POLY(OXYETHYLENE) SORBITOL HEXAOLEATE

General Information

MaintermPOLY(OXYETHYLENE) SORBITOL HEXAOLEATE
CAS Reg.No.(or other ID)57171-56-9
Regnum 177.1632

From www.fda.gov

Computed Descriptors

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2D Structure
CID53354641
IUPAC Name2-[(2S,3R,4R,5R)-2,3,4,5,6-pentakis[2-[(Z)-octadec-9-enoyl]oxyethoxy]hexoxy]ethyl (Z)-octadec-9-enoate
InChIInChI=1S/C126H230O18/c1-7-13-19-25-31-37-43-49-55-61-67-73-79-85-91-97-119(127)137-105-103-133-115-117(135-107-109-139-121(129)99-93-87-81-75-69-63-57-51-45-39-33-27-21-15-9-3)125(143-113-111-141-123(131)101-95-89-83-77-71-65-59-53-47-41-35-29-23-17-11-5)126(144-114-112-142-124(132)102-96-90-84-78-72-66-60-54-48-42-36-30-24-18-12-6)118(136-108-110-140-122(130)100-94-88-82-76-70-64-58-52-46-40-34-28-22-16-10-4)116-134-104-106-138-120(128)98-92-86-80-74-68-62-56-50-44-38-32-26-20-14-8-2/h49-60,117-118,125-126H,7-48,61-116H2,1-6H3/b55-49-,56-50-,57-51-,58-52-,59-53-,60-54-/t117-,118+,125-,126-/m1/s1
InChI KeyLAIORVRDCREVSA-AMAZOXQHSA-N
Canonical SMILESCCCCCCCCC=CCCCCCCCC(=O)OCCOCC(C(C(C(COCCOC(=O)CCCCCCCC=CCCCCCCCC)OCCOC(=O)CCCCCCCC=CCCCCCCCC)OCCOC(=O)CCCCCCCC=CCCCCCCCC)OCCOC(=O)CCCCCCCC=CCCCCCCCC)OCCOC(=O)CCCCCCCC=CCCCCCCCC
Molecular FormulaC126H230O18

From Pubchem

Computed Properties

Property Name Property Value
Molecular Weight2033.208
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count18
Rotatable Bond Count125
Complexity2680.0
CACTVS Substructure Key Fingerprint A A A D c f B 8 P g A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A G g A A A A A A C B S g g A I C C A A A B A C I A C D S C A A A A A A g A A A I C A E A A A g B A B I A A Q A C A A A F g A A K A A P I 6 K y A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = =
Topological Polar Surface Area213.0
Monoisotopic Mass2031.708
Exact Mass2032.712
XLogP3None
XLogP3-AA43.8
Compound Is CanonicalizedTrue
Formal Charge0
Heavy Atom Count144
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count6
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count1

From Pubchem

ADMET Predicted Profile --- Classification

Model Result Probability
Absorption
Blood-Brain BarrierBBB+0.9763
Human Intestinal AbsorptionHIA+0.9890
Caco-2 PermeabilityCaco2+0.5926
P-glycoprotein SubstrateSubstrate0.5352
P-glycoprotein InhibitorInhibitor0.5477
Inhibitor0.5739
Renal Organic Cation TransporterNon-inhibitor0.8733
Distribution
Subcellular localizationMitochondria0.6548
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8877
CYP450 2D6 SubstrateNon-substrate0.8664
CYP450 3A4 SubstrateNon-substrate0.5277
CYP450 1A2 InhibitorNon-inhibitor0.8337
CYP450 2C9 InhibitorNon-inhibitor0.8938
CYP450 2D6 InhibitorNon-inhibitor0.9230
CYP450 2C19 InhibitorNon-inhibitor0.7951
CYP450 3A4 InhibitorNon-inhibitor0.8228
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8914
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8867
Non-inhibitor0.8109
AMES ToxicityNon AMES toxic0.6574
CarcinogensNon-carcinogens0.5304
Fish ToxicityHigh FHMT0.9507
Tetrahymena Pyriformis ToxicityHigh TPT0.9977
Honey Bee ToxicityHigh HBT0.7368
BiodegradationReady biodegradable0.8854
Acute Oral ToxicityIII0.5791
Carcinogenicity (Three-class)Non-required0.5592

From admetSAR

ADMET Predicted Profile --- Regression

Model Value Unit
Absorption
Aqueous solubility-2.6407LogS
Caco-2 Permeability0.6742LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity1.6528LD50, mol/kg
Fish Toxicity0.5632pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.8017pIGC50, ug/L

From admetSAR

Taxonomic Classification

KingdomOrganic compounds
SuperclassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
SubclassHexacarboxylic acids and derivatives
Intermediate Tree NodesNot available
Direct ParentHexacarboxylic acids and derivatives
Alternative Parents
Molecular FrameworkAliphatic acyclic compounds
SubstituentsHexacarboxylic acid or derivatives - Fatty acid ester - Fatty acyl - Monosaccharide - Carboxylic acid ester - Ether - Dialkyl ether - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
DescriptionThis compound belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups.

From ClassyFire