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83150-76-9 molecular structure
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(4R,7S,10S,13R,16S,19R)-19-[(2R)-2-amino-3-phenylpropanamido]-10-(4-aminobutyl)-16-benzyl-N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carboxamide

ChemBase ID: 153754
Molecular Formular: C49H66N10O10S2
Molecular Mass: 1019.23934
Monoisotopic Mass: 1018.44048036
SMILES and InChIs

SMILES:
C[C@H]([C@H]1C(=O)N[C@@H](CSSC[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N1)CCCCN)Cc1c[nH]c2c1cccc2)Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)N)C(=O)N[C@H](CO)[C@@H](C)O)O
Canonical SMILES:
NCCCC[C@H]1NC(=O)[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CSSC[C@H](NC(=O)[C@@H](NC1=O)[C@H](O)C)C(=O)N[C@@H]([C@H](O)C)CO)NC(=O)[C@@H](Cc1ccccc1)N)Cc1c[nH]c2c1cccc2
InChI:
InChI=1S/C49H66N10O10S2/c1-28(61)39(25-60)56-48(68)41-27-71-70-26-40(57-43(63)34(51)21-30-13-5-3-6-14-30)47(67)54-37(22-31-15-7-4-8-16-31)45(65)55-38(23-32-24-52-35-18-10-9-17-33(32)35)46(66)53-36(19-11-12-20-50)44(64)59-42(29(2)62)49(69)58-41/h3-10,13-18,24,28-29,34,36-42,52,60-62H,11-12,19-23,25-27,50-51H2,1-2H3,(H,53,66)(H,54,67)(H,55,65)(H,56,68)(H,57,63)(H,58,69)(H,59,64)/t28-,29-,34-,36+,37+,38-,39-,40+,41+,42+/m1/s1
InChIKey:
DEQANNDTNATYII-OULOTJBUSA-N

Cite this record

CBID:153754 http://www.chembase.cn/molecule-153754.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4R,7S,10S,13R,16S,19R)-19-[(2R)-2-amino-3-phenylpropanamido]-10-(4-aminobutyl)-16-benzyl-N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carboxamide
IUPAC Traditional name
(4R,7S,10S,13R,16S,19R)-19-[(2R)-2-amino-3-phenylpropanamido]-10-(4-aminobutyl)-16-benzyl-N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carboxamide
Synonyms
SMS 201-995
Octreotide
CAS Number
83150-76-9
MDL Number
MFCD00871400
PubChem SID
162247893
PubChem CID
448601

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
O1014 external link Add to cart Please log in.
Data Source Data ID
PubChem 448601 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.401009  H Acceptors 12 
H Donor 13  LogD (pH = 5.5) -6.369599 
LogD (pH = 7.4) -4.2777534  Log P -1.4112649 
Molar Refractivity 269.7696 cm3 Polarizability 106.99345 Å3
Polar Surface Area 332.22 Å2 Rotatable Bonds 17 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
H2O: soluble 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
Purity
≥98% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C49H66N10O10S2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - O1014 external link
Amino Acid Sequence
Phe-Cys-Phe-Trp-Lys-Thr-Cys-Thr-ol [Disulfide bridge: 2-7]
Biochem/physiol Actions
Somatostatin analog that is 3-times more potent than the native hormone in inhibiting the secretion of growth hormone.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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