Somatotropin (176-191)

C₇₈H₁₂₃N₂₃O₂₂S₂CAS 66004-57-71799.10 g/mol

Open in Covalent MOL file

Acid anhydride Alcohol Amide Guanidine Primary amine Thiol

Properties

Molecular formula: C₇₈H₁₂₃N₂₃O₂₂S₂
Molar mass: 1799.10 g/mol
Exact mass: 1797.8654 Da
logP: -7.95Crippen estimate
Polar surface area: 750.4 Å²
H-bond donors / acceptors: 26 / 29
Rotatable bonds: 57
Stereocentres: S, S, S, S, S, R, S, S, S, S, R, S, S, S, Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number

66004-57-7

SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)OC(=O)CC[C@@H](C(=O)NCC(=O)OC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CO)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C=S)NC(=O)[C@H](CCC(=O)N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC2=CC=CC=C2)N

InChIKey

LSTCHEVTSMJOCE-YWWHUHEESA-N

InChI

InChI=1S/C78H123N23O22S2/c1-9-42(8)62(101-69(114)49(23-17-29-88-78(85)86)92-70(115)51(30-39(2)3)95-64(109)46(80)31-43-18-12-10-13-19-43)74(119)100-61(41(6)7)76(121)122-58(106)27-25-50(66(111)90-34-59(107)123-75(120)52(32-44-20-14-11-15-21-44)91-57(105)33-89-67(112)54(37-124)97-65(110)47(81)35-102)94-73(118)60(40(4)5)99-71(116)53(36-103)96-68(113)48(22-16-28-87-77(83)84)93-72(117)55(38-125)98-63(108)45(79)24-26-56(82)104/h10-15,18-21,38-42,45-55,60-62,102-103,124H,9,16-17,22-37,79-81H2,1-8H3,(H2,82,104)(H,89,112)(H,90,111)(H,91,105)(H,92,115)(H,93,117)(H,94,118)(H,95,109)(H,96,113)(H,97,110)(H,98,108)(H,99,116)(H,100,119)(H,101,114)(H4,83,84,87)(H4,85,86,88)/t42-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,60-,61-,62-/m0/s1

Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.30 (m, J = 7.7 Hz, 2H), 7.30 (m, J = 7.7 Hz, 2H), 7.22 (m, J = 7.7, 1.6 Hz, 2H), 7.22 (m, J = 7.7, 1.6 Hz, 2H), 7.19 (m, J = 7.7, 1.6 Hz, 1H), 7.19 (m, J = 7.7, 1.6 Hz, 1H), 5.90 (br d, J = 5.0 Hz, 1H), 5.90 (br t, J = 5.0 Hz, 1H), 5.90 (br d, J = 5.0 Hz, 1H), 5.90 (br t, J = 5.0 Hz, 1H), 5.90 (br d, J = 5.0 Hz, 1H), 5.90 (br d, J = 5.0 Hz, 1H), 5.90 (br d, J = 5.0 Hz, 1H), 5.90 (br d, J = 5.0 Hz, 1H), 5.90 (br d, J = 5.0 Hz, 1H), 5.90 (br d, J = 5.0 Hz, 1H), 5.90 (br d, J = 5.0 Hz, 1H), 5.90 (br d, J = 5.0 Hz, 1H), 5.90 (br d, J = 5.0 Hz, 1H), 5.80 (br s, 2H), 5.55 (d, J = 5.0 Hz, 1H), 5.20 (td, J = 7.0, 5.0 Hz, 1H), 5.18 (td, J = 7.0, 5.0 Hz, 1H), 5.09 (td, J = 7.0, 5.0 Hz, 1H), 5.00 (s, 1H), 4.85 (dd, J = 7.0, 5.0 Hz, 1H), 4.73 (dd, J = 7.0, 5.0 Hz, 1H), 4.73 (td, J = 7.0, 5.0 Hz, 1H), 4.73 (dd, J = 7.0, 5.0 Hz, 1H), 4.73 (td, J = 7.0, 5.0 Hz, 1H), 4.73 (td, J = 7.0, 5.0 Hz, 1H), 4.73 (td, J = 7.0, 5.0 Hz, 1H), 4.15 (d, J = 7.0 Hz, 2H), 4.12 (d, J = 5.0 Hz, 2H), 4.11 (m, J = 7.0 Hz, 1H), 4.11 (m, J = 7.0 Hz, 2H), 4.10 (t, J = 7.0 Hz, 1H), 4.04 (d, J = 5.0 Hz, 2H), 3.75 (t, J = 7.0 Hz, 1H), 3.20 (t, J = 7.0 Hz, 2H), 3.20 (t, J = 7.0 Hz, 2H), 3.16 (d, J = 7.0 Hz, 2H), 3.12 (d, J = 7.0 Hz, 2H), 3.05 (t, J = 7.3 Hz, 2H), 2.32 (t, J = 7.0 Hz, 2H), 2.22 (t, J = 7.0 Hz, 2H), 2.08 (sept, J = 7.0 Hz, 1H), 2.08 (m, J = 7.0 Hz, 1H), 2.08 (m, J = 7.0 Hz, 1H), 2.05 (q, J = 7.0 Hz, 2H), 2.01 (q, J = 7.0 Hz, 2H), 2.00 (br s, 1H), 2.00 (br s, 1H), 1.80 (q, J = 7.0 Hz, 2H), 1.80 (q, J = 7.0 Hz, 2H), 1.80 (t, J = 7.0 Hz, 2H), 1.63 (quint, J = 7.0 Hz, 2H), 1.63 (quint, J = 7.0 Hz, 2H), 1.55 (m, J = 7.0 Hz, 1H), 1.35 (t, J = 7.5 Hz, 1H), 1.27 (quint, J = 7.0 Hz, 2H), 1.20 (br s, 2H), 1.20 (br s, 1H), 1.20 (br s, 1H), 1.20 (br s, 2H), 1.20 (br s, 2H), 1.20 (br s, 1H), 1.20 (br s, 1H), 1.20 (br s, 2H), 1.20 (br s, 2H), 0.86 (t, J = 7.0 Hz, 3H), 0.86 (d, J = 7.0 Hz, 3H), 0.86 (d, J = 7.0 Hz, 6H), 0.86 (d, J = 7.0 Hz, 6H), 0.86 (d, J = 7.0 Hz, 6H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 235.0, 175.9, 172.1, 172.1, 172.1, 172.1, 172.1, 172.1, 172.1, 172.1, 172.1, 172.1, 172.1, 172.1, 172.1, 169.9, 167.6, 167.6, 167.6, 157.5, 157.5, 144.1, 144.1, 128.3, 128.3, 127.8, 127.8, 125.6, 125.6, 67.2, 67.2, 63.8, 63.6, 63.1, 61.5, 60.6, 60.2, 60.2, 59.9, 59.4, 57.0, 57.0, 56.7, 56.3, 54.5, 45.2, 44.7, 43.6, 41.6, 41.6, 40.3, 39.7, 35.1, 31.6, 31.6, 30.5, 29.9, 29.9, 29.4, 29.3, 28.8, 28.8, 28.3, 28.3, 23.9, 22.4, 21.6, 16.6, 16.2, 13.7, 10.8.

[M + H]+

[M + H]+ Calcd for C78H124N23O22S2 1798.8727

[M + Na]+

[M + Na]+ Calcd for C78H123N23NaO22S2 1820.8547

[M − H]−

[M − H]− Calcd for C78H122N23O22S2 1796.8582

Elemental analysis

Anal. Calcd for C78H123N23O22S2: C, 52.07; H, 6.89; N, 17.91; S, 3.56.