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6030-80-4 molecular structure
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(1S,11S,15S)-15-methyl-14-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,9-tetraen-5-yl benzoate

ChemBase ID: 145650
Molecular Formular: C25H24O3
Molecular Mass: 372.45626
Monoisotopic Mass: 372.17254463
SMILES and InChIs

SMILES:
C[C@]12CC[C@@H]3c4ccc(cc4CC=C3[C@@H]1CCC2=O)OC(=O)c1ccccc1
Canonical SMILES:
O=C(c1ccccc1)Oc1ccc2c(c1)CC=C1[C@@H]2CC[C@]2([C@H]1CCC2=O)C
InChI:
InChI=1S/C25H24O3/c1-25-14-13-20-19-10-8-18(28-24(27)16-5-3-2-4-6-16)15-17(19)7-9-21(20)22(25)11-12-23(25)26/h2-6,8-10,15,20,22H,7,11-14H2,1H3/t20-,22+,25+/m1/s1
InChIKey:
UIXFQXUDHNMOTI-KJWPAHLWSA-N

Cite this record

CBID:145650 http://www.chembase.cn/molecule-145650.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,11S,15S)-15-methyl-14-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,9-tetraen-5-yl benzoate
IUPAC Traditional name
(1S,11S,15S)-15-methyl-14-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,9-tetraen-5-yl benzoate
Synonyms
Equilin benzoate
马烯雌酮苯甲酸盐
CAS Number
6030-80-4
MDL Number
MFCD00468046
PubChem SID
24871079
162239854
PubChem CID
111132

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
475106 external link Add to cart Please log in.
Data Source Data ID
PubChem 111132 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.642206  H Acceptors
H Donor LogD (pH = 5.5) 5.86845 
LogD (pH = 7.4) 5.86845  Log P 5.86845 
Molar Refractivity 109.7544 cm3 Polarizability 42.22486 Å3
Polar Surface Area 43.37 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
193-196 °C(lit.) expand Show data source
Optical Rotation
[α]22/D +225°, c = 1 in chloroform expand Show data source
RTECS
KD7875000 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
40 expand Show data source
Safety Statements
36 expand Show data source
GHS Pictograms
GHS08 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H351 expand Show data source
GHS Precautionary statements
P281 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C25H24O3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 475106 external link
Packaging
50 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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