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(1S,2S,5R,7S,10S,11S,14S,15S)-5-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-17-one
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ChemBase ID:
159733
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Molecular Formular:
C21H32O4
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Molecular Mass:
348.47638
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Monoisotopic Mass:
348.2300595
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SMILES and InChIs
SMILES:
C1[C@H](C[C@H]2[C@](C1)([C@@H]1[C@@H](CC2)[C@H]2[C@](CC1=O)([C@H](CC2)C(=O)CO)C)C)O
Canonical SMILES:
OCC(=O)[C@H]1CC[C@@H]2[C@]1(C)CC(=O)[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC[C@H](C2)O
InChI:
InChI=1S/C21H32O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h12-16,19,22-23H,3-11H2,1-2H3/t12-,13+,14-,15-,16+,19+,20-,21-/m0/s1
InChIKey:
XWYBFXIUISNTQG-VKMGZQQJSA-N
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Cite this record
CBID:159733 http://www.chembase.cn/molecule-159733.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1S,2S,5R,7S,10S,11S,14S,15S)-5-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-17-one
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IUPAC Traditional name
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Synonyms
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(3α,5α)-3,21-Dihydroxypregnane-11,20-dione
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3α,21-Dihydroxy-5α-pregnane-11,20-dione
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Alfadolone
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Alphadolone
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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13.864709
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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2.2464395
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LogD (pH = 7.4)
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2.2464392
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Log P
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2.2464395
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Molar Refractivity
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95.2762 cm3
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Polarizability
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37.886864 Å3
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Polar Surface Area
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74.6 Å2
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Rotatable Bonds
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2
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Safety Information
Product Information
Bioassay(PubChem)
DETAILS
DETAILS
TRC
Toronto Research Chemicals -
A575510
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Alphadolone or Alfadolone (INN) is a neuroactive steroid with hypnotic effects. Alphadolone is one of the components of Althesin. |
REFERENCES
REFERENCES
From Suppliers
Google Scholar
PubMed
Google Books
- • Harrison, N., et al.: J. Pharmacol. Exp. Ther., 241, 346 (1987)
- • Serrao, J., et al.: Anesthesiology, 70, 780 (1987)
- • Mistry, D., et al.: Exp. Physiol., 75, 199 (1987)
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PATENTS
PATENTS
PubChem Patent
Google Patent