1080-0560 Screening compound: (1R,14R)-4,17-dimethyl-5-(1-methyl-4,4-diphenyl-3-butenyl)-18-oxapentacyclo[12.3.1.0~1,9~.0~4,8~.0~12,17~]octadecan-2-one
Chemical Structure Depiction of ChemDiv screening compound 1080-0560
(1R,14R)-4,17-dimethyl-5-(1-methyl-4,4-diphenyl-3-butenyl)-18-oxapentacyclo[12.3.1.0~1,9~.0~4,8~.0~12,17~]octadecan-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
1080-0560
Molecular Formula
C36H44O2 (C36 H44 O2)
Compound Name
(1R,14R)-4,17-dimethyl-5-(1-methyl-4,4-diphenyl-3-butenyl)-18-oxapentacyclo[12.3.1.0~1,9~.0~4,8~.0~12,17~]octadecan-2-one
IUPAC name
(1R14R)-5-(55-diphenylpent-4-en-2-yl)-417-dimethyl-18-oxapentacyclo[12.3.1.0^{19}.0^{48}.0^{1217}]octadecan-2-one
SMILES
CC(CC=C(c1ccccc1)c1ccccc1)C(CC1)C(C)(CC2=O)C1C(CC1)[C@@]22O[C@@H]3CC1C2(C)CC3
InChI Key
MDL Number (MFCD)
Chemical and Physical Properties
Saltdata
n/a
Molecular Weight
508.74
Hydrogen Bond Acceptors Count
3.00
Hydrogen Bond Donors Count
0.00
Rotatable Bond Count
5.00
Number of Nitrogen and Oxygen Atoms
2
Partition Coefficient, logP
7.765
Distribution Coefficient, logD
7.765
Water Solubility, LogSw
-5.90
Polar Surface Area
20.617
Acid Dissociation Constant (pKa)
23.97
Base Dissociation Constant (pKb)
0.00
Number of Chiral Centers
9.00
Percent sp3 carbon bonding
58.30
1080-0560 in Drug Discovery
Included in Screening Libraries
300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)
Frequent Hitters Library (7624 compounds)
Glucocorticoid receptors Library (4806 compounds)
Regenerative Medicine Focused Library (23016 compounds)
Steroid-like Compounds (494 compounds)
Natural Compounds Library (353 compounds)
Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)
Included in 1.7M Stock Database
- Pool
- Cyclic compounds
- Cancer
- Nervous system
- Hemic and lymphatic
- Congenital
- Metabolic
- Endocrine
- Musculoskeletal
- Digestive system
- Hemic and lymphatic
- Cardiovascular
- Skin
- wounds
- Cardiovascular
- Metabolic
- Immune system
- Cancer
- Nervous system
- Male
- Female
- Hemic and lymphatic
- Skin
- Endocrine
- Nuclear receptors
- Phosphatases
- Receptor's ligands
References: we are preparing a list of scientific research reports with 1080-0560 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)