2-[(2S,3S,4R)-3,4-dihydroxy-2-[[(Z)-nonadec-10-enoxy]methylamino]octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C44H87NO9 — CID 70875675

IUPAC2-[(2S,3S,4R)-3,4-dihydroxy-2-[[(Z)-nonadec-10-enoxy]methylamino]octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCCCCCCCCCCC[C@H]([C@H]([C@H](COC1C(C(C(C(O1)CO)O)O)O)NCOCCCCCCCCC/C=C\CCCCCCCC)O)O
InChIInChI=1S/C44H87NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-52-36-45-37(35-53-44-43(51)42(50)41(49)39(34-46)54-44)40(48)38(47)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h17-18,37-51H,3-16,19-36H2,1-2H3/b18-17-/t37-,38+,39?,40-,41?,42?,43?,44?/m0/s1
InChIKeyQCQVNZONJCZNAC-HDDPVVIRSA-N
MW774.20 g/mol
LogP11.90
Rot. Bonds39

About 2-[(2S,3S,4R)-3,4-dihydroxy-2-[[(Z)-nonadec-10-enoxy]methylamino]octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

2-[(2S,3S,4R)-3,4-dihydroxy-2-[[(Z)-nonadec-10-enoxy]methylamino]octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 70875675) has the molecular formula C44H87NO9 and a molecular weight of 774.20 g/mol. Its IUPAC name is 2-[(2S,3S,4R)-3,4-dihydroxy-2-[[(Z)-nonadec-10-enoxy]methylamino]octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[(2S,3S,4R)-3,4-dihydroxy-2-[[(Z)-nonadec-10-enoxy]methylamino]octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID70875675
Molecular FormulaC44H87NO9
Molecular Weight774.20 g/mol
Exact Mass773.64
IUPAC Name2-[(2S,3S,4R)-3,4-dihydroxy-2-[[(Z)-nonadec-10-enoxy]methylamino]octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCCCCCCCCCCC[C@H]([C@H]([C@H](COC1C(C(C(C(O1)CO)O)O)O)NCOCCCCCCCCC/C=C\CCCCCCCC)O)O
InChIInChI=1S/C44H87NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-52-36-45-37(35-53-44-43(51)42(50)41(49)39(34-46)54-44)40(48)38(47)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h17-18,37-51H,3-16,19-36H2,1-2H3/b18-17-/t37-,38+,39?,40-,41?,42?,43?,44?/m0/s1
InChIKeyQCQVNZONJCZNAC-HDDPVVIRSA-N
XLogP11.90
TPSA161.00 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds39
Heavy Atoms54
Complexity821

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500774.20
LogP ≤ 511.90
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S,4R)-3,4-dihydroxy-2-[[(Z)-nonadec-10-enoxy]methylamino]octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of 2-[(2S,3S,4R)-3,4-dihydroxy-2-[[(Z)-nonadec-10-enoxy]methylamino]octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 70875675) is 2-[(2S,3S,4R)-3,4-dihydroxy-2-[[(Z)-nonadec-10-enoxy]methylamino]octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for 2-[(2S,3S,4R)-3,4-dihydroxy-2-[[(Z)-nonadec-10-enoxy]methylamino]octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for 2-[(2S,3S,4R)-3,4-dihydroxy-2-[[(Z)-nonadec-10-enoxy]methylamino]octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is CCCCCCCCCCCCCC[C@H]([C@H]([C@H](COC1C(C(C(C(O1)CO)O)O)O)NCOCCCCCCCCC/C=C\CCCCCCCC)O)O.
What is the InChIKey of 2-[(2S,3S,4R)-3,4-dihydroxy-2-[[(Z)-nonadec-10-enoxy]methylamino]octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is QCQVNZONJCZNAC-HDDPVVIRSA-N. The full InChI is InChI=1S/C44H87NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-52-36-45-37(35-53-44-43(51)42(50)41(49)39(34-46)54-44)40(48)38(47)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h17-18,37-51H,3-16,19-36H2,1-2H3/b18-17-/t37-,38+,39?,40-,41?,42?,43?,44?/m0/s1.
What are the key properties of 2-[(2S,3S,4R)-3,4-dihydroxy-2-[[(Z)-nonadec-10-enoxy]methylamino]octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
2-[(2S,3S,4R)-3,4-dihydroxy-2-[[(Z)-nonadec-10-enoxy]methylamino]octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 774.20 g/mol, XLogP of 11.90, 39 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S,4R)-3,4-dihydroxy-2-[[(Z)-nonadec-10-enoxy]methylamino]octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 70875675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).