8019-9916 Screening compound: (2E)-7-hydroxy-2-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methylidene]-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-one

8019-9916 Screening compound: (2E)-7-hydroxy-2-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methylidene]-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-one
8019-9916 Screening compound: (2E)-7-hydroxy-2-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methylidene]-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 8019-9916
(2E)-7-hydroxy-2-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methylidene]-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-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

8019-9916

Molecular Formula

C28H36O5 (C28 H36 O5)

Compound Name

(2E)-7-hydroxy-2-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methylidene]-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-one

IUPAC name

(2E5aS9aS11aS)-7-hydroxy-2-[(7-methoxy-2H-13-benzodioxol-5-yl)methylidene]-9a11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-one

SMILES

C[C@](CC1)(C(C/C2=C\c3cc(OC)c4OCOc4c3)C(CC3)C1[C@@](C)(CC1)[C@@H]3CC1O)C2=O

InChI

InChI=1S/C28H36O5/c1-27-8-6-19(29)14-18(27)4-5-20-21(27)7-9-28(2)22(20)13-17(26(28)30)10-16-11-23(31-3)25-24(12-16)32-15-33-25/h10-12,18-22,29H,4-9,13-15H2,1-3H3/t18-,19?,20?,21?,22?,27+,28+/m1/s1

InChI Key

OEXWBCUJBIXUNV-VNNAQMBYSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

452.59

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.488

Distribution Coefficient, logD

5.488

Water Solubility, LogSw

-5.54

Polar Surface Area

53.586

Acid Dissociation Constant (pKa)

17.22

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

7.00

Percent sp3 carbon bonding

67.90

8019-9916 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Regenerative Medicine Focused Library (23016 compounds)

Steroid-like Compounds (494 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 8019-9916 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8019-9916?
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What is the minimum amount of 8019-9916 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8019-9916
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8019-9916
  • 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 8019-9916 available by request