Cholesterol formate

CAT: 0926-FC61968-01Size: 2 gDry Ice: NoHazardous: No

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CAT#:0926-FC61968-01Size:2 g

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CAS Number

4351-55-7

Synonyms

Formic acid cholesterol ester

MDL Number

MFCD00046243

Smiles

C[C@H] (CCCC (C) C) [C@H]1CC[C@@H]2[C@@]1 (CC[C@H]3[C@H]2CC=C4[C@@]3 (CC[C@@H] (C4) OC=O) C) C

Molecular Formula

C28H46O2

Molecular Weight

414.66 g/mol

Controlled

Chemical Information

Ester

CE(22:2) is a cholesterol ester in which the acyl group contains 22 carbons in total and 2 double bonds (the position of the double bonds in the acyl chain is unspecified).

CAS Number	4351-55-7
PubChem CID	165217
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] formate
Molecular Formula	C28H46O2
Molecular Weight	414.7
XLogP	9.1
Topological Polar Surface Area	26.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	7
Heavy Atom Count	30
Formal Charge	0
Complexity	651

SMILES

C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC=O)C)C

InChI

InChI=1S/C28H46O2/c1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(30-18-29)13-15-27(21,4)26(23)14-16-28(24,25)5/h9,18-20,22-26H,6-8,10-17H2,1-5H3/t20-,22+,23+,24-,25+,26+,27+,28-/m1/s1

InChIKey

YEYCQJVCAMFWCO-PXBBAZSNSA-N

Chemical Structure

2D Structure

CAS: 4351-55-7

CID: 165217

Formula: C28H46O2

MW: 414.7

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	414.7
XLogP3	9.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	7
Exact Mass	414.349780706
Monoisotopic Mass	414.349780706
Topological Polar Surface Area	26.3 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	651
Isotope Atom Count	0
Defined Atom Stereocenter Count	8
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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