CAS
94135-33-8 Purity
96%
94135-33-8 Purity
96%
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11Beta,17,21-trihydroxy-6alpha-methylpregna-1,4-diene-3,20-dione 21-acetylsalicylate
CAS
94135-36-1
Catalog Number
ACM94135361
Category
Other Products
Molecular Weight
536.612740 [g/mol]
Molecular Formula
C31H36O8
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Specification
Synonyms
EINECS 302-905-9, 11beta,17,21-Trihydroxy-6alpha-methylpregna-1,4-diene-3,20-dione 21-acetylsalicylate, 94135-36-1
IUPAC Name
[2-[(6S,8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-acetyloxybenzoate
InChI Key
YOFQBOKKLYIOGE-NOQXCBQUSA-N
Exact Mass
536.24100
H-Bond Acceptor
8
H-Bond Donor
2
What is the molecular formula of 11Beta,17,21-trihydroxy-6alpha-methylpregna-1,4-diene-3,20-dione 21-acetylsalicylate?
The molecular formula is C31H36O8.
When was the structure of 11Beta,17,21-trihydroxy-6alpha-methylpregna-1,4-diene-3,20-dione 21-acetylsalicylate created and modified?
The structure was created on 2009-08-20 and modified on 2023-12-30.
What is the molecular weight of 11Beta,17,21-trihydroxy-6alpha-methylpregna-1,4-diene-3,20-dione 21-acetylsalicylate?
The molecular weight is 536.6 g/mol.
What is the IUPAC Name of 11Beta,17,21-trihydroxy-6alpha-methylpregna-1,4-diene-3,20-dione 21-acetylsalicylate?
[2-[(6S,8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-acetyloxybenzoate
What is the InChIKey of 11Beta,17,21-trihydroxy-6alpha-methylpregna-1,4-diene-3,20-dione 21-acetylsalicylate?
The InChIKey is YOFQBOKKLYIOGE-NOQXCBQUSA-N.
What is the Canonical SMILES of 11Beta,17,21-trihydroxy-6alpha-methylpregna-1,4-diene-3,20-dione 21-acetylsalicylate?
CC1CC2C3CCC(C3(CC(C2C4(C1=CC(=O)C=C4)C)O)C)(C(=O)COC(=O)C5=CC=CC=C5OC(=O)C)O
What is the CAS number of 11Beta,17,21-trihydroxy-6alpha-methylpregna-1,4-diene-3,20-dione 21-acetylsalicylate?
The CAS number is 94135-36-1.
What is the XLogP3 value of 11Beta,17,21-trihydroxy-6alpha-methylpregna-1,4-diene-3,20-dione 21-acetylsalicylate?
The XLogP3 value is 4.1.
How many hydrogen bond donor counts does 11Beta,17,21-trihydroxy-6alpha-methylpregna-1,4-diene-3,20-dione 21-acetylsalicylate have?
It has 2 hydrogen bond donor counts.
How many heavy atoms are present in 11Beta,17,21-trihydroxy-6alpha-methylpregna-1,4-diene-3,20-dione 21-acetylsalicylate?
There are 39 heavy atoms present.
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