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101932-71-2 molecular structure
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{[2-(14-cyano-3,5-dihydroxy-1-methoxy-4,6,8,9,13-pentamethyltetradeca-7,9,11,13-tetraen-1-yl)-7-[3-(2-{4-[4-(dimethylamino)-2,3-dihydroxy-5-methoxypentanamido]butan-2-yl}-1,3-oxazol-4-yl)prop-2-en-1-yl]-9-hydroxy-4,4,8-trimethyl-1,6-dioxaspiro[4.5]decan-3-yl]oxy}phosphonic acid

ChemBase ID: 105076
Molecular Formular: C50H81N4O15P
Molecular Mass: 1009.169701
Monoisotopic Mass: 1008.54360454
SMILES and InChIs

SMILES:
COCC(C(O)C(O)C(=O)NCCC(C)c1nc(co1)/C=C\CC1OC2(CC(O)C1C)OC(C(CC(O)C(C)C(O)C(C)/C=C(/C)\C(=C\C=C\C(=C\C#N)\C)\C)OC)C(OP(=O)(O)O)C2(C)C)N(C)C
Canonical SMILES:
COCC(C(C(C(=O)NCCC(c1occ(n1)/C=C\CC1OC2(CC(C1C)O)OC(C(C2(C)C)OP(=O)(O)O)C(CC(C(C(C(/C=C(\C(=C\C=C\C(=C\C#N)\C)\C)/C)C)O)C)O)OC)C)O)O)N(C)C
InChI:
InChI=1S/C50H81N4O15P/c1-29(20-22-51)16-14-17-30(2)32(4)24-33(5)42(57)35(7)38(55)25-41(65-13)45-46(69-70(61,62)63)49(8,9)50(68-45)26-39(56)34(6)40(67-50)19-15-18-36-27-66-48(53-36)31(3)21-23-52-47(60)44(59)43(58)37(28-64-12)54(10)11/h14-18,20,24,27,31,33-35,37-46,55-59H,19,21,23,25-26,28H2,1-13H3,(H,52,60)(H2,61,62,63)
InChIKey:
FKAWLXNLHHIHLA-UHFFFAOYSA-N

Cite this record

CBID:105076 http://www.chembase.cn/molecule-105076.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{[2-(14-cyano-3,5-dihydroxy-1-methoxy-4,6,8,9,13-pentamethyltetradeca-7,9,11,13-tetraen-1-yl)-7-[3-(2-{4-[4-(dimethylamino)-2,3-dihydroxy-5-methoxypentanamido]butan-2-yl}-1,3-oxazol-4-yl)prop-2-en-1-yl]-9-hydroxy-4,4,8-trimethyl-1,6-dioxaspiro[4.5]decan-3-yl]oxy}phosphonic acid
IUPAC Traditional name
[2-(14-cyano-3,5-dihydroxy-1-methoxy-4,6,8,9,13-pentamethyltetradeca-7,9,11,13-tetraen-1-yl)-7-[3-(2-{4-[4-(dimethylamino)-2,3-dihydroxy-5-methoxypentanamido]butan-2-yl}-1,3-oxazol-4-yl)prop-2-en-1-yl]-9-hydroxy-4,4,8-trimethyl-1,6-dioxaspiro[4.5]decan-3-yl]oxyphosphonic acid
Synonyms
CALYCULIN A
CAS Number
101932-71-2
PubChem SID
162092312
PubChem CID
71299719

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
02158378 external link Add to cart Please log in.
Data Source Data ID
PubChem 71299719 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.1460295  H Acceptors 16 
H Donor LogD (pH = 5.5) 1.6894811 
LogD (pH = 7.4) 0.49908644  Log P 1.7695262 
Molar Refractivity 267.0961 cm3 Polarizability 103.73827 Å3
Polar Surface Area 286.99 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
Download expand Show data source
Purity
≥95% expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02158378 external link
Purity: >95%
Phosphatase inhibitor with very potent inhibitory activity against both PP1 and PP2A phosphatases.
IC50 values of approximately 1 nm for both PP1 and PP2A.

REFERENCES

REFERENCES

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  • • Ishihara, H., et al., Biochem. Biophys. Res. Commun. , 159 : 871 (1989).
  • • Suganuma, M., et al., Cancer Res. , 50 : 3521 (1990).
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PATENTS

PATENTS

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INTERNET

INTERNET

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