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60023-92-9 molecular structure
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(1S,2R,10S,11S,14S,15S,17S)-14,17-dihydroxy-2,14,15-trimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-diene-4-carboxylic acid

ChemBase ID: 129308
Molecular Formular: C21H28O5
Molecular Mass: 360.44402
Monoisotopic Mass: 360.193674
SMILES and InChIs

SMILES:
C[C@@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]1[C@H]2CCC2=CC(=O)C(=C[C@]12C)C(=O)O)O)C)O
Canonical SMILES:
O[C@H]1C[C@@]2(C)[C@H]([C@H]3[C@H]1[C@@]1(C)C=C(C(=O)O)C(=O)C=C1CC3)CC[C@]2(C)O
InChI:
InChI=1S/C21H28O5/c1-19-9-13(18(24)25)15(22)8-11(19)4-5-12-14-6-7-21(3,26)20(14,2)10-16(23)17(12)19/h8-9,12,14,16-17,23,26H,4-7,10H2,1-3H3,(H,24,25)/t12-,14-,16-,17+,19-,20-,21-/m0/s1
InChIKey:
JOFBZBDWOWPUMO-QARKFJNLSA-N

Cite this record

CBID:129308 http://www.chembase.cn/molecule-129308.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2R,10S,11S,14S,15S,17S)-14,17-dihydroxy-2,14,15-trimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-diene-4-carboxylic acid
IUPAC Traditional name
roxibolone
Synonyms
11β,17β-Dihydroxy-17-methyl-3-oxoandrosta-1,4-diene-2-carboxylic acid
Roxibolone
CAS Number
60023-92-9
PubChem SID
162223602
PubChem CID
68795
Wikipedia Title
Roxibolone

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.1339564  H Acceptors
H Donor LogD (pH = 5.5) 0.5409244 
LogD (pH = 7.4) -1.1549855  Log P 1.9223018 
Molar Refractivity 97.8281 cm3 Polarizability 37.86173 Å3
Polar Surface Area 94.83 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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