Alfaprostol CAS NO.74176-31-1

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 The 5-Heptenoic acid,7-[(1R,2S,3R,5S)-2-[(3S)-5-cyclohexyl-3-hydroxy-1-pentyn-1-yl]-3,5-dihydroxycyclopentyl]-,methyl ester, (5Z)-, with the CAS registry number 74176-31-1, is also known as 1-Methyl-5-phenyl-1H-pyrazole-3-carboxylic acid. Its EINECS number is 277-746-0. This chemical's molecular formula is C₂₄H₃₈O₅ and molecular weight is 406.56. What's more, its systematic name is 1-methyl-3-phenyl-1H-pyrazol-5-amine. Its classification codes are: (1)Prostaglandin [veterinary]; (2)Reproductive Effect.

Physical properties of 5-Heptenoic acid,7-[(1R,2S,3R,5S)-2-[(3S)-5-cyclohexyl-3-hydroxy-1-pentyn-1-yl]-3,5-dihydroxycyclopentyl]-,methyl ester, (5Z)- are: (1)ACD/LogP: 3.55; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.55; (4)ACD/LogD (pH 7.4): 3.55; (5)ACD/BCF (pH 5.5): 292.29; (6)ACD/BCF (pH 7.4): 292.29; (7)ACD/KOC (pH 5.5): 2025.98; (8)ACD/KOC (pH 7.4): 2025.98; (9)#H bond acceptors: 5; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 14; (12)Polar Surface Area: 53.99 Å²; (13)Index of Refraction: 1.542; (14)Molar Refractivity: 113.34 cm³; (15)Molar Volume: 360 cm³; (16)Polarizability: 44.93×10^-24 cm³; (17)Surface Tension: 50.9 dyne/cm; (18)Density: 1.12 g/cm³; (19)Flash Point: 189 °C; (20)Enthalpy of Vaporization: 98.76 kJ/mol; (21)Boiling Point: 573.8 °C at 760 mmHg; (22)Vapour Pressure: 1.47E-15 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: O=C(OC)CCC/C=C\C[C@H]2[C@@H](O)C[C@@H](O)[C@@H]2C#C[C@@H](O)CCC1CCCCC1
(2)InChI: InChI=1/C24H38O5/c1-29-24(28)12-8-3-2-7-11-20-21(23(27)17-22(20)26)16-15-19(25)14-13-18-9-5-4-6-10-18/h2,7,18-23,25-27H,3-6,8-14,17H2,1H3/b7-2-/t19-,20+,21+,22-,23+/m0/s1
(3)InChIKey: OZDSQCVLNUIYLN-JNAAKWLTBL