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2-[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]-2-oxoacetaldehyde hydrate
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ChemBase ID:
170041
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Molecular Formular:
C21H30O6
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Molecular Mass:
378.4593
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Monoisotopic Mass:
378.20423868
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SMILES and InChIs
SMILES:
O.C1CC(=O)C=C2[C@]1([C@@H]1[C@@H](CC2)[C@H]2[C@](C[C@@H]1O)([C@](CC2)(C(=O)C=O)O)C)C
Canonical SMILES:
O=CC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C.O
InChI:
InChI=1S/C21H28O5.H2O/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19;/h9,11,14-16,18,24,26H,3-8,10H2,1-2H3;1H2/t14-,15-,16-,18+,19-,20-,21-;/m0./s1
InChIKey:
RHUDCNJUXZQHJL-WDCKKOMHSA-N
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Cite this record
CBID:170041 http://www.chembase.cn/molecule-170041.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]-2-oxoacetaldehyde hydrate
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IUPAC Traditional name
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2-[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]-2-oxoacetaldehyde hydrate
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Synonyms
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(11β)-11,17-Dihydroxy-3,20-dioxopregn-4-en-21-al
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11β,17-Dihydroxy-3,20-dioxopregn-4-en-21-al Hydrate
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11β,17-Dihydroxy-4-pregnene-3,20,21-trione Hydrate
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21-Dehydrocortisol
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Cortisol-21-aldehyde
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Dehydrocortisol
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NSC 15472
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Hydrocortisone 21-Aldehyde Hydrate
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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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12.519679
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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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2.182085
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LogD (pH = 7.4)
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2.182082
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Log P
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2.1820853
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Molar Refractivity
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96.5541 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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2
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
TRC
PATENTS
PATENTS
PubChem Patent
Google Patent