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6-Vinyl Chenodeoxycholic Acid

CAT: 0572-TRC-V377005-75MGSize: 75 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-V377005-75MGSize:75 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1908444-27-8
Synonyms
(3α,5β,7α)-6-Ethylidene-3,7-dihydroxycholan-24-oic Acid
Hazard Statement
No Data Available
Smiles
O[C@@H]1CC[C@]2([C@@]([H])(C1)/C([C@H]([C@@]3(C2CC[C@]4([C@]3(CC[C@@]4([C@H](C)CCC(O)=O)[H])[H])C)[H])O)=C/C)C
Molecular Formula
C26H42O4
Molecular Weight
418.61
InChI
InChI=1S/C26H42O4/c1-5-17-21-14-16(27)10-12-26(21,4)20-11-13-25(3)18(15(2)6-9-22(28)29)7-8-19(25)23(20)24(17)30/h5,15-16,18-21,23-24,27,30H,6-14H2,1-4H3,(H,28,29)/b17-5-/t15-,16-,18-,19+,20?,21+,23+,24-,25-,26-/m1/s1
Additionnal Information
IUPAC name: (4R)-4-((3R,5R,7S,8S,10R,13R,14S,17R,Z)-6-ethylidene-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid
Shipping Conditions
Room Temperature

Chemical Information

(4R)-4-[(3R,5R,6Z,7S,8S,9S,10R,13R,14S,17R)-6-ethylidene-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CAS Number1908444-27-8
PubChem CID138521272
IUPAC Name(4R)-4-[(3R,5R,6Z,7S,8S,9S,10R,13R,14S,17R)-6-ethylidene-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
Molecular FormulaC26H42O4
Molecular Weight418.6
XLogP4.8
Topological Polar Surface Area77.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Heavy Atom Count30
Formal Charge0
Complexity701
SMILES
C/C=C\1/[C@@H]2C[C@@H](CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3[C@@H]1O)CC[C@@H]4[C@H](C)CCC(=O)O)C)C)O
InChI
InChI=1S/C26H42O4/c1-5-17-21-14-16(27)10-12-26(21,4)20-11-13-25(3)18(15(2)6-9-22(28)29)7-8-19(25)23(20)24(17)30/h5,15-16,18-21,23-24,27,30H,6-14H2,1-4H3,(H,28,29)/b17-5-/t15-,16-,18-,19+,20+,21+,23+,24-,25-,26-/m1/s1
InChIKey
NJXXWLPIJNFPHG-ZWVRHZPBSA-N
Chemical Structure
2D Structure
2D structure of (4R)-4-[(3R,5R,6Z,7S,8S,9S,10R,13R,14S,17R)-6-ethylidene-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CAS: 1908444-27-8
CID: 138521272
Formula: C26H42O4
MW: 418.6
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight418.6
XLogP34.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass418.30830982
Monoisotopic Mass418.30830982
Topological Polar Surface Area77.8 Ų
Heavy Atom Count30
Formal Charge0
Complexity701
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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