ISDA: 9HFK

Structural Complex

Chemical ID: A1IVO

IUPAC Name: [(2~{R})-1-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-3-dodecanoyloxy-propan-2-yl] octadecanoate

Formal Charge: 0

Type: non-polymer

Physiochemical Descriptor:

Formula: C35 H70 N O8 P

Molecular weight: 663.906

Hydrogen Bond Acceptor: 9

Hydrogen Bond Donor: 2

Rotatable Bonds: 39

Heavy Atoms: 45

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	[(2~{R})-1-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-3-dodecanoyloxy-propan-2-yl] octadecanoate

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C35H70NO8P/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-26-28-35(38)44-33(32-43-45(39,40)42-30-29-36)31-41-34(37)27-25-23-21-19-12-10-8-6-4-2/h33H,3-32,36H2,1-2H3,(H,39,40)/t33-/m1/s1
InChIKey	InChI	1.06	VRAIAMCAVVEICN-MGBGTMOVSA-N
SMILES_CANONICAL	CACTVS	3.385	CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)CO[P](O)(=O)OCCN
SMILES	CACTVS	3.385	CCCCCCCCCCCCCCCCCC(=O)O[CH](COC(=O)CCCCCCCCCCC)CO[P](O)(=O)OCCN
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)COP(=O)(O)OCCN
SMILES	OpenEye OEToolkits	2.0.7	CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC)COP(=O)(O)OCCN

Chemical Database Mapping

Database	Reference ID
PubChem	52924954
ZINC	ZINC000102190561