ornipressin(CAS No. 3397-23-7)

ornipressin C45H63N13O12S2 (cas 3397-23-7) Molecular Structure

3397-23-7 Structure

Identification and Related Records

【Name】
ornipressin
【Iupac name】
N-[5-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxopentan-2-yl]-1-[19-amino-
7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-benzyl-16-[(4-
hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,
17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide
【CAS Registry number】
3397-23-7
【EINECS(EC#)】
222-253-8
【Molecular Formula】
C45H63N13O12S2 (Products with the same molecular formula)
【Molecular Weight】
1042.19
【Inchi】
InChI=1/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)
【Canonical SMILES】
C1CC(N(C1)C(=O)C2CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)N)C(=O)NC(CCCN)C(=O)NCC(=O)N
【MOL File】
3397-23-7.mol

Chemical and Physical Properties

【Appearance】
White powder
【Density】
1.32 g/cm3
【Boiling Point】
1616.2 °C at 760 mmHg
【Refractive Index】
1.582
【Flash Point】
931.3 °C
【Computed Properties】
Molecular Weight:1042.19162 [g/mol]
Molecular Formula:C45H63N13O12S2
XLogP3-AA:-4.2
H-Bond Donor:13
H-Bond Acceptor:16
Rotatable Bond Count:18
Tautomer Count:1001
Exact Mass:1041.416056
MonoIsotopic Mass:1041.416056
Topological Polar Surface Area:476
Heavy Atom Count:72
Formal Charge:0
Complexity:1940
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:8
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1

Biomedical Effects and Toxicity

【Pharmacological Action】
- Agents acting to arrest the flow of blood. Absorbable hemostatics arrest bleeding either by the formation of an artificial clot or by providing a mechanical matrix that facilitates clotting when applied directly to the bleeding surface. These agents function more at the capillary level and are not effective at stemming arterial or venous bleeding under any significant intravascular pressure.
- Drugs used to cause constriction of the blood vessels.

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