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61950-59-2 molecular structure
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19,34-bis(4-aminobutyl)-37-[2-(2-aminopropanamido)acetamido]-13,25,28-tribenzyl-31-(carbamoylmethyl)-10,16-bis(1-hydroxyethyl)-7-(hydroxymethyl)-22-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24,27,30,33,36-undecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecaazacyclooctatriacontane-4-carboxylic acid

ChemBase ID: 105980
Molecular Formular: C76H104N18O19S2
Molecular Mass: 1637.87816
Monoisotopic Mass: 1636.7166552
SMILES and InChIs

SMILES:
CC(N)C(=O)NCC(=O)NC1CSSCC(NC(=O)C(CO)NC(=O)C(NC(=O)C(Cc2ccccc2)NC(=O)C(NC(=O)C(CCCCN)NC(=O)C(Cc2c[nH]c3c2cccc3)NC(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccccc2)NC(=O)C(CC(=O)N)NC(=O)C(CCCCN)NC1=O)C(C)O)C(C)O)C(=O)O
Canonical SMILES:
NCCCCC1NC(=O)C(CSSCC(NC(=O)C(CO)NC(=O)C(NC(=O)C(Cc2ccccc2)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CC(=O)N)Cc1ccccc1)Cc1ccccc1)Cc1c[nH]c2c1cccc2)CCCCN)C(O)C)C(O)C)C(=O)O)NC(=O)CNC(=O)C(N)C
InChI:
InChI=1S/C76H104N18O19S2/c1-41(79)64(100)82-37-61(99)83-58-39-114-115-40-59(76(112)113)92-72(108)57(38-95)91-75(111)63(43(3)97)94-71(107)54(33-46-23-11-6-12-24-46)90-74(110)62(42(2)96)93-66(102)51(28-16-18-30-78)84-69(105)55(34-47-36-81-49-26-14-13-25-48(47)49)88-68(104)53(32-45-21-9-5-10-22-45)86-67(103)52(31-44-19-7-4-8-20-44)87-70(106)56(35-60(80)98)89-65(101)50(85-73(58)109)27-15-17-29-77/h4-14,19-26,36,41-43,50-59,62-63,81,95-97H,15-18,27-35,37-40,77-79H2,1-3H3,(H2,80,98)(H,82,100)(H,83,99)(H,84,105)(H,85,109)(H,86,103)(H,87,106)(H,88,104)(H,89,101)(H,90,110)(H,91,111)(H,92,108)(H,93,102)(H,94,107)(H,112,113)
InChIKey:
NHXLMOGPVYXJNR-UHFFFAOYSA-N

Cite this record

CBID:105980 http://www.chembase.cn/molecule-105980.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
19,34-bis(4-aminobutyl)-37-[2-(2-aminopropanamido)acetamido]-13,25,28-tribenzyl-31-(carbamoylmethyl)-10,16-bis(1-hydroxyethyl)-7-(hydroxymethyl)-22-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24,27,30,33,36-undecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecaazacyclooctatriacontane-4-carboxylic acid
IUPAC Traditional name
19,34-bis(4-aminobutyl)-37-[2-(2-aminopropanamido)acetamido]-13,25,28-tribenzyl-31-(carbamoylmethyl)-10,16-bis(1-hydroxyethyl)-7-(hydroxymethyl)-22-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24,27,30,33,36-undecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecaazacyclooctatriacontane-4-carboxylic acid
Synonyms
[D-Trp8, D-Cys14]-Somatostatin
SRIF
Growth Hormone Release Inhibiting Factor
Somatostatin-14
Ala-Gly-Cys-Lys-Asn-Phe-Phe-Trp-Lys-Thr-Phe-Thr-Ser-Cys
SOMATOSTATIN
CAS Number
61950-59-2
38916-34-6
EC Number
254-186-5
MDL Number
MFCD00076764
PubChem SID
24899608
162092703
PubChem CID
16129681

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16129681 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.8840423  H Acceptors 22 
H Donor 22  LogD (pH = 5.5) -13.368184 
LogD (pH = 7.4) -11.055386  Log P -8.234492 
Molar Refractivity 420.26 cm3 Polarizability 165.9829 Å3
Polar Surface Area 613.23 Å2 Rotatable Bonds 26 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
-20°C expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02195505 external link
Contains a disulfide bond between Cys3 and Cys14 .
Sigma Aldrich - S4508 external link
Amino Acid Sequence
Ala-Gly-Cys-Lys-Asn-Phe-Phe-D-Trp-Lys-Thr-Phe-Thr-Ser-D-Cys [Disulfide Bridge: 3-14]
Biochem/physiol Actions
Potent somatostatin analog

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Brazeau, P., et al., Science , 179 : 77, (1973).
  • • Gustawson, S., et al., Biochem. Biophys. Res. Commun. , 82 : 1229, (1978).
  • • Reubl, J.-C., et al., Endocrinology , 110 : 1049, (1982).
  • • Gomez-Pan, A. and Rodriguez-Arneo, M.D., Endocrinol. Metab. , 12 : 469, (1983).
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PATENTS

PATENTS

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INTERNET

INTERNET

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