8005-2479 Screening compound: 5-(tert-butyl) 1-{2-[(6S,10R,13R,17R)-12,17-dihydroxy-6,10,13-trimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl} 2-[(tert-butoxycarbonyl)amino]pentanedioate

8005-2479 Screening compound: 5-(tert-butyl) 1-{2-[(6S,10R,13R,17R)-12,17-dihydroxy-6,10,13-trimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl} 2-[(tert-butoxycarbonyl)amino]pentanedioate
8005-2479 Screening compound: 5-(tert-butyl) 1-{2-[(6S,10R,13R,17R)-12,17-dihydroxy-6,10,13-trimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl} 2-[(tert-butoxycarbonyl)amino]pentanedioate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8005-2479
5-(tert-butyl) 1-{2-[(6S,10R,13R,17R)-12,17-dihydroxy-6,10,13-trimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl} 2-[(tert-butoxycarbonyl)amino]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

8005-2479

Molecular Formula

C36H53NO10 (C36 H53 NO10)

Compound Name

5-(tert-butyl) 1-{2-[(6S,10R,13R,17R)-12,17-dihydroxy-6,10,13-trimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl} 2-[(tert-butoxycarbonyl)amino]pentanedioate

IUPAC name

1-{2-[(1R5S9aR11aR)-111-dihydroxy-59a11a-trimethyl-7-oxo-1H2H3H3aH3bH4H5H7H9aH9bH10H11H11aH-cyclopenta[a]phenanthren-1-yl]-2-oxoethyl} 5-tert-butyl 2-{[(tert-butoxy)carbonyl]amino}pentanedioate

SMILES

C[C@@H](CC(C(CC1)[C@](C)(C(C2)O)[C@]1(C(COC(C(CCC(OC(C)(C)C)=O)NC(OC(C)(C)C)=O)=O)=O)O)C2[C@@]1(C)C=C2)C1=CC2=O

InChI

InChI=1S/C36H53NO10/c1-20-16-22-23-13-15-36(44,35(23,9)27(39)18-25(22)34(8)14-12-21(38)17-24(20)34)28(40)19-45-30(42)26(37-31(43)47-33(5,6)7)10-11-29(41)46-32(2,3)4/h12,14,17,20,22-23,25-27,39,44H,10-11,13,15-16,18-19H2,1-9H3,(H,37,43)/t20-,22?,23?,25?,26?,27?,34-,35+,36-/m0/s1

InChI Key

YRXYASPDLJHFSQ-YYUUPFOESA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

659.82

Hydrogen Bond Acceptors Count

15.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

14.00

Number of Nitrogen and Oxygen Atoms

11

Partition Coefficient, logP

4.617

Distribution Coefficient, logD

4.617

Water Solubility, LogSw

-4.57

Polar Surface Area

129.673

Acid Dissociation Constant (pKa)

14.40

Base Dissociation Constant (pKb)

1.42

Number of Chiral Centers

9.00

Percent sp3 carbon bonding

75.00

References: we are preparing a list of scientific research reports with 8005-2479 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 8005-2479
ChemDiv sends parcels with Express services (UPS, WC).
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  • 2–4 weeks for large selections
Delivery formats for 8005-2479
  • 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 8005-2479 available by request