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Kitol

CAT: 1596-AR-K01833-01Size: 10 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-K01833-01Size:10 Units
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CAS Number
4626-00-0
Molecular Formula
C40H60O2
Molecular Weight
572.92
API Name
Kitol

Chemical Information

Kitol

one of provitamins A; alpha particle bombardment with radon effects the conversion of kitol to vitamin A; occurs in variety of fish liver oils & in livers of oxen & sheep; RN given refers to (1alpha,2alpha,5alpha(1E,3E),6beta(1E,3E,5E))-isomer; kitol A & kitol B are geometrically isomeric components of kitol; structure of kitol in first source; structure of kitols A & B in second source

CAS Number4626-00-0
PubChem CID6441296
IUPAC Name[(1S,4S,5R,6R)-6-(hydroxymethyl)-2,5-dimethyl-4-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-5-[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]cyclohex-2-en-1-yl]methanol
Molecular FormulaC40H60O2
Molecular Weight572.9
XLogP10
Topological Polar Surface Area40.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count9
Heavy Atom Count42
Formal Charge0
Complexity1220
SMILES
CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/[C@@]2([C@H](C=C([C@H]([C@H]2CO)CO)C)/C=C(\C)/C=C/C3=C(CCCC3(C)C)C)C)/C
InChI
InChI=1S/C40H60O2/c1-28(17-19-35-30(3)15-12-21-38(35,6)7)14-11-23-40(10)33(25-32(5)34(26-41)37(40)27-42)24-29(2)18-20-36-31(4)16-13-22-39(36,8)9/h11,14,17-20,23-25,33-34,37,41-42H,12-13,15-16,21-22,26-27H2,1-10H3/b19-17+,20-18+,23-11+,28-14+,29-24+/t33-,34+,37+,40+/m0/s1
InChIKey
NTTHYVALAYBGDV-WHFXJCNXSA-N
Chemical Structure
2D Structure
2D structure of Kitol
CAS: 4626-00-0
CID: 6441296
Formula: C40H60O2
MW: 572.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight572.9
XLogP310
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count9
Exact Mass572.45933115
Monoisotopic Mass572.45933115
Topological Polar Surface Area40.5 Ų
Heavy Atom Count42
Formal Charge0
Complexity1220
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count5
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
sc-488558CKitol
453054-01Kitol Diacetate (Mixture of Diastereomers)

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