ISDA: 8YR2

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1LX7

IUPAC Name: [(2R)-2-octanoyloxy-3-[oxidanyl-[(2R,3R,5S,6R)-2,3,4,5,6-pentakis(oxidanyl)cyclohexyl]oxy-phosphoryl]oxy-propyl] octanoate

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: C1CCCCC1

InChI: InChI=1S/C6H12/c1-2-4-6-5-3-1/h1-6H2

InChI Key: XDTMQSROBMDMFD-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C25 H47 O13 P

Molecular weight: 586.607

Hydrogen Bond Acceptor: 13

Hydrogen Bond Donor: 6

Rotatable Bonds: 28

Heavy Atoms: 39

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	[(2~{R})-2-octanoyloxy-3-[oxidanyl-[(2~{R},3~{R},5~{S},6~{R})-2,3,4,5,6-pentakis(oxidanyl)cyclohexyl]oxy-phosphoryl]oxy-propyl] octanoate

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C25H47O13P/c1-3-5-7-9-11-13-18(26)35-15-17(37-19(27)14-12-10-8-6-4-2)16-36-39(33,34)38-25-23(31)21(29)20(28)22(30)24(25)32/h17,20-25,28-32H,3-16H2,1-2H3,(H,33,34)/t17-,20-,21-,22+,23-,24-,25-/m1/s1
InChIKey	InChI	1.06	UPUKKDCTWWVPCJ-OZRWLNDDSA-N
SMILES_CANONICAL	CACTVS	3.385	CCCCCCCC(=O)OC[C@H](CO[P](O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC
SMILES	CACTVS	3.385	CCCCCCCC(=O)OC[CH](CO[P](O)(=O)O[CH]1[CH](O)[CH](O)[CH](O)[CH](O)[CH]1O)OC(=O)CCCCCCC
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)OC(=O)CCCCCCC
SMILES	OpenEye OEToolkits	2.0.7	CCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCCCCC

Chemical Database Mapping

Database	Reference ID
ChEBI	65243
ZINC	ZINC000100087847