hydroxy-[2-methyl-1-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoylamino)propan-2-yl]-[[4-[[[(3S,4R)-2,3,5,6-tetrahydroxy-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]methyl]phenyl]methylidene]azanium

C33H43F13N3O13+ — CID 90917116

IUPAChydroxy-[2-methyl-1-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoylamino)propan-2-yl]-[[4-[[[(3S,4R)-2,3,5,6-tetrahydroxy-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]methyl]phenyl]methylidene]azanium
SMILESCC(C)(CNC(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[N+](O)=Cc1ccc(CNC(=O)C(O)[C@H](O)[C@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O)C2O)C(O)CO)cc1
InChIInChI=1S/C33H42F13N3O13/c1-27(2,13-48-18(53)7-8-28(34,35)29(36,37)30(38,39)31(40,41)32(42,43)33(44,45)46)49(60)10-15-5-3-14(4-6-15)9-47-25(59)22(57)21(56)24(16(52)11-50)62-26-23(58)20(55)19(54)17(12-51)61-26/h3-6,10,16-17,19-24,26,50-52,54-58H,7-9,11-13H2,1-2H3,(H2-,47,48,53,59,60)/p+1/t16?,17?,19-,20-,21-,22?,23?,24+,26-/m0/s1
InChIKeyYHLUPZVRJLKURS-PNBDUAFSSA-O
MW936.69 g/mol
LogP-0.20
Rot. Bonds21

About hydroxy-[2-methyl-1-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoylamino)propan-2-yl]-[[4-[[[(3S,4R)-2,3,5,6-tetrahydroxy-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]methyl]phenyl]methylidene]azanium

hydroxy-[2-methyl-1-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoylamino)propan-2-yl]-[[4-[[[(3S,4R)-2,3,5,6-tetrahydroxy-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]methyl]phenyl]methylidene]azanium (PubChem CID 90917116) has the molecular formula C33H43F13N3O13+ and a molecular weight of 936.69 g/mol. Its IUPAC name is hydroxy-[2-methyl-1-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoylamino)propan-2-yl]-[[4-[[[(3S,4R)-2,3,5,6-tetrahydroxy-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]methyl]phenyl]methylidene]azanium.

Molecular Properties

Compound Namehydroxy-[2-methyl-1-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoylamino)propan-2-yl]-[[4-[[[(3S,4R)-2,3,5,6-tetrahydroxy-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]methyl]phenyl]methylidene]azanium
PubChem CID90917116
Molecular FormulaC33H43F13N3O13+
Molecular Weight936.69 g/mol
Exact Mass936.26
IUPAC Namehydroxy-[2-methyl-1-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoylamino)propan-2-yl]-[[4-[[[(3S,4R)-2,3,5,6-tetrahydroxy-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]methyl]phenyl]methylidene]azanium
SMILESCC(C)(CNC(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[N+](O)=Cc1ccc(CNC(=O)C(O)[C@H](O)[C@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O)C2O)C(O)CO)cc1
InChIInChI=1S/C33H42F13N3O13/c1-27(2,13-48-18(53)7-8-28(34,35)29(36,37)30(38,39)31(40,41)32(42,43)33(44,45)46)49(60)10-15-5-3-14(4-6-15)9-47-25(59)22(57)21(56)24(16(52)11-50)62-26-23(58)20(55)19(54)17(12-51)61-26/h3-6,10,16-17,19-24,26,50-52,54-58H,7-9,11-13H2,1-2H3,(H2-,47,48,53,59,60)/p+1/t16?,17?,19-,20-,21-,22?,23?,24+,26-/m0/s1
InChIKeyYHLUPZVRJLKURS-PNBDUAFSSA-O
XLogP-0.20
TPSA261.74 Ų
H-Bond Donors11
H-Bond Acceptors13
Rotatable Bonds21
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500936.69
LogP ≤ 5-0.20
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze hydroxy-[2-methyl-1-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoylamino)propan-2-yl]-[[4-[[[(3S,4R)-2,3,5,6-tetrahydroxy-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]methyl]phenyl]methylidene]azanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of hydroxy-[2-methyl-1-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoylamino)propan-2-yl]-[[4-[[[(3S,4R)-2,3,5,6-tetrahydroxy-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]methyl]phenyl]methylidene]azanium?
The IUPAC name of hydroxy-[2-methyl-1-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoylamino)propan-2-yl]-[[4-[[[(3S,4R)-2,3,5,6-tetrahydroxy-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]methyl]phenyl]methylidene]azanium (CID 90917116) is hydroxy-[2-methyl-1-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoylamino)propan-2-yl]-[[4-[[[(3S,4R)-2,3,5,6-tetrahydroxy-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]methyl]phenyl]methylidene]azanium.
What is the SMILES notation for hydroxy-[2-methyl-1-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoylamino)propan-2-yl]-[[4-[[[(3S,4R)-2,3,5,6-tetrahydroxy-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]methyl]phenyl]methylidene]azanium?
The canonical SMILES for hydroxy-[2-methyl-1-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoylamino)propan-2-yl]-[[4-[[[(3S,4R)-2,3,5,6-tetrahydroxy-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]methyl]phenyl]methylidene]azanium is CC(C)(CNC(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[N+](O)=Cc1ccc(CNC(=O)C(O)[C@H](O)[C@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O)C2O)C(O)CO)cc1.
What is the InChIKey of hydroxy-[2-methyl-1-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoylamino)propan-2-yl]-[[4-[[[(3S,4R)-2,3,5,6-tetrahydroxy-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]methyl]phenyl]methylidene]azanium?
The InChIKey is YHLUPZVRJLKURS-PNBDUAFSSA-O. The full InChI is InChI=1S/C33H42F13N3O13/c1-27(2,13-48-18(53)7-8-28(34,35)29(36,37)30(38,39)31(40,41)32(42,43)33(44,45)46)49(60)10-15-5-3-14(4-6-15)9-47-25(59)22(57)21(56)24(16(52)11-50)62-26-23(58)20(55)19(54)17(12-51)61-26/h3-6,10,16-17,19-24,26,50-52,54-58H,7-9,11-13H2,1-2H3,(H2-,47,48,53,59,60)/p+1/t16?,17?,19-,20-,21-,22?,23?,24+,26-/m0/s1.
What are the key properties of hydroxy-[2-methyl-1-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoylamino)propan-2-yl]-[[4-[[[(3S,4R)-2,3,5,6-tetrahydroxy-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]methyl]phenyl]methylidene]azanium?
hydroxy-[2-methyl-1-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoylamino)propan-2-yl]-[[4-[[[(3S,4R)-2,3,5,6-tetrahydroxy-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]methyl]phenyl]methylidene]azanium has a molecular weight of 936.69 g/mol, XLogP of -0.20, 21 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy-[2-methyl-1-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoylamino)propan-2-yl]-[[4-[[[(3S,4R)-2,3,5,6-tetrahydroxy-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]methyl]phenyl]methylidene]azanium is sourced from PubChem (CID 90917116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).