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15173-54-3 molecular structure
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(1S,2S,5S,7S,10R,11S,14S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecane-14-carboxylic acid

ChemBase ID: 131041
Molecular Formular: C20H32O3
Molecular Mass: 320.46628
Monoisotopic Mass: 320.23514488
SMILES and InChIs

SMILES:
C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2C(=O)O)C)O
Canonical SMILES:
O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2C(=O)O)C)C
InChI:
InChI=1S/C20H32O3/c1-19-9-7-13(21)11-12(19)3-4-14-15-5-6-17(18(22)23)20(15,2)10-8-16(14)19/h12-17,21H,3-11H2,1-2H3,(H,22,23)/t12-,13-,14-,15-,16-,17+,19-,20-/m0/s1
InChIKey:
KAYYIYDHRSEWHR-OWAZHJKWSA-N

Cite this record

CBID:131041 http://www.chembase.cn/molecule-131041.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2S,5S,7S,10R,11S,14S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecane-14-carboxylic acid
IUPAC Traditional name
(1S,2S,5S,7S,10R,11S,14S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecane-14-carboxylic acid
Synonyms
3β-Hydroxy-5α-etianic acid
3β-Hydroxy-5α-androstane-17β-carboxylic acid
CAS Number
15173-54-3
PubChem SID
162225319
PubChem CID
14561597

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
A6651 external link Add to cart Please log in.
Data Source Data ID
PubChem 14561597 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.807409  H Acceptors
H Donor LogD (pH = 5.5) 2.885102 
LogD (pH = 7.4) 1.1111386  Log P 3.6573124 
Molar Refractivity 89.3556 cm3 Polarizability 35.780537 Å3
Polar Surface Area 57.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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