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128-21-2 molecular structure
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1-[(1S,2S,5S,7R,10R,11S,14S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]ethan-1-one

ChemBase ID: 131657
Molecular Formular: C21H34O2
Molecular Mass: 318.49346
Monoisotopic Mass: 318.25588033
SMILES and InChIs

SMILES:
CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]1[C@H]2CC[C@H]2[C@@]1(CC[C@@H](C2)O)C)C
Canonical SMILES:
O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C
InChI:
InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15+,16+,17-,18+,19+,20+,21-/m1/s1
InChIKey:
AURFZBICLPNKBZ-GRWISUQFSA-N

Cite this record

CBID:131657 http://www.chembase.cn/molecule-131657.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(1S,2S,5S,7R,10R,11S,14S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]ethan-1-one
IUPAC Traditional name
epipregnanolone
Synonyms
5β-Pregnan-3β-ol-20-one
3β-羟基-5β-四氢-孕酮
3β-羟基-5β-孕甾-20-酮
孕烷醇酮
5β-孕甾-3β-醇-20-酮
CAS Number
128-21-2
PubChem SID
162225934
PubChem CID
228491

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
P5385 external link Add to cart Please log in.
Data Source Data ID
PubChem 228491 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.296396  H Acceptors
H Donor LogD (pH = 5.5) 3.986938 
LogD (pH = 7.4) 3.986938  Log P 3.986938 
Molar Refractivity 92.9067 cm3 Polarizability 37.18642 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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