ISDA: 9HFK

Structural Complex

Chemical ID: A1INB

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

Formal Charge: 0

Type: non-polymer

Physiochemical Descriptor:

Formula: C30 H60 N O8 P

Molecular weight: 593.773

Hydrogen Bond Acceptor: 9

Hydrogen Bond Donor: 2

Rotatable Bonds: 34

Heavy Atoms: 40

Systematic name

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

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C30H60NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-30(33)39-28(27-38-40(34,35)37-25-24-31)26-36-29(32)22-20-18-16-14-12-10-8-6-4-2/h28H,3-27,31H2,1-2H3,(H,34,35)/t28-/m1/s1
InChIKey	InChI	1.06	PGDKJXWZRREZOX-MUUNZHRXSA-N
SMILES_CANONICAL	CACTVS	3.385	CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)CO[P](O)(=O)OCCN
SMILES	CACTVS	3.385	CCCCCCCCCCCCC(=O)O[CH](COC(=O)CCCCCCCCCCC)CO[P](O)(=O)OCCN
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)COP(=O)(O)OCCN
SMILES	OpenEye OEToolkits	2.0.7	CCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC)COP(=O)(O)OCCN

Chemical Database Mapping