Ornipressin

C45H63N13O12S2CAS 3397-23-71042.20 g/mol

Open in Covalent MOL file
NOSSONHONHONHONHONHONH2ONH2HONH2OHNH2NONHONH2
AmideDisulfideLactamPhenolPrimary amine

Properties

Molecular formula
C45H63N13O12S2
Molar mass
1042.20 g/mol
Exact mass
1041.4161 Da
logP
-4.72Crippen estimate
Polar surface area
425.5 Ų
H-bond donors / acceptors
13 / 16
Rotatable bonds
18
Stereocentres
S, R, R, S, 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
3397-23-7
SMILES
C1C[C@H](N(C1)C(=O)[C@@H]2CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)N)C(=O)N[C@@H](CCCN)C(=O)NCC(=O)N
InChIKey
MUNMIGOEDGHVLE-LGYYRGKSSA-N
InChI
InChI=1S/C45H63N13O12S2/c46-16-4-8-28(39(64)51-21-37(50)62)53-44(69)34-9-5-17-58(34)45(70)33-23-72-71-22-27(47)38(63)54-30(19-25-10-12-26(59)13-11-25)42(67)55-31(18-24-6-2-1-3-7-24)41(66)52-29(14-15-35(48)60)40(65)56-32(20-36(49)61)43(68)57-33/h1-3,6-7,10-13,27-34,59H,4-5,8-9,14-23,46-47H2,(H2,48,60)(H2,49,61)(H2,50,62)(H,51,64)(H,52,66)(H,53,69)(H,54,63)(H,55,67)(H,56,65)(H,57,68)/t27-,28-,29-,30-,31-,32-,33-,34-/m0/s1

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

Work with Ornipressin

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

Similar compounds

Lypressin50-57-796 % similar Felypressin56-59-788 % similar Argipressine113-79-186 % similar Desmopressin16679-58-672 % similar Oxytocin50-56-671 % similar Vasotocin9034-50-871 % similar Linaclotide851199-59-257 % similar Atosiban90779-69-455 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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