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17alphalpha-Methyltestosterone O-beta-D-Glucuronide

CAT: 0572-TRC-M330040-10MGSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-M330040-10MGSize:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
120152-01-4
Hazard Statement
No Data Available
Smiles
C[C@@]1(CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)O[C@@H]5O[C@@H]([C@@H](O)C(O)C5O)C(=O)O
Molecular Formula
C26 H38 O8
Molecular Weight
478.575
InChI
InChI=1S/C26H38O8/c1-24-9-6-14(27)12-13(24)4-5-15-16(24)7-10-25(2)17(15)8-11-26(25,3)34-23-20(30)18(28)19(29)21(33-23)22(31)32/h12,15-21,23,28-30H,4-11H2,1-3H3,(H,31,32)/t15-,16+,17+,18?,19+,20?,21+,23+,24+,25+,26+/m1/s1
Additionnal Information
IUPAC name: (2S,3S,6S)-3,4,5-trihydroxy-6-[[(8R,9S,10R,13S,14S,17S)-10,13,17-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]oxane-2-carboxylic acid
Shipping Conditions
Room Temperature

Chemical Information

(2S,3S,6S)-3,4,5-trihydroxy-6-[[(8R,9S,10R,13S,14S,17S)-10,13,17-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]oxane-2-carboxylic acid
CAS Number120152-01-4
PubChem CID169443875
IUPAC Name(2S,3S,6S)-3,4,5-trihydroxy-6-[[(8R,9S,10R,13S,14S,17S)-10,13,17-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]oxane-2-carboxylic acid
Molecular FormulaC26H38O8
Molecular Weight478.6
XLogP2
Topological Polar Surface Area134
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count3
Heavy Atom Count34
Formal Charge0
Complexity901
SMILES
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@]4(C)O[C@H]5C(C([C@@H]([C@H](O5)C(=O)O)O)O)O)C
InChI
InChI=1S/C26H38O8/c1-24-9-6-14(27)12-13(24)4-5-15-16(24)7-10-25(2)17(15)8-11-26(25,3)34-23-20(30)18(28)19(29)21(33-23)22(31)32/h12,15-21,23,28-30H,4-11H2,1-3H3,(H,31,32)/t15-,16+,17+,18?,19+,20?,21+,23+,24+,25+,26+/m1/s1
InChIKey
OIUSIMZHVMRLJU-TVEAASPHSA-N
Chemical Structure
2D Structure
2D structure of (2S,3S,6S)-3,4,5-trihydroxy-6-[[(8R,9S,10R,13S,14S,17S)-10,13,17-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]oxane-2-carboxylic acid
CAS: 120152-01-4
CID: 169443875
Formula: C26H38O8
MW: 478.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight478.6
XLogP32
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count3
Exact Mass478.25666817
Monoisotopic Mass478.25666817
Topological Polar Surface Area134 Ų
Heavy Atom Count34
Formal Charge0
Complexity901
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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