CAS
94107-74-1 Purity
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94107-74-1 Purity
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Lithium 3,7,12-trioxo-5beta-cholan-24-oate
CAS
94107-86-5
Catalog Number
ACM94107865
Category
Other Products
Molecular Weight
408.456820 [g/mol]
Molecular Formula
C24H33LiO5
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Specification
Synonyms
81-23-2 (Parent), EINECS 302-323-5, Lithium 3,7,12-trioxo-5beta-cholan-24-oate, 94107-86-5
IUPAC Name
lithium (4R)-4-[(5S,10S,13R,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
Canonical SMILES
[Li+].CC(CCC(=O)[O-])C1CCC2C1(C(=O)CC3C2C(=O)CC4C3(CCC(=O)C4)C)C
InChI Key
MDBRRPHXJSSWBY-COIYELSQSA-M
Boiling Point
581.5ºC at 760mmHg
Flash Point
319.5ºC
Density
1.172g/cm³
EC Number
302-323-5
Exact Mass
408.24900
H-Bond Acceptor
5
H-Bond Donor
0
What is the molecular formula of Lithium 3,7,12-trioxo-5beta-cholan-24-oate?
The molecular formula is C24H33LiO5.
When was Lithium 3,7,12-trioxo-5beta-cholan-24-oate created?
It was created on August 20, 2009.
What is the IUPAC Name of Lithium 3,7,12-trioxo-5beta-cholan-24-oate?
The IUPAC Name is lithium;(4R)-4-[(5S,10S,13R,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate.
What is the Canonical SMILES of Lithium 3,7,12-trioxo-5beta-cholan-24-oate?
The Canonical SMILES is [Li+].CC(CCC(=O)[O-])C1CCC2C1(C(=O)CC3C2C(=O)CC4C3(CCC(=O)C4)C)C.
How many rotatable bond counts does Lithium 3,7,12-trioxo-5beta-cholan-24-oate have?
It has 4 rotatable bond counts.
What is the Exact Mass of Lithium 3,7,12-trioxo-5beta-cholan-24-oate?
The Exact Mass is 408.24880258 g/mol.
How many hydrogen bond acceptor counts does Lithium 3,7,12-trioxo-5beta-cholan-24-oate have?
It has 5 hydrogen bond acceptor counts.
What is the topological polar surface area of Lithium 3,7,12-trioxo-5beta-cholan-24-oate?
The topological polar surface area is 91.3 Å2.
How many defined atom stereocenter counts does Lithium 3,7,12-trioxo-5beta-cholan-24-oate have?
It has 5 defined atom stereocenter counts.
How many covalently-bonded unit counts does Lithium 3,7,12-trioxo-5beta-cholan-24-oate have?
It has 2 covalently-bonded unit counts.
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