0449-0104 Screening compound: 4-{3a,7-dihydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl}-2,5-dihydrofuran-2-one
Chemical Structure Depiction of ChemDiv screening compound 0449-0104
4-{3a,7-dihydroxy-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
0449-0104
Molecular Formula
C23H34O4 (C23 H34 O4)
Compound Name
4-{3a,7-dihydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl}-2,5-dihydrofuran-2-one
IUPAC name
4-[(1S3bR9bS)-3a7-dihydroxy-9a11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]-25-dihydrofuran-2-one
SMILES
CC(CC[C@@H]([C@H]1CC2)C(C)(CC3)C2CC3O)([C@@H](CC2)C(CO3)=CC3=O)C12O
InChI Key
MDL Number (MFCD)
Chemical and Physical Properties
Saltdata
n/a
Molecular Weight
374.52
Hydrogen Bond Acceptors Count
5.00
Hydrogen Bond Donors Count
2.00
Rotatable Bond Count
1.00
Number of Nitrogen and Oxygen Atoms
4
Partition Coefficient, logP
2.622
Distribution Coefficient, logD
2.622
Water Solubility, LogSw
-3.94
Polar Surface Area
53.250
Acid Dissociation Constant (pKa)
17.16
Base Dissociation Constant (pKb)
0.00
Number of Chiral Centers
8.00
Percent sp3 carbon bonding
87.00
0449-0104 in Drug Discovery
Included in Screening Libraries
Anti-infective Library (19449 compounds)
Antiviral Annotated Library (21441 compounds)
300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)
Glucocorticoid receptors Library (4806 compounds)
Human GPCR Annotated Library (5539 compounds)
Human Transcription Factors Annotated Library (5098 compounds)
Regenerative Medicine Focused Library (23016 compounds)
Steroid-like Compounds (494 compounds)
Therapeutical Diversity Annotated Library (7563 compounds)
Natural Compounds Library (353 compounds)
Included in 1.7M Stock Database
- Infections
- Immune system
- animal
- Cancer
- Nervous system
- Hemic and lymphatic
- Congenital
- Metabolic
- Endocrine
- Musculoskeletal
- Digestive system
- Hemic and lymphatic
- Cardiovascular
- Skin
- wounds
- Cardiovascular
- Metabolic
- Immune system
- Nuclear receptors
- Receptor's ligands
- Cyclic compounds
References: we are preparing a list of scientific research reports with 0449-0104 chemical compound. It will be published here after verification.
Frequently Asked Questions
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Available from 1 mg in Glass Vials or 96-tube racks.
ChemDiv sends parcels with Express services (UPS, WC).
- 1–2 days for small orders
- 2–4 weeks for large selections
- 0.5–50 mg of dry powder sample in single glass vials, custom vials
- DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)