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148127-12-2 molecular structure
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calcium bis((3R,5R)-7-[15-fluoro-4-oxo-5-(phenylcarbamoyl)-5-(propan-2-yl)-3-azatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),7,9,11,13,15-heptaen-3-yl]-3,5-dihydroxyheptanoate)

ChemBase ID: 160875
Molecular Formular: C66H64CaF2N4O12
Molecular Mass: 1183.3087664
Monoisotopic Mass: 1182.41147093
SMILES and InChIs

SMILES:
c12c(N(C(=O)C1(C(=O)Nc1ccccc1)C(C)C)CC[C@H](C[C@H](CC(=O)[O-])O)O)c1c(c3c2cccc3)cc(cc1)F.c12c(N(C(=O)C1(C(=O)Nc1ccccc1)C(C)C)CC[C@H](C[C@H](CC(=O)[O-])O)O)c1c(c3c2cccc3)cc(cc1)F.[Ca+2]
Canonical SMILES:
O[C@@H](C[C@H](CC(=O)[O-])O)CCN1c2c3ccc(cc3c3c(c2C(C1=O)(C(C)C)C(=O)Nc1ccccc1)cccc3)F.O[C@@H](C[C@H](CC(=O)[O-])O)CCN1c2c3ccc(cc3c3c(c2C(C1=O)(C(C)C)C(=O)Nc1ccccc1)cccc3)F.[Ca+2]
InChI:
InChI=1S/2C33H33FN2O6.Ca/c2*1-19(2)33(31(41)35-21-8-4-3-5-9-21)29-25-11-7-6-10-24(25)27-16-20(34)12-13-26(27)30(29)36(32(33)42)15-14-22(37)17-23(38)18-28(39)40;/h2*3-13,16,19,22-23,37-38H,14-15,17-18H2,1-2H3,(H,35,41)(H,39,40);/q;;+2/p-2/t2*22-,23-,33?;/m11./s1
InChIKey:
IDFGWWRGRQICGY-SSRQMRPGSA-L

Cite this record

CBID:160875 http://www.chembase.cn/molecule-160875.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
calcium bis((3R,5R)-7-[15-fluoro-4-oxo-5-(phenylcarbamoyl)-5-(propan-2-yl)-3-azatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),7,9,11,13,15-heptaen-3-yl]-3,5-dihydroxyheptanoate)
IUPAC Traditional name
calcium bis((3R,5R)-7-[15-fluoro-5-isopropyl-4-oxo-5-(phenylcarbamoyl)-3-azatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),7,9,11,13,15-heptaen-3-yl]-3,5-dihydroxyheptanoate)
Synonyms
[3R-[1(βR*,δR*),3R*]]-9-Fluoro-2,3-dihydro-β,δ-dihydroxy-3-(1-methylethyl)-2-oxo-3-[(phenylamino)carbonyl]-1H-dibenz[e,g]indole-1-heptanoic Acid Calcium Salt
Atorvastatin Lactam Phenanthrene Calcium Salt Impurity
CAS Number
148127-12-2
PubChem SID
162255010
PubChem CID
71313520

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A791815 external link Add to cart
PubChem 71313520 external link
Data Source Data ID Price
TRC
A791815 external link Add to cart Please log in.
Data Source Data ID
PubChem 71313520 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9609146  H Acceptors
H Donor LogD (pH = 5.5) 2.5415587 
LogD (pH = 7.4) 0.90754205  Log P 4.0886 
Molar Refractivity 167.3141 cm3 Polarizability 61.81853 Å3
Polar Surface Area 130.0 Å2 Rotatable Bonds 20 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A791815 external link
Atorvastatin (A791750) impurity. A stable Atorvastatin formulation.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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