1,1',2,2'-Tetrapalmitoyl cardiolipin(disodium salt)

Catalog Number	ACM64043421
CAS	64043-42-1
Structure
Synonyms	Cardiolipin
IUPAC Name	Disodium;[3-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-oxidophosphoryl]oxy-2-hydroxypropyl] [(2R)-2,3-di(hexadecanoyloxy)propyl] phosphate
Molecular Weight	1397.8
Molecular Formula	C73H140Na2O17P2
Canonical SMILES	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC(COP(=O)([O-])OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)O)OC(=O)CCCCCCCCCCCCCCC.[Na+].[Na+]
InChI	InChI=1S/C73H142O17P2.2Na/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-70(75)83-63-68(89-72(77)59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)65-87-91(79,80)85-61-67(74)62-86-92(81,82)88-66-69(90-73(78)60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)64-84-71(76)58-54-50-46-42-38-34-30-26-22-18-14-10-6-2;/h67-69,74H,5-66H2,1-4H3,(H,79,80)(H,81,82);/q;2*+1/p-2/t68-,69-;/m1./s1
InChI Key	SGZOKSKKFJWPDO-JSGFYJEGSA-L
Purity	99%+
Complexity	1620
Covalently-Bonded Unit Count	3
Defined Atom Stereocenter Count	2
Exact Mass	1396.93611555
Heavy Atom Count	94
Hydrogen Bond Acceptor Count	17
Hydrogen Bond Donor Count	1
Isomeric SMILES	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC(COP(=O)([O-])OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)O)OC(=O)CCCCCCCCCCCCCCC.[Na+].[Na+]
Monoisotopic Mass	1396.93611555
Physical State	Powder
Rotatable Bond Count	78
Storage Conditions	-20 °C
Topological Polar Surface Area	243 Ų

Knowledge & Learning Case Study Q&A

What is the molecular formula of 1,1',2,2'-Tetrapalmitoyl cardiolipin(disodium salt)?

The molecular formula is C73H140Na2O17P2.

What is the exact mass of 1,1',2,2'-Tetrapalmitoyl cardiolipin(disodium salt)?

The exact mass is 1396.93611555 g/mol.

How many heavy atoms are present in 1,1',2,2'-Tetrapalmitoyl cardiolipin(disodium salt)?

There are 94 heavy atoms present.

What is the Canonical SMILES of 1,1',2,2'-Tetrapalmitoyl cardiolipin(disodium salt)?

Canonical SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC(COP(=O)([O-])OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)O)OC(=O)CCCCCCCCCCCCCCC.[Na+].[Na+]

How many rotatable bonds are present in 1,1',2,2'-Tetrapalmitoyl cardiolipin(disodium salt)?

There are 78 rotatable bonds present.

What is the computed topological polar surface area of 1,1',2,2'-Tetrapalmitoyl cardiolipin(disodium salt)?

The computed topological polar surface area is 243.

What is the InChI of 1,1',2,2'-Tetrapalmitoyl cardiolipin(disodium salt)?

InChI=1S/C73H142O17P2.2Na/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-70(75)83-63-68(89-72(77)59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)65-87-91(79,80)85-61-67(74)62-86-92(81,82)88-66-69(90-73(78)60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)64-84-71(76)58-54-50-46-42-38-34-30-26-22-18-14-10-6-2;;/h67-69,74H,5-66H2,1-4H3,(H,79,80)(H,81,82);;/q;2*+1/p-2/t68-,69-;;/m1../s1

What is the IUPAC Name of 1,1',2,2'-Tetrapalmitoyl cardiolipin(disodium salt)?

IUPAC Name: Disodium; [3-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-oxidophosphoryl]oxy-2-hydroxypropyl] [(2R)-2,3-di(hexadecanoyloxy)propyl] phosphate

How many Covalently-Bonded Unit Counts are present in 1,1',2,2'-Tetrapalmitoyl cardiolipin(disodium salt)?

There are 3 Covalently-Bonded Unit Counts present.

What are the Depositor-Supplied Synonyms of 1,1',2,2'-Tetrapalmitoyl cardiolipin(disodium salt)?

Depositor-Supplied Synonyms: 64043-42-1, PD118583, 1,1',2,2'-Tetrapalmitoyl cardiolipin (disodium salt)

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1,1',2,2'-Tetrapalmitoyl cardiolipin(disodium salt) (64043-42-1)

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