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1-[(1S,2S,5S,7R,10R,11S,14S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]ethan-1-one
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ChemBase ID:
131657
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Molecular Formular:
C21H34O2
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Molecular Mass:
318.49346
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Monoisotopic Mass:
318.25588033
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SMILES and InChIs
SMILES:
CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]1[C@H]2CC[C@H]2[C@@]1(CC[C@@H](C2)O)C)C
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)C)C)C
InChI:
InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15+,16+,17-,18+,19+,20+,21-/m1/s1
InChIKey:
AURFZBICLPNKBZ-GRWISUQFSA-N
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Cite this record
CBID:131657 http://www.chembase.cn/molecule-131657.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-[(1S,2S,5S,7R,10R,11S,14S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]ethan-1-one
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IUPAC Traditional name
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Synonyms
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5β-Pregnan-3β-ol-20-one
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3β-羟基-5β-四氢-孕酮
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3β-羟基-5β-孕甾-20-酮
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孕烷醇酮
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5β-孕甾-3β-醇-20-酮
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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
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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18.296396
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H Acceptors
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2
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H Donor
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1
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LogD (pH = 5.5)
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3.986938
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LogD (pH = 7.4)
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3.986938
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Log P
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3.986938
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Molar Refractivity
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92.9067 cm3
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Polarizability
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37.18642 Å3
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Polar Surface Area
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37.3 Å2
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Rotatable Bonds
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1
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Safety Information
Bioassay(PubChem)
German water hazard class
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3
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Show
data source
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Personal Protective Equipment
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Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent