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Alpha-Hyodeoxycholic Acid Methyl Ester

CAT: 0572-TRC-H998110-1GSize: 1 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-H998110-1GSize:1 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2868-48-6
Synonyms
Hyodeoxycholic Acid Methyl Ester; Methyl 3alpha,6alpha-Dihydroxy-5beta-cholan-24-oate; Methyl 3alpha,6alpha-Dihydroxy-5beta-cholanate; Methyl 3alpha,6alpha-dihydroxy-5beta-cholanoate; Methyl Hyodeoxycholanate; Methyl Hyodeoxycholate; alpha-Hyodeoxycholic Acid Methyl Ester
Hazard Statement
No Data Available
Smiles
COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Molecular Formula
C25H42O4
Molecular Weight
406.6
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Cholan-24-oic acid, 3,6-dihydroxy-, methyl ester, (3alpha,5beta,6alpha)-
CAS Number2868-48-6
PubChem CID6451460
IUPAC Namemethyl (4R)-4-[(3R,5R,6S,8S,9S,10R,13R,14S,17R)-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
Molecular FormulaC25H42O4
Molecular Weight406.6
XLogP5.2
Topological Polar Surface Area66.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Heavy Atom Count29
Formal Charge0
Complexity620
SMILES
C[C@H](CCC(=O)OC)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
InChI
InChI=1S/C25H42O4/c1-15(5-8-23(28)29-4)18-6-7-19-17-14-22(27)21-13-16(26)9-11-25(21,3)20(17)10-12-24(18,19)2/h15-22,26-27H,5-14H2,1-4H3/t15-,16-,17+,18-,19+,20+,21+,22+,24-,25-/m1/s1
InChIKey
BWDRDVHYVJQWBO-QWXHOCAMSA-N
Chemical Structure
2D Structure
2D structure of Cholan-24-oic acid, 3,6-dihydroxy-, methyl ester, (3alpha,5beta,6alpha)-
CAS: 2868-48-6
CID: 6451460
Formula: C25H42O4
MW: 406.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight406.6
XLogP35.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Exact Mass406.30830982
Monoisotopic Mass406.30830982
Topological Polar Surface Area66.8 Ų
Heavy Atom Count29
Formal Charge0
Complexity620
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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