Cyclosporin B

The CAS register number of Cyclosporin B is 63775-95-1. It also can be called as Cyclo[L-alanyl-D-alanyl-N-methyl-L-leucyl-N-methyl-L-leucyl-N-methyl-L-valyl-3-hydroxy-N,4-dimethyl-L-2-amino-6-octenoyl-L-alanyl-N-methylglycyl-N-methyl-L-leucyl-L-valyl-N-methyl-L-leucyl] and the IUPAC name about this chemical is (3S,6S,9S,12S,15R,18S,21S,24S,30S,33R)-33-[(E)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28,30-decamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone. The molecular formula about this chemical is C₆₁H₁₀₉N₁₁O₁₂ and the molecular weight is 1188.60. It belongs to the following product categories which include Intermediates & Fine Chemicals; Peptides; Pharmaceuticals and so on.

Physical properties about Cyclosporin B are: (1)ACD/LogP: 2.82; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): 2.82; (4)ACD/LogD (pH 7.4): 2.82; (5)#H bond acceptors: 23; (6)#H bond donors: 5; (7)#Freely Rotating Bonds: 15; (8)Polar Surface Area: 278.8Ų; (9)Index of Refraction: 1.468; (10)Molar Refractivity: 324.21 cm³; (11)Molar Volume: 1166 cm³; (12)Polarizability: 128.52x10^-24cm³; (13)Surface Tension: 31.6 dyne/cm; (14)Flash Point: 733.8 °C; (15)Enthalpy of Vaporization: 217.73 kJ/mol; (16)Boiling Point: 1289.7 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: CC=CCC(C)C(C1C(=O)NC(C(=O)N(CC(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C)C)O
(2)InChI: InChI=1/C61H109N11O12/c1-25-26-27-39(14)51(74)50-55(78)64-41(16)56(79)66(18)32-47(73)67(19)43(28-33(2)3)54(77)65-48(37(10)11)60(83)68(20)44(29-34(4)5)53(76)62-40(15)52(75)63-42(17)57(80)69(21)45(30-35(6)7)58(81)70(22)46(31-36(8)9)59(82)71(23)49(38(12)13)61(84)72(50)24/h25-26,33-46,48-51,74H,27-32H2,1-24H3,(H,62,76)(H,63,75)(H,64,78)(H,65,77)/b26-25+/t39-,40+,41+,42-,43+,44+,45+,46+,48+,49+,50+,51-/m1/s1
(3)InChIKey: UCOQITKXMNKTKF-MXGZYYNMBG
(4)Std. InChI: InChI=1S/C61H109N11O12/c1-25-26-27-39(14)51(74)50-55(78)64-41(16)56(79)66(18)32-47(73)67(19)43(28-33(2)3)54(77)65-48(37(10)11)60(83)68(20)44(29-34(4)5)53(76)62-40(15)52(75)63-42(17)57(80)69(21)45(30-35(6)7)58(81)70(22)46(31-36(8)9)59(82)71(23)49(38(12)13)61(84)72(50)24/h25-26,33-46,48-51,74H,27-32H2,1-24H3,(H,62,76)(H,63,75)(H,64,78)(H,65,77)/b26-25+/t39-,40+,41+,42-,43+,44+,45+,46+,48+,49+,50+,51-/m1/s1
(5)Std. InChIKey: UCOQITKXMNKTKF-MXGZYYNMSA-N