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BAR502

CAT: 1596-AR-C07352-01Size: 10 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-C07352-01Size:10 Units
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1612191-86-2
Molecular Formula
C25H44O3
Molecular Weight
392.62
API Name
Cholic acid

Chemical Information

(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-17-[(2R)-4-hydroxybutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CAS Number1612191-86-2
PubChem CID101886309
IUPAC Name(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-17-[(2R)-4-hydroxybutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
Molecular FormulaC25H44O3
Molecular Weight392.6
XLogP5.5
Topological Polar Surface Area60.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Heavy Atom Count28
Formal Charge0
Complexity564
SMILES
CC[C@@H]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)CCO)C)C)O
InChI
InChI=1S/C25H44O3/c1-5-17-21-14-16(27)8-11-25(21,4)20-9-12-24(3)18(15(2)10-13-26)6-7-19(24)22(20)23(17)28/h15-23,26-28H,5-14H2,1-4H3/t15-,16-,17-,18-,19+,20+,21+,22+,23-,24-,25-/m1/s1
InChIKey
HYCMOIGNYNCMRH-APIYUPOTSA-N
Chemical Structure
2D Structure
2D structure of (3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-17-[(2R)-4-hydroxybutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CAS: 1612191-86-2
CID: 101886309
Formula: C25H44O3
MW: 392.6
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight392.6
XLogP35.5
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Exact Mass392.32904526
Monoisotopic Mass392.32904526
Topological Polar Surface Area60.7 Ų
Heavy Atom Count28
Formal Charge0
Complexity564
Isotope Atom Count0
Defined Atom Stereocenter Count11
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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