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47575-61-1 molecular structure
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4-{[(1S,10R,11S,13R,14R,15S)-13,14-dihydroxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-5-yl]oxy}-4-oxobutanoic acid

ChemBase ID: 168197
Molecular Formular: C22H28O6
Molecular Mass: 388.45412
Monoisotopic Mass: 388.18858862
SMILES and InChIs

SMILES:
c1c(cc2c(c1)[C@@H]1[C@@H](CC2)[C@H]2[C@](CC1)([C@H]([C@@H](C2)O)O)C)OC(=O)CCC(=O)O
Canonical SMILES:
OC(=O)CCC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@H]([C@@H]2O)O)C
InChI:
InChI=1S/C22H28O6/c1-22-9-8-15-14-5-3-13(28-20(26)7-6-19(24)25)10-12(14)2-4-16(15)17(22)11-18(23)21(22)27/h3,5,10,15-18,21,23,27H,2,4,6-9,11H2,1H3,(H,24,25)/t15-,16-,17+,18-,21+,22+/m1/s1
InChIKey:
RRGGODVYWMYRLA-TZVXGSHHSA-N

Cite this record

CBID:168197 http://www.chembase.cn/molecule-168197.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-{[(1S,10R,11S,13R,14R,15S)-13,14-dihydroxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-5-yl]oxy}-4-oxobutanoic acid
IUPAC Traditional name
4-{[(1S,10R,11S,13R,14R,15S)-13,14-dihydroxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-5-yl]oxy}-4-oxobutanoic acid
Synonyms
(16α,17β)-Estra-1,3,5(10)-triene-3,16,17-triol 1-(Hydrogen Butanedioate)
Estriol 3-Succinate
CAS Number
47575-61-1
PubChem SID
162262329
PubChem CID
54281737

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC E668900 external link Add to cart
PubChem 54281737 external link
Data Source Data ID Price
TRC
E668900 external link Add to cart Please log in.
Data Source Data ID
PubChem 54281737 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.852846  H Acceptors
H Donor LogD (pH = 5.5) 0.75511247 
LogD (pH = 7.4) -0.83102745  Log P 2.4062867 
Molar Refractivity 101.311 cm3 Polarizability 39.995186 Å3
Polar Surface Area 104.06 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

TRC TRC
Toronto Research Chemicals - E668900 external link
Conjugated Estriol analog, used in hormone replacement therapy for postmenopausal women.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Clarke, R., et al.: Biol., 48, 21 (2001)
  • • Casper, J., et al.: J. Biol. Chem., 280, 13071 (2001)
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PATENTS

PATENTS

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INTERNET

INTERNET

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