(2S,3R)-2-aminooctadecane-1,3-diol;(2S,3S,4R)-2-aminooctadecane-1,3,4-triol;(E,2S,3R)-2-aminooctadec-4-ene-1,3-diol;(E,2S,3R,6R)-2-aminooctadec-4-ene-1,3,6-triol

C72H152N4O10 — CID 159496210

IUPAC(2S,3R)-2-aminooctadecane-1,3-diol;(2S,3S,4R)-2-aminooctadecane-1,3,4-triol;(E,2S,3R)-2-aminooctadec-4-ene-1,3-diol;(E,2S,3R,6R)-2-aminooctadec-4-ene-1,3,6-triol
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO.CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)CO.CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](N)CO.CCCCCCCCCCCC[C@@H](O)/C=C/[C@@H](O)[C@@H](N)CO
InChIInChI=1S/C18H37NO3.C18H39NO3.C18H39NO2.C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-16(21)13-14-18(22)17(19)15-20;1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20;2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h13-14,16-18,20-22H,2-12,15,19H2,1H3;16-18,20-22H,2-15,19H2,1H3;17-18,20-21H,2-16,19H2,1H3;14-15,17-18,20-21H,2-13,16,19H2,1H3/b14-13+;;;15-14+/t2*16-,17+,18-;2*17-,18+/m1000/s1
InChIKeyLYUWCSBASABYCY-SLFMXJPFSA-N
MW1234.03 g/mol
LogP14.09
Rot. Bonds62

About (2S,3R)-2-aminooctadecane-1,3-diol;(2S,3S,4R)-2-aminooctadecane-1,3,4-triol;(E,2S,3R)-2-aminooctadec-4-ene-1,3-diol;(E,2S,3R,6R)-2-aminooctadec-4-ene-1,3,6-triol

(2S,3R)-2-aminooctadecane-1,3-diol;(2S,3S,4R)-2-aminooctadecane-1,3,4-triol;(E,2S,3R)-2-aminooctadec-4-ene-1,3-diol;(E,2S,3R,6R)-2-aminooctadec-4-ene-1,3,6-triol (PubChem CID 159496210) has the molecular formula C72H152N4O10 and a molecular weight of 1234.03 g/mol. Its IUPAC name is (2S,3R)-2-aminooctadecane-1,3-diol;(2S,3S,4R)-2-aminooctadecane-1,3,4-triol;(E,2S,3R)-2-aminooctadec-4-ene-1,3-diol;(E,2S,3R,6R)-2-aminooctadec-4-ene-1,3,6-triol.

Molecular Properties

Compound Name(2S,3R)-2-aminooctadecane-1,3-diol;(2S,3S,4R)-2-aminooctadecane-1,3,4-triol;(E,2S,3R)-2-aminooctadec-4-ene-1,3-diol;(E,2S,3R,6R)-2-aminooctadec-4-ene-1,3,6-triol
PubChem CID159496210
Molecular FormulaC72H152N4O10
Molecular Weight1234.03 g/mol
Exact Mass1233.15
IUPAC Name(2S,3R)-2-aminooctadecane-1,3-diol;(2S,3S,4R)-2-aminooctadecane-1,3,4-triol;(E,2S,3R)-2-aminooctadec-4-ene-1,3-diol;(E,2S,3R,6R)-2-aminooctadec-4-ene-1,3,6-triol
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO.CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)CO.CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](N)CO.CCCCCCCCCCCC[C@@H](O)/C=C/[C@@H](O)[C@@H](N)CO
InChIInChI=1S/C18H37NO3.C18H39NO3.C18H39NO2.C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-16(21)13-14-18(22)17(19)15-20;1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20;2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h13-14,16-18,20-22H,2-12,15,19H2,1H3;16-18,20-22H,2-15,19H2,1H3;17-18,20-21H,2-16,19H2,1H3;14-15,17-18,20-21H,2-13,16,19H2,1H3/b14-13+;;;15-14+/t2*16-,17+,18-;2*17-,18+/m1000/s1
InChIKeyLYUWCSBASABYCY-SLFMXJPFSA-N
XLogP14.09
TPSA306.38 Ų
H-Bond Donors14
H-Bond Acceptors14
Rotatable Bonds62
Heavy Atoms86
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001234.03
LogP ≤ 514.09
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S,3R)-2-aminooctadecane-1,3-diol;(2S,3S,4R)-2-aminooctadecane-1,3,4-triol;(E,2S,3R)-2-aminooctadec-4-ene-1,3-diol;(E,2S,3R,6R)-2-aminooctadec-4-ene-1,3,6-triol with MolForge

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Related Compounds

(E,2S,3R,6S)-2-aminooctadec-4-ene-1,3,6-triol
CID 11449891
(E,2S,3R)-2-aminooctadec-4-ene-1,3,6-triol
CID 12991068
(2S,3R)-2-aminopentadec-4-ene-1,3-diol
CID 171149174
(E,2S,3R)-2-aminopentadec-4-ene-1,3-diol
CID 91886102
(E)-2-aminoheptadec-4-ene-1,3-diol
CID 14767873
(E,2S)-2-aminopentadec-4-ene-1,3-diol
CID 91746220
(2S,3S,4R)-2-aminooctadec-8-ene-1,3,4-triol
CID 57184518
(2S,3S,4S)-2-aminohexadecane-1,3,4-triol
CID 163003966
(2R,3S)-2-aminooctadecane-1,3,4-triol
CID 123143330
(4E,14Z)-2-aminooctadeca-4,14-diene-1,3-diol
CID 6449795
(2S,3R,4E,14Z)-2-aminooctadeca-4,14-diene-1,3-diol
CID 42608343
(2S)-2-aminopentadecane-1,3-diol
CID 71424335

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-aminooctadecane-1,3-diol;(2S,3S,4R)-2-aminooctadecane-1,3,4-triol;(E,2S,3R)-2-aminooctadec-4-ene-1,3-diol;(E,2S,3R,6R)-2-aminooctadec-4-ene-1,3,6-triol?
The IUPAC name of (2S,3R)-2-aminooctadecane-1,3-diol;(2S,3S,4R)-2-aminooctadecane-1,3,4-triol;(E,2S,3R)-2-aminooctadec-4-ene-1,3-diol;(E,2S,3R,6R)-2-aminooctadec-4-ene-1,3,6-triol (CID 159496210) is (2S,3R)-2-aminooctadecane-1,3-diol;(2S,3S,4R)-2-aminooctadecane-1,3,4-triol;(E,2S,3R)-2-aminooctadec-4-ene-1,3-diol;(E,2S,3R,6R)-2-aminooctadec-4-ene-1,3,6-triol.
What is the SMILES notation for (2S,3R)-2-aminooctadecane-1,3-diol;(2S,3S,4R)-2-aminooctadecane-1,3,4-triol;(E,2S,3R)-2-aminooctadec-4-ene-1,3-diol;(E,2S,3R,6R)-2-aminooctadec-4-ene-1,3,6-triol?
The canonical SMILES for (2S,3R)-2-aminooctadecane-1,3-diol;(2S,3S,4R)-2-aminooctadecane-1,3,4-triol;(E,2S,3R)-2-aminooctadec-4-ene-1,3-diol;(E,2S,3R,6R)-2-aminooctadec-4-ene-1,3,6-triol is CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO.CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)CO.CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](N)CO.CCCCCCCCCCCC[C@@H](O)/C=C/[C@@H](O)[C@@H](N)CO.
What is the InChIKey of (2S,3R)-2-aminooctadecane-1,3-diol;(2S,3S,4R)-2-aminooctadecane-1,3,4-triol;(E,2S,3R)-2-aminooctadec-4-ene-1,3-diol;(E,2S,3R,6R)-2-aminooctadec-4-ene-1,3,6-triol?
The InChIKey is LYUWCSBASABYCY-SLFMXJPFSA-N. The full InChI is InChI=1S/C18H37NO3.C18H39NO3.C18H39NO2.C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-16(21)13-14-18(22)17(19)15-20;1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20;2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h13-14,16-18,20-22H,2-12,15,19H2,1H3;16-18,20-22H,2-15,19H2,1H3;17-18,20-21H,2-16,19H2,1H3;14-15,17-18,20-21H,2-13,16,19H2,1H3/b14-13+;;;15-14+/t2*16-,17+,18-;2*17-,18+/m1000/s1.
What are the key properties of (2S,3R)-2-aminooctadecane-1,3-diol;(2S,3S,4R)-2-aminooctadecane-1,3,4-triol;(E,2S,3R)-2-aminooctadec-4-ene-1,3-diol;(E,2S,3R,6R)-2-aminooctadec-4-ene-1,3,6-triol?
(2S,3R)-2-aminooctadecane-1,3-diol;(2S,3S,4R)-2-aminooctadecane-1,3,4-triol;(E,2S,3R)-2-aminooctadec-4-ene-1,3-diol;(E,2S,3R,6R)-2-aminooctadec-4-ene-1,3,6-triol has a molecular weight of 1234.03 g/mol, XLogP of 14.09, 62 rotatable bonds, 14 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-aminooctadecane-1,3-diol;(2S,3S,4R)-2-aminooctadecane-1,3,4-triol;(E,2S,3R)-2-aminooctadec-4-ene-1,3-diol;(E,2S,3R,6R)-2-aminooctadec-4-ene-1,3,6-triol is sourced from PubChem (CID 159496210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).