(H,71,80)(H,72,81)(H,73,85)/t41?,42?,43?,44?,46?,47?,48?,49?,50?,51?,52?,53?,54?,55?,56?,62?,63?,66-,67+,68+,69-,70-/m1/s1

InChI Key

QVMMRINATLSFTK-XASREQHBSA-N

MDL Number (MFCD)

MFCD00808494

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

1468.81

Hydrogen Bond Acceptors Count

39.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

38.00

Number of Nitrogen and Oxygen Atoms

27

Partition Coefficient, logP

5.246

Distribution Coefficient, logD

5.246

Water Solubility, LogSw

-5.20

Polar Surface Area

281.384

Acid Dissociation Constant (pKa)

13.48

Base Dissociation Constant (pKb)

-1.36

Number of Chiral Centers

22.00

Percent sp3 carbon bonding

80.00

N016-0020 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 N016-0020 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 N016-0020
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for N016-0020
  • 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 N016-0020 available by request