ISDA: 6S7O

Structural Complex

Chemical ID: KZE

IUPAC Name: [(3~{R},6~{Z},10~{Z},14~{Z},18~{Z})-3,7,11,15,19,23-hexamethyltetracosa-6,10,14,18,22-pentaenyl] dihydrogen phosphate

Formal Charge: 0

Type: NON-POLYMER

Physiochemical Descriptor:

Formula: C30 H53 O4 P

Molecular weight: 508.713

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 2

Rotatable Bonds: 28

Heavy Atoms: 35

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	[(3~{R},6~{Z},10~{Z},14~{Z},18~{Z})-3,7,11,15,19,23-hexamethyltetracosa-6,10,14,18,22-pentaenyl] dihydrogen phosphate

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C30H53O4P/c1-25(2)13-8-14-26(3)15-9-16-27(4)17-10-18-28(5)19-11-20-29(6)21-12-22-30(7)23-24-34-35(31,32)33/h13,15,17,19,21,30H,8-12,14,16,18,20,22-24H2,1-7H3,(H2,31,32,33)/b26-15-,27-17-,28-19-,29-21-/t30-/m1/s1
InChIKey	InChI	1.03	QHBZVPDZRJSJAI-IFQOQNDLSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H](CCO[P](O)(O)=O)CC\C=C(C)/CC\C=C(C)/CC\C=C(C)/CC\C=C(C)/CCC=C(C)C
SMILES	CACTVS	3.385	C[CH](CCO[P](O)(O)=O)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@H](CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CCC=C(C)C)CCOP(=O)(O)O
SMILES	OpenEye OEToolkits	2.0.7	CC(CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)CCOP(=O)(O)O

Chemical Database Mapping

Database	Reference ID
PubChem	145946053