(1S,11S,15S)-15-methyl-14-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,9-tetraen-5-yl benzoate

• ChemBase ID: 145650
• Molecular Formular: C25H24O3
• Molecular Mass: 372.45626
• Monoisotopic Mass: 372.17254463
• SMILES: C[C@]12CC[C@@H]3c4ccc(cc4CC=C3[C@@H]1CCC2=O)OC(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)Oc1ccc2c(c1)CC=C1[C@@H]2CC[C@]2([C@H]1CCC2=O)C
• InChI: InChI=1S/C25H24O3/c1-25-14-13-20-19-10-8-18(28-24(27)16-5-3-2-4-6-16)15-17(19)7-9-21(20)22(25)11-12-23(25)26/h2-6,8-10,15,20,22H,7,11-14H2,1H3/t20-,22+,25+/m1/s1
• InChIKey: UIXFQXUDHNMOTI-KJWPAHLWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,11S,15S)-15-methyl-14-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2,4,6,9-tetraen-5-yl benzoate
• IUPAC Traditional name: (1S,11S,15S)-15-methyl-14-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2,4,6,9-tetraen-5-yl benzoate
• Synonyms: Equilin benzoate; 马烯雌酮苯甲酸盐

Database IDs

• CAS Number: 6030-80-4
• MDL Number: MFCD00468046
• PubChem SID: 162239854; 24871079
• PubChem CID: 111132

CALCULATED PROPERTIES

• Acid pKa: 19.642206
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.86845
• LogD (pH = 7.4): 5.86845
• Log P: 5.86845
• Molar Refractivity: 109.7544 cm^3
• Polarizability: 42.22486 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 193-196 °C(lit.)
• Optical Rotation: [α]22/D +225°, c = 1 in chloroform

Safety Information

• RTECS: KD7875000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 40
• Safety Statements: 36
• GHS Pictograms: GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H351
• GHS Precautionary statements: P281
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C25H24O3

DETAILS

Sigma Aldrich - 475106

Packaging
50 mg in glass bottle