N016-0062 Screening compound: methyl 2-{[10-({4,5-dihydroxy-6-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]-3-({3,4,5-trihydroxy-6-[(1-methoxy-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

N016-0062 Screening compound: methyl 2-{[10-({4,5-dihydroxy-6-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]-3-({3,4,5-trihydroxy-6-[(1-methoxy-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
N016-0062 Screening compound: methyl 2-{[10-({4,5-dihydroxy-6-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]-3-({3,4,5-trihydroxy-6-[(1-methoxy-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 N016-0062
methyl 2-{[10-({4,5-dihydroxy-6-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]-3-({3,4,5-trihydroxy-6-[(1-methoxy-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

N016-0062

Molecular Formula

C60H95N3O19 (C60 H95 N3 O19)

Compound Name

methyl 2-{[10-({4,5-dihydroxy-6-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]-3-({3,4,5-trihydroxy-6-[(1-methoxy-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

methyl 2-{[(2S4aS6aS6bR12aS)-10-({45-dihydroxy-6-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]-3-({345-trihydroxy-6-[(1-methoxy-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

CC(C)C(C(OC)=O)NC(C(C(C(C1O)O)O)OC1OC(C(C1O)O)C(OC(CC2)C(C)(C)C(CC[C@@]3(C)[C@](C)(CC[C@@](C)(CC4)C5C[C@@]4(C)C(NC(C(C)C)C(OC)=O)=O)C5=C4)[C@@]2(C)C3C4=O)OC1C(NC(C(C)C)C(OC)=O)=O)=O

InChI

InChI=1S/C60H95N3O19/c1-27(2)35(49(72)76-14)61-47(70)43-39(66)38(65)42(69)52(80-43)82-45-41(68)40(67)44(48(71)62-36(28(3)4)50(73)77-15)81-53(45)79-34-18-19-58(11)33(55(34,7)8)17-20-60(13)46(58)32(64)25-30-31-26-57(10,22-21-56(31,9)23-24-59(30,60)12)54(75)63-37(29(5)6)51(74)78-16/h25,27-29,31,33-46,52-53,65-69H,17-24,26H2,1-16H3,(H,61,70)(H,62,71)(H,63,75)/t31?,33?,34?,35?,36?,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?,52?,53?,56-,57+,58+,59-,60-/m1/s1

InChI Key

QQANTDQGINANND-PIJGRRFWSA-N

MDL Number (MFCD)

MFCD00808511

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

1162.42

Hydrogen Bond Acceptors Count

26.00

Hydrogen Bond Donors Count

8.00

Rotatable Bond Count

22.00

Number of Nitrogen and Oxygen Atoms

22

Partition Coefficient, logP

5.356

Distribution Coefficient, logD

5.356

Water Solubility, LogSw

-5.26

Polar Surface Area

257.342

Acid Dissociation Constant (pKa)

11.77

Base Dissociation Constant (pKb)

-0.99

Number of Chiral Centers

22.00

Percent sp3 carbon bonding

85.00

N016-0062 in Drug Discovery

Included in Screening Libraries

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:
  • 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 N016-0062 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 N016-0062
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for N016-0062
  • 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 N016-0062 available by request