N016-0063 Screening compound: 1,4-dimethyl 2-{[10-({6-[(1,4-dimethoxy-1,4-dioxobutan-2-yl)carbamoyl]-3-({6-[(1,4-dimethoxy-1,4-dioxobutan-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}butanedioate

N016-0063 Screening compound: 1,4-dimethyl 2-{[10-({6-[(1,4-dimethoxy-1,4-dioxobutan-2-yl)carbamoyl]-3-({6-[(1,4-dimethoxy-1,4-dioxobutan-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}butanedioate
N016-0063 Screening compound: 1,4-dimethyl 2-{[10-({6-[(1,4-dimethoxy-1,4-dioxobutan-2-yl)carbamoyl]-3-({6-[(1,4-dimethoxy-1,4-dioxobutan-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}butanedioate alternative view

Chemical Structure Depiction of ChemDiv screening compound N016-0063
1,4-dimethyl 2-{[10-({6-[(1,4-dimethoxy-1,4-dioxobutan-2-yl)carbamoyl]-3-({6-[(1,4-dimethoxy-1,4-dioxobutan-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}butanedioate

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

N016-0063

Molecular Formula

C60H89N3O25 (C60 H89 N3 O25)

Compound Name

1,4-dimethyl 2-{[10-({6-[(1,4-dimethoxy-1,4-dioxobutan-2-yl)carbamoyl]-3-({6-[(1,4-dimethoxy-1,4-dioxobutan-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}butanedioate

IUPAC name

14-dimethyl 2-{[(2S4aS6aS6bR12aS)-10-({6-[(14-dimethoxy-14-dioxobutan-2-yl)carbamoyl]-3-({6-[(14-dimethoxy-14-dioxobutan-2-yl)carbamoyl]-345-trihydroxyoxan-2-yl}oxy)-45-dihydroxyoxan-2-yl}oxy)-24a6a6b9912a-heptamethyl-13-oxo-12344a566a6b788a910111212a12b1314b-icosahydropicen-2-yl]formamido}butanedioate

SMILES

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

InChI

InChI=1S/C60H89N3O25/c1-55(2)33-14-17-60(7)46(32(64)22-27-28-26-57(4,19-18-56(28,3)20-21-59(27,60)6)54(78)63-31(51(77)84-13)25-37(67)81-10)58(33,5)16-15-34(55)85-53-45(41(71)40(70)44(87-53)48(74)62-30(50(76)83-12)24-36(66)80-9)88-52-42(72)38(68)39(69)43(86-52)47(73)61-29(49(75)82-11)23-35(65)79-8/h22,28-31,33-34,38-46,52-53,68-72H,14-21,23-26H2,1-13H3,(H,61,73)(H,62,74)(H,63,78)/t28?,29?,30?,31?,33?,34?,38?,39?,40?,41?,42?,43?,44?,45?,46?,52?,53?,56-,57+,58+,59-,60-/m1/s1

InChI Key

MUXUTYDFBZFEKV-HXYZGGASSA-N

MDL Number (MFCD)

MFCD00808512

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

1252.37

Hydrogen Bond Acceptors Count

35.00

Hydrogen Bond Donors Count

8.00

Rotatable Bond Count

28.00

Number of Nitrogen and Oxygen Atoms

28

Partition Coefficient, logP

0.481

Distribution Coefficient, logD

0.481

Water Solubility, LogSw

-1.79

Polar Surface Area

319.914

Acid Dissociation Constant (pKa)

11.77

Base Dissociation Constant (pKb)

-2.34

Number of Chiral Centers

22.00

Percent sp3 carbon bonding

80.00

N016-0063 in Drug Discovery

Included in Screening Libraries

Regenerative Medicine Focused Library (23016 compounds)

Natural Compounds Library (353 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Musculoskeletal
  • Digestive system
  • Hemic and lymphatic
  • Cardiovascular
  • Skin
  • wounds

References: we are preparing a list of scientific research reports with N016-0063 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 N016-0063
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for N016-0063
  • 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 N016-0063 available by request