0521-0012 Screening compound: Unable to name this structure

0521-0012 Screening compound: Unable to name this structure
0521-0012 Screening compound: Unable to name this structure alternative view

Chemical Structure Depiction of ChemDiv screening compound 0521-0012
Unable to name this structure

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

0521-0012

Molecular Formula

C46H61N2O10 (C46 H61 N2 O10)

Compound Name

Unable to name this structure

IUPAC name

(14R)-15-(2-{[(1S3bR9bS)-3a5a-dihydroxy-9a-(methoxycarbonyl)-11a-methyl-1-(5-oxo-25-dihydrofuran-3-yl)-hexadecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy}-2-oxoethyl)-13-ethyl-1418-dihydroxy-8-methyl-815-diazahexacyclo[14.2.1.0^{19}.0^{27}.0^{1015}.0^{1217}]nonadeca-2(7)35-trien-15-ium

SMILES

CCC(C(CC1[N+]2(CC(OC(CCC3([C@H](CCC4(C)[C@H](CC5)C(CO6)=CC6=O)[C@H](CC6)C45O)C(OC)=O)CC36O)=O)C3CC45c(cccc6)c6N(C)C14)C3C5O)[C@@H]2O

InChI

InChI=1S/C46H61N2O10/c1-5-26-27-19-33-38-44(31-8-6-7-9-32(31)47(38)3)21-34(37(27)39(44)51)48(33,40(26)52)22-36(50)58-25-10-16-45(41(53)56-4)29-11-14-42(2)28(24-18-35(49)57-23-24)13-17-46(42,55)30(29)12-15-43(45,54)20-25/h6-9,18,25-30,33-34,37-40,51-52,54-55H,5,10-17,19-23H2,1-4H3/q+1/t25?,26?,27?,28-,29+,30+,33?,34?,37?,38?,39?,40+,42?,43?,44?,45?,46?,48?/m1/s1

InChI Key

VTRDANCBYRZCRZ-KTDFFSPASA-N

MDL Number (MFCD)

MFCD00808437

Chemical and Physical Properties

Saltdata

Br-

Molecular Weight

802

Hydrogen Bond Acceptors Count

13.00

Hydrogen Bond Donors Count

4.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

12

Partition Coefficient, logP

2.571

Distribution Coefficient, logD

2.571

Water Solubility, LogSw

-3.68

Polar Surface Area

126.197

Acid Dissociation Constant (pKa)

15.99

Base Dissociation Constant (pKb)

2.46

Number of Chiral Centers

18.00

Percent sp3 carbon bonding

76.10

0521-0012 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

Regenerative Medicine Focused Library (23016 compounds)

Steroid-like Compounds (494 compounds)

Natural Compounds Library (353 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
  • 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 0521-0012 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 0521-0012?
Check Price and Availability of 0521-0012, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 0521-0012 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 0521-0012
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 0521-0012
  • 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 0521-0012 available by request