Cholesteryl cinnamate

CAS

1990-11-0

Catalog Number

ACM1990110

Category

Steroidal Compounds

Molecular Weight

516.8

Molecular Formula

C₃₆H₅₂O₂

MSDS COA Spec Sheet

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Specification

Synonyms

3-phenyl-2-propenoate;TRANS-CINNAMIC ACID CHOLESTEROL ESTER;5-CHOLESTEN-3BETA-OL 3-CINNAMATE;5-CHOLESTEN-3-BETA-OL CINNAMATE;CHOLESTERYL CINNAMATE;CHOLESTEROL TRANS-CINNAMATE;CHOLESTERYL CINNAMATE 97%;(3beta)-Cholest-5-en-3-ol 3-phenyl-2-propenoate

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](E)-3-phenylprop-2-enoate

Canonical SMILES

CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C=CC5=CC=CC=C5)C)C

InChI Key

FESYLMLHRKCTFF-MFLJIVHPSA-N

Boiling Point

595.9ºC at 760mmHg

Flash Point

250.3ºC

Density

1.03g/cm³

EC Number

217-869-9

Exact Mass

516.39700

What is the molecular formula of cholesteryl cinnamate?

The molecular formula of cholesteryl cinnamate is C36H52O2.

What is the molecular weight of cholesteryl cinnamate?

The molecular weight of cholesteryl cinnamate is 516.8 g/mol.

What is the IUPAC name of cholesteryl cinnamate?

The IUPAC name of cholesteryl cinnamate 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] (E)-3-phenylprop-2-enoate.

What is the InChI of cholesteryl cinnamate?

The InChI of cholesteryl cinnamate is InChI=1S/C36H52O2/c1-25(2)10-9-11-26(3)31-17-18-32-30-16-15-28-24-29(38-34(37)19-14-27-12-7-6-8-13-27)20-22-35(28,4)33(30)21-23-36(31,32)5/h6-8,12-15,19,25-26,29-33H,9-11,16-18,20-24H2,1-5H3/b19-14+/t26-,29+,30+,31-,32+,33+,35+,36-/m1/s1.

What is the InChIKey of cholesteryl cinnamate?

The InChIKey of cholesteryl cinnamate is FESYLMLHRKCTFF-MFLJIVHPSA-N.

What is the canonical SMILES of cholesteryl cinnamate?

The canonical SMILES of cholesteryl cinnamate is CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C=CC5=CC=CC=C5)C)C.

How many hydrogen bond donor atoms are there in cholesteryl cinnamate?

There are 0 hydrogen bond donor atoms in cholesteryl cinnamate.

How many hydrogen bond acceptor atoms are there in cholesteryl cinnamate?

There are 2 hydrogen bond acceptor atoms in cholesteryl cinnamate.

How many rotatable bonds are there in cholesteryl cinnamate?

There are 9 rotatable bonds in cholesteryl cinnamate.

What is the topological polar surface area of cholesteryl cinnamate?

The topological polar surface area of cholesteryl cinnamate is 26.3 Å².