Desmopressin

C₄₆H₆₄N₁₄O₁₂S₂CAS 16679-58-61069.22 g/mol

Open in Covalent MOL file

Amide Disulfide Guanidine Lactam Phenol

Properties

Molecular formula: C₄₆H₆₄N₁₄O₁₂S₂
Molar mass: 1069.22 g/mol
Exact mass: 1068.4270 Da
logP: -4.34Crippen estimate
Polar surface area: 437.9 Å²
H-bond donors / acceptors: 13 / 15
Rotatable bonds: 19
Stereocentres: S, R, S, S, S, S, Rin SMILES atom order

Hazards

Danger

H314 Causes severe skin burns and eye damage95% of notifiers
H317 May cause an allergic skin reaction95% of notifiers
H332 Harmful if inhaled100% of notifiers
H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled95% of notifiers

Aggregated from 20 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P233, P260, P261, P264, P271, P272, P280, P284, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P333+P317, P342+P316, P362+P364, P363, P403, P405, P501

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 Lypressin50-57-772 % similar Vasotocin9034-50-871 % similar Felypressin56-59-765 % similar Oxytocin50-56-659 % similar Atosiban90779-69-456 % similar Eptifibatide148031-34-956 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook