0449-0140 Screening compound: 4-{7-[(3,4-dihydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-3a-hydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl}-2,5-dihydrofuran-2-one

0449-0140 Screening compound: 4-{7-[(3,4-dihydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-3a-hydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl}-2,5-dihydrofuran-2-one
0449-0140 Screening compound: 4-{7-[(3,4-dihydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-3a-hydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl}-2,5-dihydrofuran-2-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 0449-0140
4-{7-[(3,4-dihydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-3a-hydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl}-2,5-dihydrofuran-2-one

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

0449-0140

Molecular Formula

C35H54O13 (C35 H54 O13)

Compound Name

4-{7-[(3,4-dihydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-3a-hydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl}-2,5-dihydrofuran-2-one

IUPAC name

4-[(3bR5aS9bS)-7-[(34-dihydroxy-6-methyl-5-{[345-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-3a-hydroxy-9a11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]-25-dihydrofuran-2-one

SMILES

CC(C(C(C1O)O)OC(C(C2O)O)OC(CO)C2O)OC1OC(CC1)C[C@H](CC2)C1(C)[C@@H](CCC1(C)C(CC3)C(CO4)=CC4=O)[C@@H]2C13O

InChI

InChI=1S/C35H54O13/c1-16-30(48-32-28(41)26(39)25(38)23(14-36)47-32)27(40)29(42)31(45-16)46-19-6-9-33(2)18(13-19)4-5-22-21(33)7-10-34(3)20(8-11-35(22,34)43)17-12-24(37)44-15-17/h12,16,18-23,25-32,36,38-43H,4-11,13-15H2,1-3H3/t16?,18-,19?,20?,21-,22-,23?,25?,26?,27?,28?,29?,30?,31?,32?,33?,34?,35?/m1/s1

InChI Key

OQZGLOBKVNEEPK-NRTLYDNCSA-N

MDL Number (MFCD)

MFCD00808428

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

682.81

Hydrogen Bond Acceptors Count

14.00

Hydrogen Bond Donors Count

7.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

13

Partition Coefficient, logP

0.122

Distribution Coefficient, logD

0.122

Water Solubility, LogSw

-2.84

Polar Surface Area

163.339

Acid Dissociation Constant (pKa)

11.77

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

18.00

Percent sp3 carbon bonding

91.40

0449-0140 in Drug Discovery

Included in Screening Libraries

Frequent Hitters Library (7624 compounds)

Regenerative Medicine Focused Library (23016 compounds)

Steroid-like Compounds (494 compounds)

Natural Compounds Library (353 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with 0449-0140 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 0449-0140?
Check Price and Availability of 0449-0140, 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 0449-0140 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 0449-0140
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 0449-0140
  • 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 0449-0140 available by request