1,2-icosapentoyl-sn-glycero-3-phosphoserine calciumProduct ingredient for 1,2-icosapentoyl-sn-glycero-3-phosphoserine

Name
1,2-icosapentoyl-sn-glycero-3-phosphoserine calcium
Drug Entry
1,2-icosapentoyl-sn-glycero-3-phosphoserine
Accession Number
DBSALT002729
Structure
Synonyms
Not Available
UNII
9ABD9DRK7B
CAS Number
Not Available
Weight
Average: 1722.19
Monoisotopic: 1720.9257099
Chemical Formula
C94H142CaN2O20P2
InChI Key
WQHSICGELLFGCC-JCYCRQSBSA-L
InChI
InChI=1S/2C47H72NO10P.Ca/c2*1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-46(50)58-43(41-56-59(53,54)57-42-44(48)47(51)52)40-55-45(49)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h2*5-8,11-14,17-20,23-26,29-32,43-44H,3-4,9-10,15-16,21-22,27-28,33-42,48H2,1-2H3,(H,51,52)(H,53,54);/q;;+2/p-2/b2*7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-;/t2*43-,44+;/m11./s1
IUPAC Name
calcium (2S)-2-amino-3-({[(2R)-2-[(6Z,9Z,12Z,18Z)-henicosa-6,9,12,15,18-pentaenoyloxy]-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14,17-pentaenoyloxy]propoxy](hydroxy)phosphoryl}oxy)propanoic acid (2S)-2-amino-3-{[(2R)-2-[(6Z,9Z,12Z,18Z)-henicosa-6,9,12,15,18-pentaenoyloxy]-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14,17-pentaenoyloxy]propyl phosphono]oxy}propanoate
SMILES
[Ca++].[H]\C(CC)=C(/[H])CC([H])=C([H])C\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCCC(=O)O[C@]([H])(COC(=O)CCC\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CC([H])=C([H])CC)COP(O)(=O)OC[C@]([H])(N)C(O)=O.[H]\C(CC)=C(/[H])CC([H])=C([H])C\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCCC(=O)O[C@]([H])(COC(=O)CCC\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CC([H])=C([H])CC)COP([O-])(=O)OC[C@]([H])(N)C([O-])=O
ChemSpider
32698781
Predicted Properties
PropertyValueSource
Water Solubility7.02e-05 mg/mLALOGPS
logP8.02ALOGPS
logP9.88Chemaxon
logS-7.1ALOGPS
pKa (Strongest Acidic)1.47Chemaxon
pKa (Strongest Basic)9.38Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area177.34 Å2Chemaxon
Rotatable Bond Count78Chemaxon
Refractivity259.12 m3·mol-1Chemaxon
Polarizability93.88 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon