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77710-64-6 molecular structure
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(2S,3S,4S,5R,6R)-6-{[(1S,2R,10S,11S,14S,15S,17R)-14-acetyl-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-17-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

ChemBase ID: 171159
Molecular Formular: C27H38O9
Molecular Mass: 506.58522
Monoisotopic Mass: 506.2515828
SMILES and InChIs

SMILES:
C1C(=O)C=C2[C@](C1)([C@@H]1[C@@H](CC2)[C@H]2[C@](C[C@H]1O[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)C(=O)O)O)O)O)([C@H](CC2)C(=O)C)C)C
Canonical SMILES:
O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2[C@H](O[C@@H]2O[C@@H](C(=O)O)[C@H]([C@@H]([C@@H]2O)O)O)C[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C
InChI:
InChI=1S/C27H38O9/c1-12(28)16-6-7-17-15-5-4-13-10-14(29)8-9-26(13,2)19(15)18(11-27(16,17)3)35-25-22(32)20(30)21(31)23(36-25)24(33)34/h10,15-23,25,30-32H,4-9,11H2,1-3H3,(H,33,34)/t15-,16+,17-,18+,19+,20-,21-,22+,23-,25+,26-,27+/m0/s1
InChIKey:
WVTMNZAPPOMZST-RKCIHFDFSA-N

Cite this record

CBID:171159 http://www.chembase.cn/molecule-171159.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,3S,4S,5R,6R)-6-{[(1S,2R,10S,11S,14S,15S,17R)-14-acetyl-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-17-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
IUPAC Traditional name
progesterone 11α-glucuronide
Synonyms
(11α)-3,20-Dioxopregn-4-en-11-yl β-D-Glucopyranosiduronic Acid
11α-Glucuronylprogesterone
11α-Hydroxyprogesterone 11-Glucuronide
11α-Hydroxy Progesterone β-D-Glucuronide
CAS Number
77710-64-6
PubChem SID
164227069
PubChem CID
53356726

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC H952345 external link Add to cart
PubChem 53356726 external link
Data Source Data ID Price
TRC
H952345 external link Add to cart Please log in.
Data Source Data ID
PubChem 53356726 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5949183  H Acceptors
H Donor LogD (pH = 5.5) -0.5109811 
LogD (pH = 7.4) -1.9555341  Log P 1.3892785 
Molar Refractivity 126.5785 cm3 Polarizability 50.61668 Å3
Polar Surface Area 150.59 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Methanol expand Show data source
Apperance
White Solid expand Show data source
Melting Point
216-220°C 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 - H952345 external link
A progesterone derivative.

REFERENCES

REFERENCES

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  • • Sauer, M. J., et al.: J. Steroid Biochem., 26, 165 (1987)
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PATENTS

PATENTS

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INTERNET

INTERNET

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