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18-Hydroxycortisol (Hemiacetal)

CAT: 0024-sc-491153ASize: 5 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-491153ASize:5 mg
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CAS Number
144302-17-0

Chemical Information

18-Hydroxycortisol (Hemiketal)
CAS Number144302-17-0
PubChem CID11100922
IUPAC Name(1S,2S,5R,6R,9S,11S,12S,13R)-5,6,11-trihydroxy-6-(hydroxymethyl)-13-methyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-17-en-16-one
Molecular FormulaC21H30O6
Molecular Weight378.5
XLogP0.2
Topological Polar Surface Area107
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count1
Heavy Atom Count27
Formal Charge0
Complexity719
SMILES
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@@]45[C@H]3CC[C@@]4([C@](OC5)(CO)O)O)O
InChI
InChI=1S/C21H30O6/c1-18-6-4-13(23)8-12(18)2-3-14-15-5-7-20(25)19(15,9-16(24)17(14)18)11-27-21(20,26)10-22/h8,14-17,22,24-26H,2-7,9-11H2,1H3/t14-,15-,16-,17+,18-,19+,20+,21+/m0/s1
InChIKey
TZHBCIMMSKGBFX-PWAYDTSZSA-N
Chemical Structure
2D Structure
2D structure of 18-Hydroxycortisol (Hemiketal)
CAS: 144302-17-0
CID: 11100922
Formula: C21H30O6
MW: 378.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight378.5
XLogP30.2
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count1
Exact Mass378.20423867
Monoisotopic Mass378.20423867
Topological Polar Surface Area107 Ų
Heavy Atom Count27
Formal Charge0
Complexity719
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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