8004-7101 Screening compound: (10${a},13${a},16${b})-16-{[(16${a})-3-(acetyloxy)-20-oxopregn-5-en-16-yl]dithio}-20-oxopregn-5-en-3-yl acetate

8004-7101 Screening compound: (10${a},13${a},16${b})-16-{[(16${a})-3-(acetyloxy)-20-oxopregn-5-en-16-yl]dithio}-20-oxopregn-5-en-3-yl acetate
8004-7101 Screening compound: (10${a},13${a},16${b})-16-{[(16${a})-3-(acetyloxy)-20-oxopregn-5-en-16-yl]dithio}-20-oxopregn-5-en-3-yl acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8004-7101
(10${a},13${a},16${b})-16-{[(16${a})-3-(acetyloxy)-20-oxopregn-5-en-16-yl]dithio}-20-oxopregn-5-en-3-yl acetate

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

8004-7101

Molecular Formula

C46H66O6S2 (C46 H66 O6 S2)

Compound Name

(10${a},13${a},16${b})-16-{[(16${a})-3-(acetyloxy)-20-oxopregn-5-en-16-yl]dithio}-20-oxopregn-5-en-3-yl acetate

IUPAC name

(2S9aS11aR)-2-{[(2R9aR11aS)-1-acetyl-7-(acetyloxy)-9a11a-dimethyl-1H2H3H3aH3bH4H6H7H8H9H9aH9bH10H11H11aH-cyclopenta[a]phenanthren-2-yl]disulfanyl}-1-acetyl-9a11a-dimethyl-1H2H3H3aH3bH4H6H7H8H9H9aH9bH10H11H11aH-cyclopenta[a]phenanthren-7-yl acetate

SMILES

C[C@@](CC1)(C(C[C@@H]2SS[C@H](CC3[C@]4(C)CCC5[C@@](C)(CCC(C6)OC(C)=O)C6=CCC35)C4C(C)=O)C3C1[C@](C)(CCC(C1)OC(C)=O)C1=CC3)C2C(C)=O

InChI

InChI=1S/C46H66O6S2/c1-25(47)41-39(23-37-33-11-9-29-21-31(51-27(3)49)13-17-43(29,5)35(33)15-19-45(37,41)7)53-54-40-24-38-34-12-10-30-22-32(52-28(4)50)14-18-44(30,6)36(34)16-20-46(38,8)42(40)26(2)48/h9-10,31-42H,11-24H2,1-8H3/t31?,32?,33?,34?,35?,36?,37?,38?,39-,40+,41?,42?,43+,44-,45+,46-

InChI Key

WTGBZFMOIHVDHS-DHBFMCQPSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

779.16

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

9.083

Distribution Coefficient, logD

9.083

Water Solubility, LogSw

-6.00

Polar Surface Area

68.790

Acid Dissociation Constant (pKa)

22.11

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

16.00

Percent sp3 carbon bonding

82.61

8004-7101 in Drug Discovery

Included in Screening Libraries

Regenerative Medicine Focused Library (23016 compounds)

Steroid-like Compounds (494 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Musculoskeletal
  • Digestive system
  • Hemic and lymphatic
  • Cardiovascular
  • Skin
  • wounds
  • Cardiovascular
  • Metabolic
  • Immune system
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with 8004-7101 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8004-7101?
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What is the minimum amount of 8004-7101 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8004-7101
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8004-7101
  • 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 8004-7101 available by request