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(1S,2R,5S,9R,10R,11S,15S)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-14-one
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ChemBase ID:
170184
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Molecular Formular:
C19H28O3
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Molecular Mass:
304.42382
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Monoisotopic Mass:
304.20384476
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SMILES and InChIs
SMILES:
C1[C@@H](CC2=C[C@@H]([C@@H]3[C@@H]([C@]2(C1)C)CC[C@]1([C@H]3CCC1=O)C)O)O
Canonical SMILES:
O[C@H]1CC[C@]2(C(=C[C@@H]([C@@H]3[C@@H]2CC[C@]2([C@H]3CCC2=O)C)O)C1)C
InChI:
InChI=1S/C19H28O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h10,12-15,17,20-21H,3-9H2,1-2H3/t12-,13-,14-,15-,17-,18-,19-/m0/s1
InChIKey:
OLPSAOWBSPXZEA-GCNMQWDSSA-N
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Cite this record
CBID:170184 http://www.chembase.cn/molecule-170184.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1S,2R,5S,9R,10R,11S,15S)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-14-one
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IUPAC Traditional name
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Synonyms
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(3β,7β)-3,7-Dihydroxyandrost-5-en-17-one
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3β,7β-Hydroxyandrost-5-en-17-one
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3β,7β-Dihydroxy-5-androsten-17-one
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3β,7β-Dihydroxy-5-androstene-17-one
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7-β-OH-DHEA
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7β-Hydroxy-DHEA
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7β-Hydroxydehydroepiandrosterone
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Androst-5-en-17-one-3β,7β-diol
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Androst-5-ene-17-one-3β,7β-diol
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Androst-5-ene-3β,7β-diol-17-one
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7β-Hydroxy Dehydro Epiandrosterone
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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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18.204233
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H Acceptors
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3
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H Donor
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2
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LogD (pH = 5.5)
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2.2088475
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LogD (pH = 7.4)
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2.2088478
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Log P
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2.2088478
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Molar Refractivity
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86.0974 cm3
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Polarizability
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33.878315 Å3
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Polar Surface Area
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57.53 Å2
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Rotatable Bonds
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0
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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
PATENTS
PATENTS
PubChem Patent
Google Patent