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1313382-32-9 molecular structure
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(1S,8S,10R,11S,14S,15S)-5,8-dihydroxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-14-yl pentanoate

ChemBase ID: 170504
Molecular Formular: C23H32O4
Molecular Mass: 372.49778
Monoisotopic Mass: 372.2300595
SMILES and InChIs

SMILES:
c1cc(cc2c1[C@@H]1[C@@H](C[C@@H]2O)[C@H]2[C@](CC1)([C@H](CC2)OC(=O)CCCC)C)O
Canonical SMILES:
CCCCC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@@H](c2c1ccc(c2)O)O
InChI:
InChI=1S/C23H32O4/c1-3-4-5-22(26)27-21-9-8-19-17-13-20(25)18-12-14(24)6-7-15(18)16(17)10-11-23(19,21)2/h6-7,12,16-17,19-21,24-25H,3-5,8-11,13H2,1-2H3/t16-,17-,19+,20+,21+,23+/m1/s1
InChIKey:
PRZIFAMBDFWLSI-CGHIAJOVSA-N

Cite this record

CBID:170504 http://www.chembase.cn/molecule-170504.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,8S,10R,11S,14S,15S)-5,8-dihydroxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-14-yl pentanoate
IUPAC Traditional name
(1S,8S,10R,11S,14S,15S)-5,8-dihydroxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-14-yl pentanoate
Synonyms
(6α,17β)-Estra-1,3,5(10)-triene-3,6-17-triol 17-Pentanoate
6α-Hydroxy-17β-estradiol Valerate
(17β)-Valeryloxyestra-1,3,5(10)-triene-3,6α-diol Valerate
6α-Hydroxy-17β-estradiol 17-Valerate
(6β,17β)-Estra-1,3,5(10)-triene-3,6,17-triol 17-Pentanoate
6β-Hydroxy-17β-estradiol Valerate
(17β)-Valeryloxyestra-1,3,5(10)-triene-3,6β-diol Valerate
6β-Hydroxy-17β-estradiol 17-Valerate
CAS Number
1313382-32-9
1313382-26-1
PubChem SID
164226414
PubChem CID
71748999

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 71748999 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.622359  H Acceptors
H Donor LogD (pH = 5.5) 4.5454564 
LogD (pH = 7.4) 4.5429087  Log P 4.545489 
Molar Refractivity 104.4006 cm3 Polarizability 41.35148 Å3
Polar Surface Area 66.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

TRC TRC
Toronto Research Chemicals - H941870 external link
A potential impurity of Estradiol 17-Valerate (E888860).
Toronto Research Chemicals - H941875 external link
A potential impurity of Estradiol 17-Valerate (E888860).

REFERENCES

REFERENCES

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PATENTS

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