chempirical

Vasotocin

C43H67N15O12S2CAS 9034-50-81050.22 g/mol

Open in Covalent MOL file
ONHONHONHSSOHNONHHOH2NONOHNNH2NNH2ONHONH2ONH2OH2N
AmideDisulfideGuanidineLactamPhenolPrimary amine

Properties

Molecular formula
C43H67N15O12S2
Molar mass
1050.22 g/mol
Exact mass
1049.4535 Da
logP
-5.60Crippen estimate
Polar surface area
463.9 Ų
H-bond donors / acceptors
14 / 16
Rotatable bonds
19
Stereocentres
S, S, S, S, R, R, 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
9034-50-8
SMILES
CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N1)CC2=CC=C(C=C2)O)N)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N
InChI
InChI=1S/C43H67N15O12S2/c1-3-21(2)34-41(69)53-26(12-13-31(45)60)37(65)55-28(17-32(46)61)38(66)56-29(20-72-71-19-24(44)35(63)54-27(39(67)57-34)16-22-8-10-23(59)11-9-22)42(70)58-15-5-7-30(58)40(68)52-25(6-4-14-50-43(48)49)36(64)51-18-33(47)62/h8-11,21,24-30,34,59H,3-7,12-20,44H2,1-2H3,(H2,45,60)(H2,46,61)(H2,47,62)(H,51,64)(H,52,68)(H,53,69)(H,54,63)(H,55,65)(H,56,66)(H,57,67)(H4,48,49,50)/t21-,24-,25-,26-,27-,28-,29-,30-,34-/m0/s1

Weigh it out

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

Names and synonyms

1 names
  • Beta-hypophamine

Work with Vasotocin

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

Oxytocin50-56-685 % similar Argipressine113-79-183 % similar Ornipressin3397-23-771 % similar Desmopressin16679-58-671 % similar Lypressin50-57-770 % similar Felypressin56-59-763 % similar Carbetocin37025-55-162 % similar Atosiban90779-69-460 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook