1-(6-{[(1S,10R,11S,14S,15S)-5-methoxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-14-yl]amino}hexyl)pyrrolidine-2,5-dione

• ChemBase ID: 131806
• Molecular Formular: C29H42N2O3
• Molecular Mass: 466.65538
• Monoisotopic Mass: 466.31954321
• SMILES: C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@@H]2NCCCCCCN1C(=O)CCC1=O)OC
• Canonical SMILES: COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2NCCCCCCN1C(=O)CCC1=O)C
• InChI: InChI=1S/C29H42N2O3/c1-29-16-15-23-22-10-8-21(34-2)19-20(22)7-9-24(23)25(29)11-12-26(29)30-17-5-3-4-6-18-31-27(32)13-14-28(31)33/h8,10,19,23-26,30H,3-7,9,11-18H2,1-2H3/t23-,24-,25+,26+,29+/m1/s1
• InChIKey: CJHWFIUASFBCKN-ZRJUGLEFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-{[(1S,10R,11S,14S,15S)-5-methoxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2,4,6-trien-14-yl]amino}hexyl)pyrrolidine-2,5-dione
• IUPAC Traditional name: 1-(6-{[(1S,10R,11S,14S,15S)-5-methoxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2,4,6-trien-14-yl]amino}hexyl)pyrrolidine-2,5-dione
• Synonyms: 1-[6-[((17β)-3-Methoxyestra-1,3,5[10]-trien-17-yl)amino]hexyl]-2,5-pyrrolidinedione; U-73343

Database IDs

• CAS Number: 142878-12-4
• MDL Number: MFCD00211221
• PubChem SID: 162226083; 24900662
• PubChem CID: 114825

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5028241
• LogD (pH = 7.4): 1.6702092
• Log P: 4.7422333
• Molar Refractivity: 134.7402 cm^3
• Polarizability: 53.098118 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: soluble2.3 mg/mL; ethanol: soluble0.93 mg/mL; H2O: insoluble
• Apperance: white powder

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥90%

DETAILS

Sigma Aldrich - U6881

Biochem/physiol Actions
Inactive analog of U73122; used as a negative control.