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906-83-2 molecular structure
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(1S,2S,5S,7S,10R,11S,14S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl acetate

ChemBase ID: 104545
Molecular Formular: C23H36O3
Molecular Mass: 360.53014
Monoisotopic Mass: 360.26644501
SMILES and InChIs

SMILES:
O=C(C)[C@@H]1[C@]2(CC[C@H]3[C@H]([C@@H]2CC1)CC[C@H]1C[C@@H](OC(=O)C)CC[C@]31C)C
Canonical SMILES:
CC(=O)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/C23H36O3/c1-14(24)19-7-8-20-18-6-5-16-13-17(26-15(2)25)9-11-22(16,3)21(18)10-12-23(19,20)4/h16-21H,5-13H2,1-4H3/t16-,17-,18-,19+,20-,21-,22-,23+/m0/s1
InChIKey:
GFHOQCXDABGYAL-POBGKJHXSA-N

Cite this record

CBID:104545 http://www.chembase.cn/molecule-104545.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)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl acetate
IUPAC Traditional name
3β-acetoxy-5α-pregnan-20-one
Synonyms
5α-PREGNAN-3β-OL-20-ONE-3β-ACETATE
CAS Number
906-83-2
PubChem SID
162092769
PubChem CID
227113

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
02156355 external link Add to cart Please log in.
Data Source Data ID
PubChem 227113 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.403042  H Acceptors
H Donor LogD (pH = 5.5) 4.4280634 
LogD (pH = 7.4) 4.4280634  Log P 4.4280634 
Molar Refractivity 102.0582 cm3 Polarizability 41.01097 Å3
Polar Surface Area 43.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02156355 external link
(Allopregnanolone acetate; 3β-Hydroxy-5α-pregnan-20-one acetate)
Crystalline

REFERENCES

REFERENCES

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PATENTS

PATENTS

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