N016-0004 Screening compound: 1,5-dibutyl 2-{[10-({6-[(1,5-dibutoxy-1,5-dioxopentan-2-yl)carbamoyl]-3-({6-[(1,5-dibutoxy-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

N016-0004 Screening compound: 1,5-dibutyl 2-{[10-({6-[(1,5-dibutoxy-1,5-dioxopentan-2-yl)carbamoyl]-3-({6-[(1,5-dibutoxy-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
N016-0004 Screening compound: 1,5-dibutyl 2-{[10-({6-[(1,5-dibutoxy-1,5-dioxopentan-2-yl)carbamoyl]-3-({6-[(1,5-dibutoxy-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 N016-0004
1,5-dibutyl 2-{[10-({6-[(1,5-dibutoxy-1,5-dioxopentan-2-yl)carbamoyl]-3-({6-[(1,5-dibutoxy-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

N016-0004

Molecular Formula

C81H131N3O25 (C81 H131 N3 O25)

Compound Name

1,5-dibutyl 2-{[10-({6-[(1,5-dibutoxy-1,5-dioxopentan-2-yl)carbamoyl]-3-({6-[(1,5-dibutoxy-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-dibutyl 2-{[(2S4aS6aS6bR12aS)-10-({6-[(15-dibutoxy-15-dioxopentan-2-yl)carbamoyl]-3-({6-[(15-dibutoxy-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

CCCCOC(CCC(C(OCCCC)=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(CCC(OCCCC)=O)C(OCCCC)=O)=O)C5=C4)[C@@]2(C)C3C4=O)OC1C(NC(CCC(OCCCC)=O)C(OCCCC)=O)=O)=O)=O

InChI

InChI=1S/C81H131N3O25/c1-14-20-40-100-56(86)29-26-50(70(96)103-43-23-17-4)82-68(94)64-60(90)59(89)63(93)73(107-64)109-66-62(92)61(91)65(69(95)83-51(71(97)104-44-24-18-5)27-30-57(87)101-41-21-15-2)108-74(66)106-55-33-34-79(11)54(76(55,7)8)32-35-81(13)67(79)53(85)46-48-49-47-78(10,37-36-77(49,9)38-39-80(48,81)12)75(99)84-52(72(98)105-45-25-19-6)28-31-58(88)102-42-22-16-3/h46,49-52,54-55,59-67,73-74,89-93H,14-45,47H2,1-13H3,(H,82,94)(H,83,95)(H,84,99)/t49?,50?,51?,52?,54?,55?,59?,60?,61?,62?,63?,64?,65?,66?,67?,73?,74?,77-,78+,79+,80-,81-/m1/s1

InChI Key

QAAHAFKVIVRXCX-QZBDRXDHSA-N

MDL Number (MFCD)

MFCD00808487

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

1546.94

Hydrogen Bond Acceptors Count

35.00

Hydrogen Bond Donors Count

8.00

Rotatable Bond Count

49.00

Number of Nitrogen and Oxygen Atoms

28

Partition Coefficient, logP

10.185

Distribution Coefficient, logD

10.185

Water Solubility, LogSw

-5.76

Polar Surface Area

319.157

Acid Dissociation Constant (pKa)

11.77

Base Dissociation Constant (pKb)

-1.40

Number of Chiral Centers

22.00

Percent sp3 carbon bonding

85.20

N016-0004 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 N016-0004 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 N016-0004
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for N016-0004
  • 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 N016-0004 available by request