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(1S,2R,10S,11S,14S,15S,17S)-17-hydroxy-14-(2-hydroxyacetyl)-2-methyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-ene-15-carbaldehyde
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ChemBase ID:
159634
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Molecular Formular:
C21H28O5
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Molecular Mass:
360.44402
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Monoisotopic Mass:
360.193674
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SMILES and InChIs
SMILES:
C1C(=O)C=C2[C@](C1)([C@@H]1[C@@H](CC2)[C@H]2[C@@](C[C@@H]1O)([C@H](CC2)C(=O)CO)C=O)C
Canonical SMILES:
OCC(=O)[C@H]1CC[C@@H]2[C@@]1(C=O)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C
InChI:
InChI=1S/C21H28O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,11,14-17,19,22,25H,2-7,9-10H2,1H3/t14-,15-,16+,17-,19+,20-,21-/m0/s1
InChIKey:
PQSUYGKTWSAVDQ-HJTSIMOOSA-N
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Cite this record
CBID:159634 http://www.chembase.cn/molecule-159634.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1S,2R,10S,11S,14S,15S,17S)-17-hydroxy-14-(2-hydroxyacetyl)-2-methyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-ene-15-carbaldehyde
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IUPAC Traditional name
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(1S,2R,10S,11S,14S,15S,17S)-17-hydroxy-14-(2-hydroxyacetyl)-2-methyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-ene-15-carbaldehyde
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Synonyms
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(11β)-11,21-Dihydroxy-3,20-dioxopregn-4-en-18-al
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11β,21-Dihydroxypregn-4-ene-3,18,20-trione
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18-Formyl-11β,21-dihydroxy-4-pregnene-3,20-dione
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18-Oxocorticosterone
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Aldocorten
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Aldocortene
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Aldocortin
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Electrocortin
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Elektrocortin
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NSC 73856
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Reichstein X
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Aldosterone
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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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13.819593
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H Acceptors
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5
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H Donor
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2
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LogD (pH = 5.5)
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1.0556679
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LogD (pH = 7.4)
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1.0556678
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Log P
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1.0556679
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Molar Refractivity
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96.7918 cm3
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Polarizability
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37.741665 Å3
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Polar Surface Area
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91.67 Å2
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Rotatable Bonds
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3
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
TRC
Toronto Research Chemicals -
A514700
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An adrenocortical steroid which exerts regulatory influence on metabolism of electrolytes and water. Biologically active aldosterone isomer; a mineralocorticoid produced by the adrenal cortex that induces urinary excretion of K+ and renal reabsorptioon of |
REFERENCES
REFERENCES
From Suppliers
Google Scholar
PubMed
Google Books
- • Simpson, et al.: Experienta, 9, 333 (1953)
- • Morel, A., et al.: Nature, 356, 523 (1953)
- • Arima, S., et al.: Clin. Exp. Nephrol., 7, 172 (1953)
- • Hirasawa, A., et al.: Eur. J. Pharmacol., 267, 71 (1953)
- • Hiroyama, M., et al.: Mol. Endocrinol., 21, 247 (2007)
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PATENTS
PATENTS
PubChem Patent
Google Patent