chempirical

Desmopressin

C46H64N14O12S2CAS 16679-58-61069.22 g/mol

Open in Covalent MOL file
NOSSONHONHONHONHONHOH2NONH2HOONHNNH2H2NONHOH2N
AmideDisulfideGuanidineLactamPhenol

Properties

Molecular formula
C46H64N14O12S2
Molar mass
1069.22 g/mol
Exact mass
1068.4270 Da
logP
-4.34Crippen estimate
Polar surface area
437.9 Ų
H-bond donors / acceptors
13 / 15
Rotatable bonds
19
Stereocentres
S, R, S, S, S, S, Rin SMILES atom order

Identifiers

CAS number
16679-58-6
SMILES
C1C[C@H](N(C1)C(=O)[C@@H]2CSSCCC(=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)C(=O)N[C@H](CCCN=C(N)N)C(=O)NCC(=O)N
InChIKey
NFLWUMRGJYTJIN-PNIOQBSNSA-N
InChI
InChI=1S/C46H64N14O12S2/c47-35(62)15-14-29-40(67)58-32(22-36(48)63)43(70)59-33(45(72)60-18-5-9-34(60)44(71)56-28(8-4-17-52-46(50)51)39(66)53-23-37(49)64)24-74-73-19-16-38(65)54-30(21-26-10-12-27(61)13-11-26)41(68)57-31(42(69)55-29)20-25-6-2-1-3-7-25/h1-3,6-7,10-13,28-34,61H,4-5,8-9,14-24H2,(H2,47,62)(H2,48,63)(H2,49,64)(H,53,66)(H,54,65)(H,55,69)(H,56,71)(H,57,68)(H,58,67)(H,59,70)(H4,50,51,52)/t28-,29+,30+,31+,32+,33+,34+/m1/s1

Weigh it out

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

Work with Desmopressin

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

Argipressine113-79-185 % similar Ornipressin3397-23-772 % similar Eptifibatide148031-34-956 % similar Eptifibatide188627-80-756 % similar Substance P33507-63-055 % similar Carbetocin37025-55-154 % similar Gonadorelin33515-09-253 % similar Grgdnp114681-65-151 % similar

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

Elsewhere

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