Urofollitropin

The Urofollitropin, with CAS registry number 97048-13-0, has the systematic name of 1-{[19-amino-7-(2-amino-2-oxoethyl)-13-(butan-2-yl)-16-(4-hydroxybenzyl)-10-(1-hydroxyethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}prolylleucylglycinamide. And the chemical formula of this chemical is C₄₂H₆₅N₁₁O₁₂S₂.

Physical properties of Urofollitropin: (1)ACD/LogP: -3.57; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): -4.26; (4)ACD/LogD (pH 7.4): -3.59; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 23; (10)#H bond donors: 15; (11)#Freely Rotating Bonds: 18; (12)Polar Surface Area: 275.4 Å²; (13)Index of Refraction: 1.554; (14)Molar Refractivity: 247.34 cm³; (15)Molar Volume: 770.9 cm³; (16)Polarizability: 98.05×10^-24cm³; (17)Surface Tension: 51.6 dyne/cm; (18)Density: 1.271 g/cm³; (19)Flash Point: 845.3 °C; (20)Enthalpy of Vaporization: 237.03 kJ/mol; (21)Boiling Point: 1474.1 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(N)CNC(=O)C(NC(=O)C3N(C(=O)C1NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(N)CSSC1)Cc2ccc(O)cc2)C(C)CC)C(O)C)CC(=O)N)CCC3)CC(C)C
(2)InChI: InChI=1/C42H65N11O12S2/c1-6-21(4)33-40(63)52-34(22(5)54)41(64)49-28(16-31(44)56)37(60)50-29(19-67-66-18-25(43)35(58)47-27(38(61)51-33)15-23-9-11-24(55)12-10-23)42(65)53-13-7-8-30(53)39(62)48-26(14-20(2)3)36(59)46-17-32(45)57/h9-12,20-22,25-30,33-34,54-55H,6-8,13-19,43H2,1-5H3,(H2,44,56)(H2,45,57)(H,46,59)(H,47,58)(H,48,62)(H,49,64)(H,50,60)(H,51,61)(H,52,63)
(3)InChIKey: ZDRRIRUAESZNIH-UHFFFAOYAL
(4)Std. InChI: InChI=1S/C42H65N11O12S2/c1-6-21(4)33-40(63)52-34(22(5)54)41(64)49-28(16-31(44)56)37(60)50-29(19-67-66-18-25(43)35(58)47-27(38(61)51-33)15-23-9-11-24(55)12-10-23)42(65)53-13-7-8-30(53)39(62)48-26(14-20(2)3)36(59)46-17-32(45)57/h9-12,20-22,25-30,33-34,54-55H,6-8,13-19,43H2,1-5H3,(H2,44,56)(H2,45,57)(H,46,59)(H,47,58)(H,48,62)(H,49,64)(H,50,60)(H,51,61)(H,52,63)
(5)Std. InChIKey: ZDRRIRUAESZNIH-UHFFFAOYSA-N