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138957-23-0 molecular structure
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(2E,5R,16S)-1-(acetyloxy)-7-(dimethylamino)-5,17-dimethyl-16-[(2S)-4-methyl-2-(methylamino)pentanamido]-8,15-dioxooctadec-2-en-6-yl acetate

ChemBase ID: 158994
Molecular Formular: C33H59N3O7
Molecular Mass: 609.83746
Monoisotopic Mass: 609.43530124
SMILES and InChIs

SMILES:
C(CCC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC)CCCC(=O)C(N(C)C)C([C@@H](C/C=C/COC(=O)C)C)OC(=O)C
Canonical SMILES:
CN[C@H](C(=O)N[C@H](C(=O)CCCCCCC(=O)C(C([C@@H](C/C=C/COC(=O)C)C)OC(=O)C)N(C)C)C(C)C)CC(C)C
InChI:
InChI=1S/C33H59N3O7/c1-22(2)21-27(34-8)33(41)35-30(23(3)4)28(39)18-13-11-12-14-19-29(40)31(36(9)10)32(43-26(7)38)24(5)17-15-16-20-42-25(6)37/h15-16,22-24,27,30-32,34H,11-14,17-21H2,1-10H3,(H,35,41)/b16-15+/t24-,27+,30+,31?,32?/m1/s1
InChIKey:
FIRHBFWMHRQJRD-GZJMPQFMSA-N

Cite this record

CBID:158994 http://www.chembase.cn/molecule-158994.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2E,5R,16S)-1-(acetyloxy)-7-(dimethylamino)-5,17-dimethyl-16-[(2S)-4-methyl-2-(methylamino)pentanamido]-8,15-dioxooctadec-2-en-6-yl acetate
IUPAC Traditional name
(2E,5R,16S)-1-(acetyloxy)-7-(dimethylamino)-5,17-dimethyl-16-[(2S)-4-methyl-2-(methylamino)pentanamido]-8,15-dioxooctadec-2-en-6-yl acetate
Synonyms
6-[(3R,4R,6E)-3,8-Bis(acetyloxy)-6,7-didehydro-N,4-dimethyl-L-2-aminooctanoic acid]cyclosporin A
Acetoxy Cyclosporin A Acetate
CAS Number
138957-23-0
PubChem SID
162253129
PubChem CID
71312767

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A164740 external link Add to cart
PubChem 71312767 external link
Data Source Data ID Price
TRC
A164740 external link Add to cart Please log in.
Data Source Data ID
PubChem 71312767 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.127856  H Acceptors
H Donor LogD (pH = 5.5) 1.0527885 
LogD (pH = 7.4) 3.3815157  Log P 5.012031 
Molar Refractivity 169.5163 cm3 Polarizability 67.214455 Å3
Polar Surface Area 131.11 Å2 Rotatable Bonds 25 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
Light Yellow Foam Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A164740 external link
Intermediate in the preparation of Cyclosporin A

REFERENCES

REFERENCES

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PATENTS

PATENTS

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