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850-52-2 molecular structure
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(10S,11S,14R,15S)-14-hydroxy-15-methyl-14-(prop-2-en-1-yl)tetracyclo[8.7.0.02,7.011,15]heptadeca-1,6,16-trien-5-one

ChemBase ID: 312695
Molecular Formular: C21H26O2
Molecular Mass: 310.42994
Monoisotopic Mass: 310.19328007
SMILES and InChIs

SMILES:
C1C(=O)C=C2C(=C3[C@@H](CC2)[C@H]2[C@](C=C3)([C@@](CC2)(CC=C)O)C)C1
Canonical SMILES:
C=CC[C@]1(O)CC[C@@H]2[C@]1(C)C=CC1=C3CCC(=O)C=C3CC[C@@H]21
InChI:
InChI=1S/C21H26O2/c1-3-10-21(23)12-9-19-18-6-4-14-13-15(22)5-7-16(14)17(18)8-11-20(19,21)2/h3,8,11,13,18-19,23H,1,4-7,9-10,12H2,2H3/t18-,19+,20+,21+/m1/s1
InChIKey:
VWAUPFMBXBWEQY-ANULTFPQSA-N

Cite this record

CBID:312695 http://www.chembase.cn/molecule-312695.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(10S,11S,14R,15S)-14-hydroxy-15-methyl-14-(prop-2-en-1-yl)tetracyclo[8.7.0.02,7.011,15]heptadeca-1,6,16-trien-5-one
IUPAC Traditional name
regumate
Synonyms
Altrenogest
CAS Number
850-52-2

DATA SOURCES

DATA SOURCES

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Data Source Data ID
Selleck Chemicals S3167 external link Add to cart
Data Source Data ID Price
Selleck Chemicals
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.903387  H Acceptors
H Donor LogD (pH = 5.5) 3.1978962 
LogD (pH = 7.4) 3.197897  Log P 3.197897 
Molar Refractivity 95.462 cm3 Polarizability 36.23286 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Pharmacology Properties Product Information Bioassay(PubChem)
Target
Estrogen expand Show data source
progestogen Receptor expand Show data source
Salt Data
Free Base expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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