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3Beta-Hydroxychol-5-enoic Acid Methyl Ester

CAT: 0572-TRC-H917800-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-H917800-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
20231-57-6
Synonyms
L 601920-0; Methyl 3β-hydroxychol-5-en-24-oate; Methyl 3β-hydroxychol-5-enoate; Methyl Δ5-3β-Hydroxycholanoate; Methyl-3β-hydroxycholenate; NSC 84140
Hazard Statement
No Data Available
Smiles
CO[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCC(=O)OC
Molecular Formula
C25H40O3
Molecular Weight
388.58
Shipping Conditions
Room Temperature

Chemical Information

CHOL-5-EN-24-oic acid, 3-hydroxy-, methyl ester, (3beta)-
CAS Number20231-57-6
PubChem CID11153463
IUPAC Namemethyl (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
Molecular FormulaC25H40O3
Molecular Weight388.6
XLogP5.8
Topological Polar Surface Area46.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Heavy Atom Count28
Formal Charge0
Complexity640
SMILES
C[C@H](CCC(=O)OC)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C
InChI
InChI=1S/C25H40O3/c1-16(5-10-23(27)28-4)20-8-9-21-19-7-6-17-15-18(26)11-13-24(17,2)22(19)12-14-25(20,21)3/h6,16,18-22,26H,5,7-15H2,1-4H3/t16-,18+,19+,20-,21+,22+,24+,25-/m1/s1
InChIKey
IMNIZYXAQQBADI-OZECAXSSSA-N
Chemical Structure
2D Structure
2D structure of CHOL-5-EN-24-oic acid, 3-hydroxy-, methyl ester, (3beta)-
CAS: 20231-57-6
CID: 11153463
Formula: C25H40O3
MW: 388.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight388.6
XLogP35.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Exact Mass388.29774513
Monoisotopic Mass388.29774513
Topological Polar Surface Area46.5 Ų
Heavy Atom Count28
Formal Charge0
Complexity640
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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