N'-[[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-[(1-aminododecylideneamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]dodecanimidamide

C36H70N4O9 — CID 11735149

IUPACN'-[[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-[(1-aminododecylideneamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]dodecanimidamide
SMILESCCCCCCCCCCC/C(N)=N\C[C@H]1O[C@H](O[C@H]2O[C@H](C/N=C(/N)CCCCCCCCCCC)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C36H70N4O9/c1-3-5-7-9-11-13-15-17-19-21-27(37)39-23-25-29(41)31(43)33(45)35(47-25)49-36-34(46)32(44)30(42)26(48-36)24-40-28(38)22-20-18-16-14-12-10-8-6-4-2/h25-26,29-36,41-46H,3-24H2,1-2H3,(H2,37,39)(H2,38,40)/t25-,26-,29-,30-,31+,32+,33-,34-,35-,36-/m1/s1
InChIKeyXSZYSTVIVOGTQZ-UADUKJLGSA-N
MW702.97 g/mol
LogP3.17
Rot. Bonds26

About N'-[[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-[(1-aminododecylideneamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]dodecanimidamide

N'-[[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-[(1-aminododecylideneamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]dodecanimidamide (PubChem CID 11735149) has the molecular formula C36H70N4O9 and a molecular weight of 702.97 g/mol. Its IUPAC name is N'-[[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-[(1-aminododecylideneamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]dodecanimidamide.

Molecular Properties

Compound NameN'-[[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-[(1-aminododecylideneamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]dodecanimidamide
PubChem CID11735149
Molecular FormulaC36H70N4O9
Molecular Weight702.97 g/mol
Exact Mass702.51
IUPAC NameN'-[[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-[(1-aminododecylideneamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]dodecanimidamide
SMILESCCCCCCCCCCC/C(N)=N\C[C@H]1O[C@H](O[C@H]2O[C@H](C/N=C(/N)CCCCCCCCCCC)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C36H70N4O9/c1-3-5-7-9-11-13-15-17-19-21-27(37)39-23-25-29(41)31(43)33(45)35(47-25)49-36-34(46)32(44)30(42)26(48-36)24-40-28(38)22-20-18-16-14-12-10-8-6-4-2/h25-26,29-36,41-46H,3-24H2,1-2H3,(H2,37,39)(H2,38,40)/t25-,26-,29-,30-,31+,32+,33-,34-,35-,36-/m1/s1
InChIKeyXSZYSTVIVOGTQZ-UADUKJLGSA-N
XLogP3.17
TPSA225.83 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds26
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500702.97
LogP ≤ 53.17
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N'-[[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-[(1-aminododecylideneamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]dodecanimidamide with MolForge

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Related Compounds

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol;octanoic acid
CID 170429915
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl octanoate
CID 122216450
[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl hexadecanoate
CID 53484087
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol;methyl tetradecanoate
CID 67762659
4-oxo-4-[[(3R,6S)-3,4,5-trihydroxy-6-[(2S,4S,5S)-3,4,5-trihydroxy-6-(tetradecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]butanoic acid
CID 170590466
[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-[[(Z)-hexadec-8-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (Z)-hexadec-8-enoate
CID 102447303
[(3R,4S,6S)-3,4,5-trihydroxy-6-[(2S,4S,5R)-3,4,5-trihydroxy-6-(2-tridecylpentadecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-tridecylpentadecanoate
CID 58422948
[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl octadecanoate
CID 11070574
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl decanoate
CID 10860995
[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl heptanoate
CID 101017010
[(1R,2R,3S,4S,5R,6S)-2,3,4,5-tetrahydroxy-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] icosanoate
CID 11377187
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(4-nonyltridecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 4-nonyltridecanoate
CID 71546858

Frequently Asked Questions

What is the IUPAC name of N'-[[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-[(1-aminododecylideneamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]dodecanimidamide?
The IUPAC name of N'-[[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-[(1-aminododecylideneamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]dodecanimidamide (CID 11735149) is N'-[[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-[(1-aminododecylideneamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]dodecanimidamide.
What is the SMILES notation for N'-[[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-[(1-aminododecylideneamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]dodecanimidamide?
The canonical SMILES for N'-[[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-[(1-aminododecylideneamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]dodecanimidamide is CCCCCCCCCCC/C(N)=N\C[C@H]1O[C@H](O[C@H]2O[C@H](C/N=C(/N)CCCCCCCCCCC)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of N'-[[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-[(1-aminododecylideneamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]dodecanimidamide?
The InChIKey is XSZYSTVIVOGTQZ-UADUKJLGSA-N. The full InChI is InChI=1S/C36H70N4O9/c1-3-5-7-9-11-13-15-17-19-21-27(37)39-23-25-29(41)31(43)33(45)35(47-25)49-36-34(46)32(44)30(42)26(48-36)24-40-28(38)22-20-18-16-14-12-10-8-6-4-2/h25-26,29-36,41-46H,3-24H2,1-2H3,(H2,37,39)(H2,38,40)/t25-,26-,29-,30-,31+,32+,33-,34-,35-,36-/m1/s1.
What are the key properties of N'-[[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-[(1-aminododecylideneamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]dodecanimidamide?
N'-[[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-[(1-aminododecylideneamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]dodecanimidamide has a molecular weight of 702.97 g/mol, XLogP of 3.17, 26 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-[(1-aminododecylideneamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]dodecanimidamide is sourced from PubChem (CID 11735149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).