chempirical

Somatotropin (176-191)

C78H123N23O22S2CAS 66004-57-71799.10 g/mol

Open in Covalent MOL file
ONHOOOOHNOOOHNONHOHSNHOOHH2NNHOHNOOHNHONHNHH2NHNOSHNOOH2NNH2NHOHNNHNH2HNOHNOH2N
Acid anhydrideAlcoholAmideGuanidinePrimary amineThiol

Properties

Molecular formula
C78H123N23O22S2
Molar mass
1799.10 g/mol
Exact mass
1797.8654 Da
logP
-7.95Crippen estimate
Polar surface area
750.4 Ų
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. Search the SDS library

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

Weigh it out

Type any one amount. The others follow from the molar mass.

Work with Somatotropin (176-191)

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

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Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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