N039-0035 Screening compound: 3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl 10-{[3-({3,5-dihydroxy-6-methyl-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate

N039-0035 Screening compound: 3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl 10-{[3-({3,5-dihydroxy-6-methyl-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate
N039-0035 Screening compound: 3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl 10-{[3-({3,5-dihydroxy-6-methyl-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound N039-0035
3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl 10-{[3-({3,5-dihydroxy-6-methyl-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate

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

N039-0035

Molecular Formula

C58H94O25 (C58 H94 O25)

Compound Name

3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl 10-{[3-({3,5-dihydroxy-6-methyl-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate

IUPAC name

345-trihydroxy-6-({[345-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl 10-{[3-({35-dihydroxy-6-methyl-4-[(345-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-45-dihydroxyoxan-2-yl]oxy}-226a6b9912a-heptamethyl-12344a566a6b788a910111212a12b1314b-icosahydropicene-4a-carboxylate

SMILES

CC(C(C(C1O)OC(C(C2O)O)OCC2O)O)OC1OC(C1O)C(OC(CC2)C(C)(C)C(CC3)C2(C)C2C3(C)C(C)(CCC3(C4CC(C)(C)CC3)C(OC(C(C3O)O)OC(COC(C(C5O)O)OC(CO)C5O)C3O)=O)C4=CC2)OCC1O

InChI

InChI=1S/C58H94O25/c1-24-34(62)45(81-48-41(69)35(63)27(60)21-74-48)44(72)50(77-24)82-46-36(64)28(61)22-75-51(46)80-33-12-13-55(6)31(54(33,4)5)11-14-57(8)32(55)10-9-25-26-19-53(2,3)15-17-58(26,18-16-56(25,57)7)52(73)83-49-43(71)40(68)38(66)30(79-49)23-76-47-42(70)39(67)37(65)29(20-59)78-47/h9,24,26-51,59-72H,10-23H2,1-8H3

InChI Key

BGKLFKHHSFCDKC-UHFFFAOYSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

1191.37

Hydrogen Bond Acceptors Count

26.00

Hydrogen Bond Donors Count

14.00

Rotatable Bond Count

13.00

Number of Nitrogen and Oxygen Atoms

25

Partition Coefficient, logP

-1.218

Distribution Coefficient, logD

-1.218

Water Solubility, LogSw

-1.39

Polar Surface Area

313.358

Acid Dissociation Constant (pKa)

11.50

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

31.00

Percent sp3 carbon bonding

94.80

References: we are preparing a list of scientific research reports with N039-0035 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 N039-0035
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Delivery formats for N039-0035
  • 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 N039-0035 available by request