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19-Carboxy Cholesterol

CAT: 0572-TRC-C177845-1MGSize: 1 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-C177845-1MGSize:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
26319-96-0
Synonyms
(3beta)-3-Hydroxycholest-5-en-19-oic Acid;
Hazard Statement
No Data Available
Smiles
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(CC(=O)O)[C@H]3CC[C@]12C
Molecular Formula
C28 H46 O3
Molecular Weight
430.663
InChI
InChI=1S/C28H46O3/c1-18(2)6-5-7-19(3)23-10-11-24-22-9-8-20-16-21(29)12-15-28(20,17-26(30)31)25(22)13-14-27(23,24)4/h8,18-19,21-25,29H,5-7,9-17H2,1-4H3,(H,30,31)/t19-,21+,22+,23-,24+,25+,27-,28-/m1/s1
Additionnal Information
IUPAC name: 2-[(3S,8S,9S,10S,13R,14S,17R)-3-hydroxy-13-methyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]acetic acid
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

19-Carboxy cholesterol
CAS Number26319-96-0
PubChem CID57376426
IUPAC Name2-[(3S,8S,9S,10S,13R,14S,17R)-3-hydroxy-13-methyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]acetic acid
Molecular FormulaC28H46O3
Molecular Weight430.7
XLogP7.5
Topological Polar Surface Area57.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count7
Heavy Atom Count31
Formal Charge0
Complexity696
SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)CC(=O)O)C
InChI
InChI=1S/C28H46O3/c1-18(2)6-5-7-19(3)23-10-11-24-22-9-8-20-16-21(29)12-15-28(20,17-26(30)31)25(22)13-14-27(23,24)4/h8,18-19,21-25,29H,5-7,9-17H2,1-4H3,(H,30,31)/t19-,21+,22+,23-,24+,25+,27-,28-/m1/s1
InChIKey
YNWNOKZYGHTMTJ-ROUDTPAMSA-N
Chemical Structure
2D Structure
2D structure of 19-Carboxy cholesterol
CAS: 26319-96-0
CID: 57376426
Formula: C28H46O3
MW: 430.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight430.7
XLogP37.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count7
Exact Mass430.34469533
Monoisotopic Mass430.34469533
Topological Polar Surface Area57.5 Ų
Heavy Atom Count31
Formal Charge0
Complexity696
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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