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600-57-7 molecular structure
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(1S,2R,10S,11S,14S,15S,17S)-14-acetyl-17-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one

ChemBase ID: 138762
Molecular Formular: C21H30O3
Molecular Mass: 330.4611
Monoisotopic Mass: 330.21949482
SMILES and InChIs

SMILES:
CC(=O)[C@H]1CC[C@@H]2[C@@]1(C[C@@H]([C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)O)C
Canonical SMILES:
O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C
InChI:
InChI=1S/C21H30O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16+,17-,18-,19+,20-,21+/m0/s1
InChIKey:
BFZHCUBIASXHPK-ATWVFEABSA-N

Cite this record

CBID:138762 http://www.chembase.cn/molecule-138762.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2R,10S,11S,14S,15S,17S)-14-acetyl-17-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one
IUPAC Traditional name
11β-hydroxyprogesterone
Synonyms
11β-Hydroxy-4-pregnene-3,20-dione
11β-Hydroxypregn-4-ene-3,20-dione
4-Pregnen-11β-ol-3,20-dione
11β-Hydroxyprogesterone
11β-羟基-4-孕烯-3,20-二酮
11β-羟基孕-4-烯-3,20-二酮
4-孕烯-11β-醇-3,20-二酮
11β-羟孕酮
CAS Number
600-57-7
MDL Number
MFCD00064137
PubChem SID
162233013
PubChem CID
101788

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
286206 external link Add to cart Please log in.
Data Source Data ID
PubChem 101788 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.875326  H Acceptors
H Donor LogD (pH = 5.5) 2.83984 
LogD (pH = 7.4) 2.8398397  Log P 2.8398397 
Molar Refractivity 94.2978 cm3 Polarizability 37.013763 Å3
Polar Surface Area 54.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
Purity
98% expand Show data source
Empirical Formula (Hill Notation)
C21H30O3 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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