ISDA: 9LEG

Structural Complex

Chemical ID: A1EZI

IUPAC Name: [(2~{S})-2-hexadecanoyloxy-3-[methoxy(oxidanyl)phosphoryl]oxy-propyl] hexadecanoate

Formal Charge: 0

Type: non-polymer

Physiochemical Descriptor:

Formula: C36 H71 O8 P

Molecular weight: 662.918

Hydrogen Bond Acceptor: 8

Hydrogen Bond Donor: 1

Rotatable Bonds: 39

Heavy Atoms: 45

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	[(2~{S})-2-hexadecanoyloxy-3-[methoxy(oxidanyl)phosphoryl]oxy-propyl] hexadecanoate

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C36H71O8P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-35(37)42-32-34(33-43-45(39,40)41-3)44-36(38)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h34H,4-33H2,1-3H3,(H,39,40)/t34-/m0/s1
InChIKey	InChI	1.06	CNEFYRLODUDZLK-UMSFTDKQSA-N
SMILES_CANONICAL	CACTVS	3.385	CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P](O)(=O)OC)OC(=O)CCCCCCCCCCCCCCC
SMILES	CACTVS	3.385	CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OC)OC(=O)CCCCCCCCCCCCCCC
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)(O)OC)OC(=O)CCCCCCCCCCCCCCC
SMILES	OpenEye OEToolkits	2.0.7	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC)OC(=O)CCCCCCCCCCCCCCC