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4611-05-6 molecular structure
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14'-hydroxy-3,3',14'-trimethyl-5-(2-methylprop-1-en-1-yl)-12'-oxospiro[oxolane-2,6'-tricyclo[9.3.0.0^{3,7}]tetradecan]-9'-ene-10'-carbaldehyde

ChemBase ID: 105282
Molecular Formular: C25H36O4
Molecular Mass: 400.55094
Monoisotopic Mass: 400.26135963
SMILES and InChIs

SMILES:
CC1CC(OC21CCC1(C)CC3C(C(=O)CC3(C)O)C(=CCC21)C=O)C=C(C)C
Canonical SMILES:
O=CC1=CCC2C(CC3C1C(=O)CC3(C)O)(C)CCC12OC(CC1C)C=C(C)C
InChI:
InChI=1S/C25H36O4/c1-15(2)10-18-11-16(3)25(29-18)9-8-23(4)12-19-22(20(27)13-24(19,5)28)17(14-26)6-7-21(23)25/h6,10,14,16,18-19,21-22,28H,7-9,11-13H2,1-5H3
InChIKey:
MWYYLZRWWNBROW-UHFFFAOYSA-N

Cite this record

CBID:105282 http://www.chembase.cn/molecule-105282.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
14'-hydroxy-3,3',14'-trimethyl-5-(2-methylprop-1-en-1-yl)-12'-oxospiro[oxolane-2,6'-tricyclo[9.3.0.0^{3,7}]tetradecan]-9'-ene-10'-carbaldehyde
IUPAC Traditional name
14'-hydroxy-3,3',14'-trimethyl-5-(2-methylprop-1-en-1-yl)-12'-oxospiro[oxolane-2,6'-tricyclo[9.3.0.0^{3,7}]tetradecan]-9'-ene-10'-carbaldehyde
Synonyms
Cochliobolin A
OPHIOBOLIN A
CAS Number
4611-05-6
PubChem SID
162092100
PubChem CID
5352017

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
02159636 external link Add to cart Please log in.
Data Source Data ID
PubChem 5352017 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.615091  H Acceptors
H Donor LogD (pH = 5.5) 3.5352538 
LogD (pH = 7.4) 3.5349946  Log P 3.5352569 
Molar Refractivity 115.0438 cm3 Polarizability 44.83165 Å3
Polar Surface Area 63.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
2-8°C expand Show data source
RTECS
RL1576000 expand Show data source
MSDS Link
Download expand Show data source
Purity
≥95% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02159636 external link
From Helminthosporium sp.
Purity: 95+%
Calmodulin inhibitor.

REFERENCES

REFERENCES

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  • • Leung, P.C., et al., Int. J. Biochem., 20: 1351 (1988).
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PATENTS

PATENTS

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INTERNET

INTERNET

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