TOCINOIC ACID

The 1-6-Oxytocin, with the CAS registry number 34330-23-9, is also known as Oxytocin-(1-6)-hexapeptide. This chemical's molecular formula is C₃₀H₄₄N₈O₁₀S₂ and molecular weight is 740.848. What's more, both its IUPAC name and systematic name are the same which is called (4R,7S,10S,13S,16S,19R)-19-Amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-16-(4-hydroxybenzyl)-13-[(1S)-1-methylpropyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carboxylic acid.

Physical properties about 1-6-Oxytocin are: (1)#of Rule of 5 Violations: 3; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 1; (5)ACD/KOC (pH 7.4): 1; (6)#H bond acceptors: 18; (7)#H bond donors: 13; (8)#Freely Rotating Bonds: 12; (9)Polar Surface Area: 365.83 Å²; (10)Index of Refraction: 1.55; (11)Molar Refractivity: 183.29 cm³; (12)Molar Volume: 574.8 cm³; (13)Surface Tension: 50.2 dyne/cm; (14)Density: 1.288 g/cm³; (15)Flash Point: 756 °C; (16)Enthalpy of Vaporization: 209.13 kJ/mol; (17)Boiling Point: 1326.4 °C at 760 mmHg; (18)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: Oc1ccc(cc1)C[C@@H]2NC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC2=O)[C@@H](C)CC)CC(N)=O)C(O)=O
(2) InChI: InChI=1/C30H44N8O10S2/c1-3-14(2)24-29(46)34-18(8-9-22(32)40)26(43)36-20(11-23(33)41)27(44)37-21(30(47)48)13-50-49-12-17(31)25(42)35-19(28(45)38-24)10-15-4-6-16(39)7-5-15/h4-7,14,17-21,24,39H,3,8-13,31H2,1-2H3,(H2,32,40)(H2,33,41)(H,34,46)(H,35,42)(H,36,43)(H,37,44)(H,38,45)(H,47,48)/t14-,17-,18-,19-,20-,21-,24-/m0/s1
(3) InChIKey: ITRWUGOBSKHPTA-WYGHCFQGBO