Structure

Cholesteryl myristate

CAS
1989-52-2
Catalog Number
ACM1989522
Category
Steroidal Compounds; Cholesteryl Esters
Molecular Weight
597.01
Molecular Formula
C41H72O2

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Specification

Synonyms
(3β)-Cholest-5-en-3-yltetradecanoate
IUPAC Name
[(3S,8S,9S,10R,13R,14S,17R)-10,13-Dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] tetradecanoate
Canonical SMILES
CCCCCCCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C
InChI
InChI=1S/C41H72O2/c1-7-8-9-10-11-12-13-14-15-16-17-21-39(42)43-34-26-28-40(5)33(30-34)22-23-35-37-25-24-36(32(4)20-18-19-31(2)3)41(37,6)29-27-38(35)40/h22,31-32,34-38H,7-21,23-30H2,1-6H3/t32-,34+,35+,36-,37+,38+,40+,41-/m1/s1
InChI Key
SJDMTGSQPOFVLR-ZPQCIJQQSA-N
Boiling Point
589.77 °C
Melting Point
84 °C
Flash Point
334.8 °C
Density
0.9309 g/cm³
Appearance
Solid
Storage
Sealed in dry, 2-8 °C
CNo.Chain
C14:0
Complexity
873
Compound Derivative
Myristate
Exact Mass
596.55323154
Hazard Statements
Xi
Isomeric SMILES
CCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C
Monoisotopic Mass
596.55323154
Physical State
Solid
Refractive Index
1.5250
Safety Description
26-36
Stability
Stable under normal temperatures and pressures.
Topological Polar Surface Area
26.3 Ų
WGK Germany
3
What is the molecular formula of cholesteryl myristate?

The molecular formula of cholesteryl myristate is C41H72O2.

What is the molecular weight of cholesteryl myristate?

The molecular weight of cholesteryl myristate is 597.0 g/mol.

What is the IUPAC name of cholesteryl myristate?

The IUPAC name of cholesteryl myristate is [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] tetradecanoate.

What is the InChI of cholesteryl myristate?

The InChI of cholesteryl myristate is InChI=1S/C41H72O2/c1-7-8-9-10-11-12-13-14-15-16-17-21-39(42)43-34-26-28-40(5)33(30-34)22-23-35-37-25-24-36(32(4)20-18-19-31(2)3)41(37,6)29-27-38(35)40/h22,31-32,34-38H,7-21,23-30H2,1-6H3/t32-,34+,35+,36-,37+,38+,40+,41-/m1/s1.

What is the Canonical SMILES of cholesteryl myristate?

The Canonical SMILES of cholesteryl myristate is CCCCCCCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C.

What is the CAS number of cholesteryl myristate?

The CAS number of cholesteryl myristate is 1989-52-2.

What is the XLogP3-AA value of cholesteryl myristate?

The XLogP3-AA value of cholesteryl myristate is 15.4.

How many hydrogen bond donor counts does cholesteryl myristate have?

Cholesteryl myristate has 0 hydrogen bond donor counts.

How many rotatable bond counts does cholesteryl myristate have?

Cholesteryl myristate has 19 rotatable bond counts.

What is the topological polar surface area of cholesteryl myristate?

The topological polar surface area of cholesteryl myristate is 26.3Ų.

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