0449-0090 Screening compound: 9,13b-dihydroxy-3a-methyl-3-(5-oxo-2,5-dihydrofuran-3-yl)-hexadecahydro-1H-cyclodeca[e]indene-6,11-dione

0449-0090 Screening compound: 9,13b-dihydroxy-3a-methyl-3-(5-oxo-2,5-dihydrofuran-3-yl)-hexadecahydro-1H-cyclodeca[e]indene-6,11-dione
0449-0090 Screening compound: 9,13b-dihydroxy-3a-methyl-3-(5-oxo-2,5-dihydrofuran-3-yl)-hexadecahydro-1H-cyclodeca[e]indene-6,11-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 0449-0090
9,13b-dihydroxy-3a-methyl-3-(5-oxo-2,5-dihydrofuran-3-yl)-hexadecahydro-1H-cyclodeca[e]indene-6,11-dione

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

0449-0090

Molecular Formula

C22H30O6 (C22 H30 O6)

Compound Name

9,13b-dihydroxy-3a-methyl-3-(5-oxo-2,5-dihydrofuran-3-yl)-hexadecahydro-1H-cyclodeca[e]indene-6,11-dione

IUPAC name

(5aS13aR)-913b-dihydroxy-3a-methyl-3-(5-oxo-25-dihydrofuran-3-yl)-hexadecahydro-1H-cyclodeca[e]indene-611-dione

SMILES

CC(CC[C@H]([C@@H]1CCC(CC(CC2)O)=O)C2=O)(C(CC2)C(CO3)=CC3=O)C12O

InChI

InChI=1S/C22H30O6/c1-21-8-6-16-18(4-2-14(23)11-15(24)3-5-19(16)25)22(21,27)9-7-17(21)13-10-20(26)28-12-13/h10,15-18,24,27H,2-9,11-12H2,1H3/t15?,16-,17?,18+,21?,22?/m1/s1

InChI Key

PZRKPEWWTNTXAD-VJABTXSGSA-N

MDL Number (MFCD)

MFCD02656685

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

390.48

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

1.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

0.354

Distribution Coefficient, logD

0.354

Water Solubility, LogSw

-2.70

Polar Surface Area

80.258

Acid Dissociation Constant (pKa)

17.04

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

6.00

Percent sp3 carbon bonding

77.27

0449-0090 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

Frequent Hitters Library (7624 compounds)

Regenerative Medicine Focused Library (23016 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
Structure:
  • Pool

References: we are preparing a list of scientific research reports with 0449-0090 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 0449-0090?
Check Price and Availability of 0449-0090, 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 0449-0090 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 0449-0090
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 0449-0090
  • 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 0449-0090 available by request