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26439-43-0 molecular structure
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2-[(1S,2S,7R,10R,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0?,?.0??,??]heptadecan-14-yl]-2-oxoethyl acetate

ChemBase ID: 107292
Molecular Formular: C23H34O5
Molecular Mass: 390.51306
Monoisotopic Mass: 390.24062419
SMILES and InChIs

SMILES:
CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
Canonical SMILES:
O=C1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(O)C(=O)COC(=O)C)C)C
InChI:
InChI=1S/C23H34O5/c1-14(24)28-13-20(26)23(27)11-8-19-17-5-4-15-12-16(25)6-9-21(15,2)18(17)7-10-22(19,23)3/h15,17-19,27H,4-13H2,1-3H3/t15-,17-,18+,19+,21+,22+,23+/m1/s1
InChIKey:
SDSTWQKFZBIDEK-VBDJFXSVSA-N

Cite this record

CBID:107292 http://www.chembase.cn/molecule-107292.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(1S,2S,7R,10R,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0?,?.0??,??]heptadecan-14-yl]-2-oxoethyl acetate
IUPAC Traditional name
2-[(1S,2S,7R,10R,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0?,?.0??,??]heptadecan-14-yl]-2-oxoethyl acetate
Synonyms
PREGNANE-17 α,21-DIOL-3,20-DIONE-21-ACETATE
CAS Number
26439-43-0
PubChem SID
162093178
PubChem CID
21139576

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
MP Biomedicals
05203248 external link Add to cart Please log in.
Data Source Data ID
PubChem 21139576 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.616943  H Acceptors
H Donor LogD (pH = 5.5) 3.070891 
LogD (pH = 7.4) 3.0708883  Log P 3.070891 
Molar Refractivity 104.1323 cm3 Polarizability 41.72892 Å3
Polar Surface Area 80.67 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 - 05203248 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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