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23814-68-8 molecular structure
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(1S,2S,3S,5R,11R,12S,15R,16S)-15-acetyl-7-chloro-2,16-dimethyl-6-oxopentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dien-15-yl acetate

ChemBase ID: 166067
Molecular Formular: C24H29ClO4
Molecular Mass: 416.93766
Monoisotopic Mass: 416.17543709
SMILES and InChIs

SMILES:
[C@H]12[C@H](C(=O)C(=C3[C@]1([C@@H]1[C@@H](C=C3)[C@H]3[C@](CC1)([C@@](CC3)(OC(=O)C)C(=O)C)C)C)Cl)C2
Canonical SMILES:
CC(=O)O[C@@]1(CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C=CC2=C(C(=O)[C@H]3[C@@H]([C@]12C)C3)Cl)C(=O)C
InChI:
InChI=1S/C24H29ClO4/c1-12(26)24(29-13(2)27)10-8-16-14-5-6-18-20(25)21(28)15-11-19(15)23(18,4)17(14)7-9-22(16,24)3/h5-6,14-17,19H,7-11H2,1-4H3/t14-,15+,16-,17-,19-,22-,23+,24-/m0/s1
InChIKey:
ZNUBISXESKUWMN-HHRTUPDESA-N

Cite this record

CBID:166067 http://www.chembase.cn/molecule-166067.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2S,3S,5R,11R,12S,15R,16S)-15-acetyl-7-chloro-2,16-dimethyl-6-oxopentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dien-15-yl acetate
IUPAC Traditional name
(1S,2S,3S,5R,11R,12S,15R,16S)-15-acetyl-7-chloro-2,16-dimethyl-6-oxopentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dien-15-yl acetate
Synonyms
4-Chloro-1β,2β-dihydro-17-hydroxy-3'H-cyclopropa[1,2]pregna-1,4,6-triene-3,20-dione Acetate
6-Deschloro-4-chloro Cyproterone Acetate
CAS Number
23814-68-8
PubChem SID
162260200
PubChem CID
71315540

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D288515 external link Add to cart
PubChem 71315540 external link
Data Source Data ID Price
TRC
D288515 external link Add to cart Please log in.
Data Source Data ID
PubChem 71315540 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.826365  H Acceptors
H Donor LogD (pH = 5.5) 3.7910461 
LogD (pH = 7.4) 3.7910461  Log P 3.7910461 
Molar Refractivity 111.8846 cm3 Polarizability 43.57842 Å3
Polar Surface Area 60.44 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

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 - D288515 external link
An impurity of Cyproterone acetate (C989100).

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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