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9-cis-Retinyl Oleate

CAT: 0572-TRC-R275400-1MGSize: 1 mgDry Ice: YesHazardous: No
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CAT#:0572-TRC-R275400-1MGSize:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
79433-57-1
Synonyms
9-cis,15(Z)]-Retinol 9-Octadecenoate;
Hazard Statement
No Data Available
Smiles
CCCCCCCC\C=C/CCCCCCCC(=O)OC\C=C(/C)\C=C\C=C(\C)/C=C/C1=C(C)CCCC1(C)C
Molecular Formula
C38H62O2
Molecular Weight
550.9
Shipping Conditions
Dry Ice
Storage Conditions
-86°C

Chemical Information

9-cis-Retinyl Oleate
CAS Number79433-57-1
PubChem CID9959258
IUPAC Name[(2E,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] (Z)-octadec-9-enoate
Molecular FormulaC38H62O2
Molecular Weight550.9
XLogP13.7
Topological Polar Surface Area26.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count22
Heavy Atom Count40
Formal Charge0
Complexity875
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OC/C=C(\C)/C=C/C=C(/C)\C=C\C1=C(CCCC1(C)C)C
InChI
InChI=1S/C38H62O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27-37(39)40-32-30-34(3)25-22-24-33(2)28-29-36-35(4)26-23-31-38(36,5)6/h14-15,22,24-25,28-30H,7-13,16-21,23,26-27,31-32H2,1-6H3/b15-14-,25-22+,29-28+,33-24-,34-30+
InChIKey
FXKDHZXYYBPLHI-SNTFCKTLSA-N
Chemical Structure
2D Structure
2D structure of 9-cis-Retinyl Oleate
CAS: 79433-57-1
CID: 9959258
Formula: C38H62O2
MW: 550.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight550.9
XLogP313.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count22
Exact Mass550.47498122
Monoisotopic Mass550.47498122
Topological Polar Surface Area26.3 Ų
Heavy Atom Count40
Formal Charge0
Complexity875
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count5
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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