ISDA: 3NSB

Structural Complex

Chemical ID: LI1

IUPAC Name: 1-[2,6,10.14-TETRAMETHYL-HEXADECAN-16-YL]-2-[2,10,14-TRIMETHYLHEXADECAN-16-YL]GLYCEROL

Formal Charge: 0

Type: NON-POLYMER

Physiochemical Descriptor:

Formula: C42 H86 O3

Molecular weight: 639.130

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 1

Rotatable Bonds: 44

Heavy Atoms: 45

Systematic name

Program	Version	Descriptor
ACDLabs	10.04	(2R)-3-{[(3S,7R,11S)-3,7,11,15-tetramethylhexadecyl]oxy}-2-{[(3R,7R)-3,7,15-trimethylhexadecyl]oxy}propan-1-ol
OpenEye OEToolkits	1.5.0	(2R)-3-[(3S,7R,11S)-3,7,11,15-tetramethylhexadecoxy]-2-[(3R,7R)-3,7,15-trimethylhexadecoxy]propan-1-ol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	OCC(OCCC(CCCC(CCCCCCCC(C)C)C)C)COCCC(C)CCCC(C)CCCC(C)CCCC(C)C
SMILES_CANONICAL	CACTVS	3.341	CC(C)CCCCCCC[C@@H](C)CCC[C@@H](C)CCO[C@H](CO)COCC[C@@H](C)CCC[C@H](C)CCC[C@@H](C)CCCC(C)C
SMILES	CACTVS	3.341	CC(C)CCCCCCC[CH](C)CCC[CH](C)CCO[CH](CO)COCC[CH](C)CCC[CH](C)CCC[CH](C)CCCC(C)C
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CC(C)CCCCCCC[C@@H](C)CCC[C@@H](C)CCO[C@H](CO)COCC[C@@H](C)CCC[C@H](C)CCC[C@@H](C)CCCC(C)C
SMILES	OpenEye OEToolkits	1.5.0	CC(C)CCCCCCCC(C)CCCC(C)CCOC(CO)COCCC(C)CCCC(C)CCCC(C)CCCC(C)C
InChI	InChI	1.03	InChI=1S/C42H86O3/c1-35(2)19-13-11-10-12-14-21-37(5)23-17-28-41(9)30-32-45-42(33-43)34-44-31-29-40(8)27-18-26-39(7)25-16-24-38(6)22-15-20-36(3)4/h35-43H,10-34H2,1-9H3/t37-,38+,39?,40+,41-,42-/m1/s1
InChIKey	InChI	1.03	YERVUJAKCNBGCR-BIHSMRAKSA-N

Chemical Database Mapping

Database	Reference ID
PubChem	49867239