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2-[(1S,2R,8S,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,8,15-trimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]-2-oxoethyl acetate
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ChemBase ID:
173785
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Molecular Formular:
C24H34O6
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Molecular Mass:
418.52316
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Monoisotopic Mass:
418.23553881
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SMILES and InChIs
SMILES:
C1CC(=O)C=C2[C@]1([C@@H]1[C@@H](C[C@@H]2C)[C@H]2[C@](C[C@@H]1O)([C@](CC2)(C(=O)COC(=O)C)O)C)C
Canonical SMILES:
CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2C[C@@H](C2=CC(=O)CC[C@]12C)C
InChI:
InChI=1S/C24H34O6/c1-13-9-16-17-6-8-24(29,20(28)12-30-14(2)25)23(17,4)11-19(27)21(16)22(3)7-5-15(26)10-18(13)22/h10,13,16-17,19,21,27,29H,5-9,11-12H2,1-4H3/t13-,16-,17-,19-,21+,22-,23-,24-/m0/s1
InChIKey:
ZWEFPCOQVDIOJD-LFYFAGGJSA-N
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Cite this record
CBID:173785 http://www.chembase.cn/molecule-173785.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-[(1S,2R,8S,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,8,15-trimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]-2-oxoethyl acetate
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IUPAC Traditional name
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2-[(1S,2R,8S,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,8,15-trimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]-2-oxoethyl acetate
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Synonyms
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(6α,11β)-21-(Acetyloxy)-11,17-dihydroxy-6-methylpregn-4-ene-3,20-dione
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17-Hydroxy-6α-methylcorticosterone 21-Acetate
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21-Acetoxy-11β,17-dihydroxy-6α-methylpregn-4-ene-3,20-dione
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NSC 19988
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U 7642
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6α-Methyl Hydrocortisone 21-Acetate
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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
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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12.61023
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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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2.003311
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LogD (pH = 7.4)
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2.0033083
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Log P
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2.003311
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Molar Refractivity
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111.1001 cm3
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Polarizability
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43.965054 Å3
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Polar Surface Area
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100.9 Å2
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Rotatable Bonds
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4
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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