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128-20-1 molecular structure
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1-[(1S,2S,5R,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: 176898
Molecular Formular: C21H34O2
Molecular Mass: 318.49346
Monoisotopic Mass: 318.25588033
SMILES and InChIs

SMILES:
C1[C@H](C[C@@H]2[C@](C1)([C@@H]1[C@@H](CC2)[C@H]2[C@](CC1)([C@H](CC2)C(=O)C)C)C)O
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-YZRLXODZSA-N

Cite this record

CBID:176898 http://www.chembase.cn/molecule-176898.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(1S,2S,5R,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
pregnanolone
Synonyms
(3α,5β)-3-Hydroxy-pregnan-20-one
3-Deoxo-3α-hydroxy-5β-dihydroprogesterone
3α,5β-Pregnanolone
3α,5β-Tetrahydroprogesterone
3α-Hydroxy-20-oxo-5β-pregnane
3α-Hydroxy-5β-tetrahydroprogesterone
NSC 82867
5β-Pregnan-3α-ol-20-one
CAS Number
128-20-1
PubChem SID
164232808
PubChem CID
31402

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC P711300 external link Add to cart
PubChem 31402 external link
Data Source Data ID Price
TRC
P711300 external link Add to cart Please log in.
Data Source Data ID
PubChem 31402 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Lipinski's Rule of Five true  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

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
149-151°C expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - P711300 external link
A hyponotic-anaesthetic agent.

REFERENCES

REFERENCES

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  • • Gyermek, et al.: J. Med. Chem., 11, 117 (1968)
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PATENTS

PATENTS

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INTERNET

INTERNET

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