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38916-34-6 molecular structure
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(4R,7S,10S,13S,16S,19S,22S,25S,28S,31S,34S,37R)-19,34-bis(4-aminobutyl)-37-{2-[(2S)-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: 105814
Molecular Formular: C76H104N18O19S2
Molecular Mass: 1637.87816
Monoisotopic Mass: 1636.7166552
SMILES and InChIs

SMILES:
CC(O)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CSSC[C@H](NC(=O)[C@@H](CO)NC1=O)C(=O)O)NC(=O)CNC(=O)[C@H](C)N)C(C)O
Canonical SMILES:
NCCCC[C@@H]1NC(=O)[C@@H](CSSC[C@H](NC(=O)[C@@H](CO)NC(=O)[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](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@@H](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)/t41-,42?,43?,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,62-,63-/m0/s1
InChIKey:
NHXLMOGPVYXJNR-UYURUMNQSA-N

Cite this record

CBID:105814 http://www.chembase.cn/molecule-105814.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4R,7S,10S,13S,16S,19S,22S,25S,28S,31S,34S,37R)-19,34-bis(4-aminobutyl)-37-{2-[(2S)-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
(4R,7S,10S,13S,16S,19S,22S,25S,28S,31S,34S,37R)-19,34-bis(4-aminobutyl)-37-{2-[(2S)-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
SRIF
Growth Hormone Release Inhibiting Factor
Somatostatin-14
Ala-Gly-Cys-Lys-Asn-Phe-Phe-Trp-Lys-Thr-Phe-Thr-Ser-Cys
SOMATOSTATIN γ-IRRADIATED
CAS Number
38916-34-6
EC Number
254-186-5
PubChem SID
162092672
PubChem CID
16161315

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
02194580 external link Add to cart Please log in.
Data Source Data ID
PubChem 16161315 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
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02194580 external link
Cell Culture Reagent
γ-Irradiated
Contains a disulfide bond between Cys3 and Cys14 .

REFERENCES

REFERENCES

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PATENTS

PATENTS

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