OChemsPC

CAT: 0931-TCL-00132-03Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0931-TCL-00132-03Size:50 mg

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CAS Number

155401-41-5

Bioactivity

OChemsPC (1-Oleoyl-2-cholesterylhemisuccinoyl-sn-glycero-3-phosphocholine) is a sterol lipid where an unsaturated hydrocarbon chain replaces the saturated chain found in sterol lipid A.

Smiles

C[C@@]12[C@]3([H])[C@](CC=C1C[C@H](CC2)OC(CCC(O[C@H](COC(CCCCCCC/C=C\CCCCCCCC)=O)COP(OCC[N+](C)(C)C)([O-])=O)=O)=O)([H])[C@@]4([H])[C@](CC3)([C@@](CC4)([H])[C@H](C)CCCC(C)C)C

Molecular Formula

C57H100NO10P

Molecular Weight

990.38

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

Chemical Information

Cholest-5-en-3-ol (3beta)-, (9R)-6-hydroxy-2,2-dimethyl-6-oxido-11-oxo-9-[[[(9Z)-1-oxo-9-octadecenyl]oxy]methyl]-5,7,10-trioxa-2-azonia-6-phosphatetradecan-14-oate, inner salt

CAS Number	155401-41-5
PubChem CID	131874318
IUPAC Name	2-[[(2R)-2-[4-[[(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]oxy]-4-oxobutanoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Molecular Formula	C57H101NO10P+
Molecular Weight	991.4
XLogP	15.1
Topological Polar Surface Area	135
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	37
Heavy Atom Count	69
Formal Charge	1
Complexity	1660

SMILES

CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCC(=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

InChI

InChI=1S/C57H100NO10P/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28-53(59)64-42-48(43-66-69(62,63)65-40-39-58(7,8)9)68-55(61)34-33-54(60)67-47-35-37-56(5)46(41-47)29-30-49-51-32-31-50(45(4)27-25-26-44(2)3)57(51,6)38-36-52(49)56/h17-18,29,44-45,47-52H,10-16,19-28,30-43H2,1-9H3/p+1/b18-17-/t45-,47+,48-,49+,50-,51+,52+,56+,57-/m1/s1

InChIKey

YYWBZBZOTINVNZ-GRGPAQQGSA-O

Chemical Structure

2D Structure

CAS: 155401-41-5

CID: 131874318

Formula: C57H101NO10P+

MW: 991.4

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	991.4
XLogP3	15.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	37
Exact Mass	990.71631042
Monoisotopic Mass	990.71631042
Topological Polar Surface Area	135 Å²
Heavy Atom Count	69
Formal Charge	1
Complexity	1660
Isotope Atom Count	0
Defined Atom Stereocenter Count	9
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
HY-170457	OChemsPC

OChemsPC

Chemical Information

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