ISDA: 26JD

Structural Complex

Chemical ID: Z7B

IUPAC Name: (4S,8S,16S,20S)-4,8,12,16,20-pentamethylheptacosyl dihydrogen phosphate

Formal Charge: 0

Type: NON-POLYMER

Physiochemical Descriptor:

Formula: C32 H67 O4 P

Molecular weight: 546.846

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 2

Rotatable Bonds: 35

Heavy Atoms: 37

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	(4S,8S,16S,20S)-4,8,12,16,20-pentamethylheptacosyl dihydrogen phosphate
OpenEye OEToolkits	1.7.6	[(4S,8S,12S,16S,20S)-4,8,12,16,20-pentamethylheptacosyl] dihydrogen phosphate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=P(OCCCC(CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCCCCC)C)(O)O
InChI	InChI	1.03	InChI=1S/C32H67O4P/c1-7-8-9-10-11-17-28(2)18-12-19-29(3)20-13-21-30(4)22-14-23-31(5)24-15-25-32(6)26-16-27-36-37(33,34)35/h28-32H,7-27H2,1-6H3,(H2,33,34,35)/t28-,29-,30-,31-,32-/m0/s1
InChIKey	InChI	1.03	WLNOCCJMGSEDAT-XDIGFQIYSA-N
SMILES_CANONICAL	CACTVS	3.370	CCCCCCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCO[P](O)(O)=O
SMILES	CACTVS	3.370	CCCCCCC[CH](C)CCC[CH](C)CCC[CH](C)CCC[CH](C)CCC[CH](C)CCCO[P](O)(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CCCCCCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCOP(=O)(O)O
SMILES	OpenEye OEToolkits	1.7.6	CCCCCCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCOP(=O)(O)O

Chemical Database Mapping

Database	Reference ID
PubChem	131801227
ChEBI	CHEBI:139537