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567-01-1 molecular structure
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2-hydroxy-1-[(1S,2S,5S,7S,10R,11S,14S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]ethan-1-one

ChemBase ID: 131472
Molecular Formular: C21H34O3
Molecular Mass: 334.49286
Monoisotopic Mass: 334.25079495
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)CO)C)O
Canonical SMILES:
OCC(=O)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC[C@@H](C2)O
InChI:
InChI=1S/C21H34O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h13-18,22-23H,3-12H2,1-2H3/t13-,14-,15-,16-,17-,18+,20-,21-/m0/s1
InChIKey:
CYKYBWRSLLXBOW-VTBMCCKRSA-N

Cite this record

CBID:131472 http://www.chembase.cn/molecule-131472.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-hydroxy-1-[(1S,2S,5S,7S,10R,11S,14S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]ethan-1-one
IUPAC Traditional name
2-hydroxy-1-[(1S,2S,5S,7S,10R,11S,14S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]ethanone
Synonyms
3β,21-Dihydroxy-5α-pregnan-20-one
3β,21-二羟基-5α-孕甾-20-酮
5α-孕甾-3β,21-二醇-20-酮
别孕烷-3β,21-二醇-20-酮
3β,21-二羟基-5α-孕甾-20-酮
CAS Number
567-01-1
PubChem SID
162225750
PubChem CID
11877475

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
P0648 external link Add to cart Please log in.
Data Source Data ID
PubChem 11877475 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.864726  H Acceptors
H Donor LogD (pH = 5.5) 3.16969 
LogD (pH = 7.4) 3.1696897  Log P 3.16969 
Molar Refractivity 94.6089 cm3 Polarizability 37.801956 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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