N016-0042 Screening compound: 1,5-dimethyl 2-{[10-({6-[(1,5-dimethoxy-1,5-dioxopentan-2-yl)carbamoyl]-3-({6-[(1,5-dimethoxy-1,5-dioxopentan-2-yl)carbamoyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-4,5-dihydroxyoxan-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}pentanedioate

N016-0042 Screening compound: 1,5-dimethyl 2-{[10-({6-[(1,5-dimethoxy-1,5-dioxopentan-2-yl)carbamoyl]-3-({6-[(1,5-dimethoxy-1,5-dioxopentan-2-yl)carbamoyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-4,5-dihydroxyoxan-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}pentanedioate
N016-0042 Screening compound: 1,5-dimethyl 2-{[10-({6-[(1,5-dimethoxy-1,5-dioxopentan-2-yl)carbamoyl]-3-({6-[(1,5-dimethoxy-1,5-dioxopentan-2-yl)carbamoyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-4,5-dihydroxyoxan-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}pentanedioate alternative view

Chemical Structure Depiction of ChemDiv screening compound N016-0042
1,5-dimethyl 2-{[10-({6-[(1,5-dimethoxy-1,5-dioxopentan-2-yl)carbamoyl]-3-({6-[(1,5-dimethoxy-1,5-dioxopentan-2-yl)carbamoyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-4,5-dihydroxyoxan-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}pentanedioate

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

N016-0042

Molecular Formula

C63H95N3O25 (C63 H95 N3 O25)

Compound Name

1,5-dimethyl 2-{[10-({6-[(1,5-dimethoxy-1,5-dioxopentan-2-yl)carbamoyl]-3-({6-[(1,5-dimethoxy-1,5-dioxopentan-2-yl)carbamoyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-4,5-dihydroxyoxan-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}pentanedioate

IUPAC name

15-dimethyl 2-{[(2S4aS6aS6bR12aS)-10-({6-[(15-dimethoxy-15-dioxopentan-2-yl)carbamoyl]-3-({6-[(15-dimethoxy-15-dioxopentan-2-yl)carbamoyl]-345-trihydroxyoxan-2-yl}oxy)-45-dihydroxyoxan-2-yl}oxy)-24a6a6b9912a-heptamethyl-13-oxo-12344a566a6b788a910111212a12b1314b-icosahydropicen-2-yl]formamido}pentanedioate

SMILES

CC(C)(C(CC[C@@]1(C)[C@](C)(CC[C@@](C)(CC2)C3C[C@@]2(C)C(NC(CCC(OC)=O)C(OC)=O)=O)C3=C2)[C@](C)(CC3)C1C2=O)C3OC(C(C(C1O)O)OC(C(C(C2O)O)O)OC2C(NC(CCC(OC)=O)C(OC)=O)=O)OC1C(NC(CCC(OC)=O)C(OC)=O)=O

InChI

InChI=1S/C63H95N3O25/c1-58(2)36-20-23-63(7)49(35(67)28-30-31-29-60(4,25-24-59(31,3)26-27-62(30,63)6)57(81)66-34(54(80)87-13)16-19-40(70)84-10)61(36,5)22-21-37(58)88-56-48(44(74)43(73)47(90-56)51(77)65-33(53(79)86-12)15-18-39(69)83-9)91-55-45(75)41(71)42(72)46(89-55)50(76)64-32(52(78)85-11)14-17-38(68)82-8/h28,31-34,36-37,41-49,55-56,71-75H,14-27,29H2,1-13H3,(H,64,76)(H,65,77)(H,66,81)/t31?,32?,33?,34?,36?,37?,41?,42?,43?,44?,45?,46?,47?,48?,49?,55?,56?,59-,60+,61+,62-,63-/m1/s1

InChI Key

FIUAWIPUZBNQLS-QCQHLZHHSA-N

MDL Number (MFCD)

MFCD00808503

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

1294.45

Hydrogen Bond Acceptors Count

35.00

Hydrogen Bond Donors Count

8.00

Rotatable Bond Count

31.00

Number of Nitrogen and Oxygen Atoms

28

Partition Coefficient, logP

1.632

Distribution Coefficient, logD

1.632

Water Solubility, LogSw

-2.24

Polar Surface Area

319.914

Acid Dissociation Constant (pKa)

11.77

Base Dissociation Constant (pKb)

-1.19

Number of Chiral Centers

22.00

Percent sp3 carbon bonding

81.00

N016-0042 in Drug Discovery

Included in Screening Libraries

3CLpro Library (4801 compounds)

CORONAVIRUS Library (20774 compounds)

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:
  • Antiviral
  • Infections
  • Immune system
  • Antiviral
  • Infections
  • Immune system
  • 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 N016-0042 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.
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Delivery formats for N016-0042
  • 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 N016-0042 available by request