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Overview of CAS 6233-83-6

Client Email Product
4NR672T8NL
PharmaCompass
  • Chemistry
4NR672T8NL
Also known as: 6233-83-6, Unii-4nr672t8nl, Hyphotocin, Oxytocin, monoacetate (salt), Pitocin acetate, Intertocine s
Molecular Formula
C45H70N12O14S2
Molecular Weight
1067.245  g/mol
InChI Key
DSZOEVVLZMNAEH-BXUJZNQYSA-N

1 2D Structure

4NR672T8NL

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
acetic acid;(2S)-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
2.1.2 InChI
InChI=1S/C43H66N12O12S2.C2H4O2/c1-5-22(4)35-42(66)49-26(12-13-32(45)57)38(62)51-29(17-33(46)58)39(63)53-30(20-69-68-19-25(44)36(60)50-28(40(64)54-35)16-23-8-10-24(56)11-9-23)43(67)55-14-6-7-31(55)41(65)52-27(15-21(2)3)37(61)48-18-34(47)59;1-2(3)4/h8-11,21-22,25-31,35,56H,5-7,12-20,44H2,1-4H3,(H2,45,57)(H2,46,58)(H2,47,59)(H,48,61)(H,49,66)(H,50,60)(H,51,62)(H,52,65)(H,53,63)(H,54,64);1H3,(H,3,4)/t22-,25-,26-,27-,28-,29-,30-,31-,35-;/m0./s1
2.1.3 InChI Key
DSZOEVVLZMNAEH-BXUJZNQYSA-N
2.1.4 Canonical SMILES
CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O)N)C(=O)N3CCCC3C(=O)NC(CC(C)C)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N.CC(=O)O
2.1.5 Isomeric 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](CC(C)C)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N.CC(=O)O
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 6233-83-6

2. Unii-4nr672t8nl

3. Hyphotocin

4. Oxytocin, Monoacetate (salt)

5. Pitocin Acetate

6. Intertocine S

7. Orasthin Acetate

8. Synpitan Acetate

9. Uteracon Acetate

10. Perlacton Acetate

11. Syntocinon Acetate

12. Einecs 228-347-5

13. Oxytocin Monoacetate

14. C43h66n12o12s2.c2h4o2

15. Ncgc00166145-02

16. Dsstox_cid_26552

17. Dsstox_rid_81713

18. Dsstox_gsid_46552

19. 4nr672t8nl

20. Schembl2126148

21. Chembl3185709

22. Dtxsid1046552

23. Dszoevvlzmnaeh-bxujznqysa-n

24. Tox21_112339

25. 3955ah

26. Co-025

27. Akos030526861

28. 3-isoleucine-8-leucine-vasopressin Acetate

29. Cas-6233-83-6

30. Cys-tyr-ile-gln-asn-cys-pro-leu-gly-nh2 Acetate

31. H-cys-tyr-ile-gln-asn-cys-pro-leu-gly-nh2 Acetate

32. L-cysteinyl-l-tyrosyl-l-isoleucyl-l-glutaminyl-l-asparaginyl-l-cysteinyl-l-prolyl-l-leucyl-glycinamide Cyclic (1-6)-disulfide

2.3 Create Date
2007-02-05
3 Chemical and Physical Properties
Molecular Weight 1067.245 g/mol
Molecular Formula C45H70N12O14S2
Hydrogen Bond Donor Count13
Hydrogen Bond Acceptor Count17
Rotatable Bond Count17
Exact Mass1066.458 g/mol
Monoisotopic Mass1066.458 g/mol
Topological Polar Surface Area487 A^2
Heavy Atom Count73
Formal Charge0
Complexity1900
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2
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