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1165-28-2 molecular structure
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(1S,2S,5R,7R,10R,11S,14R,15S)-14-[(1R)-1-hydroxyethyl]-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecane-5,14-diol

ChemBase ID: 131952
Molecular Formular: C21H36O3
Molecular Mass: 336.50874
Monoisotopic Mass: 336.26644501
SMILES and InChIs

SMILES:
C[C@H]([C@]1(CC[C@@H]2[C@@]1(CC[C@H]1[C@H]2CC[C@H]2[C@@]1(CC[C@H](C2)O)C)C)O)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@]2(O)[C@H](O)C)C)C
InChI:
InChI=1S/C21H36O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h13-18,22-24H,4-12H2,1-3H3/t13-,14-,15-,16-,17+,18+,19+,20+,21+/m1/s1
InChIKey:
SCPADBBISMMJAW-OYMMSLOLSA-N

Cite this record

CBID:131952 http://www.chembase.cn/molecule-131952.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2S,5R,7R,10R,11S,14R,15S)-14-[(1R)-1-hydroxyethyl]-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecane-5,14-diol
IUPAC Traditional name
(1S,2S,5R,7R,10R,11S,14R,15S)-14-[(1R)-1-hydroxyethyl]-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecane-5,14-diol
Synonyms
3α,17α,20β-Trihydroxy-5β-pregnane
5β-Pregnane-3α,17α,20β-triol
CAS Number
1165-28-2
EC Number
214-614-3
PubChem SID
162226229
PubChem CID
101997

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
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Data Source Data ID
PubChem 101997 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.417381  H Acceptors
H Donor LogD (pH = 5.5) 2.8539984 
LogD (pH = 7.4) 2.8539982  Log P 2.8539987 
Molar Refractivity 95.2319 cm3 Polarizability 38.348473 Å3
Polar Surface Area 60.69 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

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