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41906-06-3 molecular structure
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14-acetyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl acetate

ChemBase ID: 132743
Molecular Formular: C23H34O4
Molecular Mass: 374.51366
Monoisotopic Mass: 374.24570957
SMILES and InChIs

SMILES:
CC(=O)C1(CCC2C1(CCC1C2CC=C2C1(CCC(C2)OC(=O)C)C)C)O
Canonical SMILES:
CC(=O)OC1CCC2(C(=CCC3C2CCC2(C3CCC2(O)C(=O)C)C)C1)C
InChI:
InChI=1S/C23H34O4/c1-14(24)23(26)12-9-20-18-6-5-16-13-17(27-15(2)25)7-10-21(16,3)19(18)8-11-22(20,23)4/h5,17-20,26H,6-13H2,1-4H3
InChIKey:
IQCNQJXIOWBNAT-UHFFFAOYSA-N

Cite this record

CBID:132743 http://www.chembase.cn/molecule-132743.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
14-acetyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl acetate
IUPAC Traditional name
14-acetyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl acetate
Synonyms
3β,17α-Dihydroxy-5-pregnen-20-one 3-acetate
5-Pregnene-3β,17α-diol-20-one 3-acetate
17α-Hydroxypregnenolone 3-acetate
CAS Number
41906-06-3
MDL Number
MFCD00046233
PubChem SID
162227020
24895670
PubChem CID
275500

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
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Data Source Data ID
PubChem 275500 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.699632  H Acceptors
H Donor LogD (pH = 5.5) 3.2750587 
LogD (pH = 7.4) 3.2750566  Log P 3.2750587 
Molar Refractivity 104.3082 cm3 Polarizability 41.39284 Å3
Polar Surface Area 63.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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