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64701-11-7 molecular structure
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(2R,3R,4R,5S,6R)-6-{[(1S,2R,10R,11S,14R,15S)-14-ethynyl-15-methyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

ChemBase ID: 175615
Molecular Formular: C26H34O8
Molecular Mass: 474.54336
Monoisotopic Mass: 474.22536805
SMILES and InChIs

SMILES:
O=C1CC[C@H]2C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(C#C)O[C@H]1O[C@@H]([C@@H]([C@H]([C@H]1O)O)O)C(=O)O)C
Canonical SMILES:
C#C[C@@]1(CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@H]12)O[C@H]1O[C@H](C(=O)O)[C@@H]([C@H]([C@H]1O)O)O
InChI:
InChI=1S/C26H34O8/c1-3-26(34-24-21(30)19(28)20(29)22(33-24)23(31)32)11-9-18-17-6-4-13-12-14(27)5-7-15(13)16(17)8-10-25(18,26)2/h1,12,15-22,24,28-30H,4-11H2,2H3,(H,31,32)/t15-,16+,17+,18-,19+,20+,21-,22+,24+,25-,26-/m0/s1
InChIKey:
CQOHDQNOAACQBL-LEUUCSQGSA-N

Cite this record

CBID:175615 http://www.chembase.cn/molecule-175615.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,3R,4R,5S,6R)-6-{[(1S,2R,10R,11S,14R,15S)-14-ethynyl-15-methyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
IUPAC Traditional name
(2R,3R,4R,5S,6R)-6-{[(1S,2R,10R,11S,14R,15S)-14-ethynyl-15-methyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
Synonyms
(17α)-3-Οxo-19-norpregn-4-en-20-yn-17-yl β-D-Glucopyranosiduronic Acid
Norethindrone Glucuronide
Norethindrone β-D-Glucuronide
CAS Number
64701-11-7
PubChem SID
164231525
PubChem CID
71751192

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC N676005 external link Add to cart
PubChem 71751192 external link
Data Source Data ID Price
TRC
N676005 external link Add to cart Please log in.
Data Source Data ID
PubChem 71751192 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5531397  H Acceptors
H Donor LogD (pH = 5.5) -0.17386536 
LogD (pH = 7.4) -1.5921638  Log P 1.7666669 
Molar Refractivity 119.7052 cm3 Polarizability 47.578915 Å3
Polar Surface Area 133.52 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Water expand Show data source
Apperance
Off-White Solid expand Show data source
Melting Point
198-200°C (dec.) expand Show data source
Storage Condition
Hygroscopic, -20°C Freezer, Under Inert Atmosphere expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - N676005 external link
A metabolite of Norethindrone (N676000).

REFERENCES

REFERENCES

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  • • Layne, D.S., et al.: Biochem. Pharmacol., 12, 905 (1963)
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PATENTS

PATENTS

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INTERNET

INTERNET

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