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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
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ChemBase ID:
158994
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Molecular Formular:
C33H59N3O7
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Molecular Mass:
609.83746
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Monoisotopic Mass:
609.43530124
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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
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Cite this record
CBID:158994 http://www.chembase.cn/molecule-158994.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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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
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IUPAC Traditional name
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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
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Synonyms
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6-[(3R,4R,6E)-3,8-Bis(acetyloxy)-6,7-didehydro-N,4-dimethyl-L-2-aminooctanoic acid]cyclosporin A
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Acetoxy Cyclosporin A Acetate
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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13.127856
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H Acceptors
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7
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H Donor
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2
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LogD (pH = 5.5)
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1.0527885
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LogD (pH = 7.4)
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3.3815157
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Log P
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5.012031
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Molar Refractivity
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169.5163 cm3
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Polarizability
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67.214455 Å3
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Polar Surface Area
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131.11 Å2
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Rotatable Bonds
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25
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Lipinski's Rule of Five
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false
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DETAILS
DETAILS
TRC
PATENTS
PATENTS
PubChem Patent
Google Patent