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261506-27-8 molecular structure
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(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[(1S,9R,10R,11S,14S,15S)-14-hydroxy-15-methyl-9-[9-(4,4,5,5,5-pentafluoropentanesulfinyl)nonyl]tetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-5-yl]oxy}oxane-2-carboxylic acid

ChemBase ID: 169492
Molecular Formular: C38H55F5O9S
Molecular Mass: 782.894916
Monoisotopic Mass: 782.34869544
SMILES and InChIs

SMILES:
c1c(cc2c(c1)[C@@H]1[C@@H]([C@@H](C2)CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)[C@H]2[C@](CC1)([C@H](CC2)O)C)O[C@@H]1O[C@H]([C@H]([C@@H]([C@@H]1O)O)O)C(=O)O
Canonical SMILES:
O=S(CCCC(C(F)(F)F)(F)F)CCCCCCCCC[C@@H]1Cc2cc(ccc2[C@@H]2[C@@H]1[C@@H]1CC[C@@H]([C@]1(CC2)C)O)O[C@@H]1O[C@@H](C(=O)O)[C@H]([C@@H]([C@@H]1O)O)O
InChI:
InChI=1S/C38H55F5O9S/c1-36-17-15-26-25-12-11-24(51-35-32(47)30(45)31(46)33(52-35)34(48)49)21-23(25)20-22(29(26)27(36)13-14-28(36)44)10-7-5-3-2-4-6-8-18-53(50)19-9-16-37(39,40)38(41,42)43/h11-12,21-22,26-33,35,44-47H,2-10,13-20H2,1H3,(H,48,49)/t22-,26-,27+,28+,29-,30+,31+,32-,33+,35-,36+,53?/m1/s1
InChIKey:
RSOPWVCNVAHMQZ-HMGPPUQISA-N

Cite this record

CBID:169492 http://www.chembase.cn/molecule-169492.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[(1S,9R,10R,11S,14S,15S)-14-hydroxy-15-methyl-9-[9-(4,4,5,5,5-pentafluoropentanesulfinyl)nonyl]tetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-5-yl]oxy}oxane-2-carboxylic acid
IUPAC Traditional name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[(1S,9R,10R,11S,14S,15S)-14-hydroxy-15-methyl-9-[9-(4,4,5,5,5-pentafluoropentanesulfinyl)nonyl]tetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-5-yl]oxy}oxane-2-carboxylic acid
Synonyms
(7α,17β)-17-Hydroxy-7-[9-[(4,4,5,5,5-pentafluoropentyl)sulfinyl]nonyl]estra-1,3,5(10)-trien-3-yl β-D-Glucopyranosiduronic Acid
Fulvestrant 3-β-D-Glucuronide
CAS Number
261506-27-8
PubChem SID
162263624
PubChem CID
11072768

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC F862510 external link Add to cart
PubChem 11072768 external link
Data Source Data ID Price
TRC
F862510 external link Add to cart Please log in.
Data Source Data ID
PubChem 11072768 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.2988183  H Acceptors
H Donor LogD (pH = 5.5) 3.4400434 
LogD (pH = 7.4) 2.1976838  Log P 5.6240473 
Molar Refractivity 187.3488 cm3 Polarizability 73.10482 Å3
Polar Surface Area 153.75 Å2 Rotatable Bonds 18 
Lipinski's Rule of Five false 

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 - F862510 external link
A metabolite of Fulvestrant (F862500).

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Rao, P., et al.: J. Steroid Biochem., 25, 417 (1986)
  • • Wakeling, A., et al.: J. Steroid Biochem. Mol. Biol., 43, 173 (1986)
  • • DeFriend, D., et al.: Cancer Res., 54, 408 (1986)
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PATENTS

PATENTS

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INTERNET

INTERNET

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