[1-[3,4-diacetyloxy-1,6-bis[(2-hydroxy-3-methylbutanoyl)oxy]-5-[2-(methanidylazaniumyl)-3-methylbutanoyl]oxyhexan-2-yl]oxy-3-methyl-1-oxobutan-2-yl]-methanidylazanium

C32H56N2O14 — CID 163148282

IUPAC[1-[3,4-diacetyloxy-1,6-bis[(2-hydroxy-3-methylbutanoyl)oxy]-5-[2-(methanidylazaniumyl)-3-methylbutanoyl]oxyhexan-2-yl]oxy-3-methyl-1-oxobutan-2-yl]-methanidylazanium
SMILES[CH2-][NH2+]C(C(=O)OC(COC(=O)C(O)C(C)C)C(OC(C)=O)C(OC(C)=O)C(COC(=O)C(O)C(C)C)OC(=O)C([NH2+][CH2-])C(C)C)C(C)C
InChIInChI=1S/C32H56N2O14/c1-15(2)23(33-11)29(39)47-21(13-43-31(41)25(37)17(5)6)27(45-19(9)35)28(46-20(10)36)22(14-44-32(42)26(38)18(7)8)48-30(40)24(34-12)16(3)4/h15-18,21-28,37-38H,11-14,33-34H2,1-10H3
InChIKeyMKADMUQPVOFBNS-UHFFFAOYSA-N
MW692.80 g/mol
LogP-1.45
Rot. Bonds21

About [1-[3,4-diacetyloxy-1,6-bis[(2-hydroxy-3-methylbutanoyl)oxy]-5-[2-(methanidylazaniumyl)-3-methylbutanoyl]oxyhexan-2-yl]oxy-3-methyl-1-oxobutan-2-yl]-methanidylazanium

[1-[3,4-diacetyloxy-1,6-bis[(2-hydroxy-3-methylbutanoyl)oxy]-5-[2-(methanidylazaniumyl)-3-methylbutanoyl]oxyhexan-2-yl]oxy-3-methyl-1-oxobutan-2-yl]-methanidylazanium (PubChem CID 163148282) has the molecular formula C32H56N2O14 and a molecular weight of 692.80 g/mol. Its IUPAC name is [1-[3,4-diacetyloxy-1,6-bis[(2-hydroxy-3-methylbutanoyl)oxy]-5-[2-(methanidylazaniumyl)-3-methylbutanoyl]oxyhexan-2-yl]oxy-3-methyl-1-oxobutan-2-yl]-methanidylazanium.

Molecular Properties

Compound Name[1-[3,4-diacetyloxy-1,6-bis[(2-hydroxy-3-methylbutanoyl)oxy]-5-[2-(methanidylazaniumyl)-3-methylbutanoyl]oxyhexan-2-yl]oxy-3-methyl-1-oxobutan-2-yl]-methanidylazanium
PubChem CID163148282
Molecular FormulaC32H56N2O14
Molecular Weight692.80 g/mol
Exact Mass692.37
IUPAC Name[1-[3,4-diacetyloxy-1,6-bis[(2-hydroxy-3-methylbutanoyl)oxy]-5-[2-(methanidylazaniumyl)-3-methylbutanoyl]oxyhexan-2-yl]oxy-3-methyl-1-oxobutan-2-yl]-methanidylazanium
SMILES[CH2-][NH2+]C(C(=O)OC(COC(=O)C(O)C(C)C)C(OC(C)=O)C(OC(C)=O)C(COC(=O)C(O)C(C)C)OC(=O)C([NH2+][CH2-])C(C)C)C(C)C
InChIInChI=1S/C32H56N2O14/c1-15(2)23(33-11)29(39)47-21(13-43-31(41)25(37)17(5)6)27(45-19(9)35)28(46-20(10)36)22(14-44-32(42)26(38)18(7)8)48-30(40)24(34-12)16(3)4/h15-18,21-28,37-38H,11-14,33-34H2,1-10H3
InChIKeyMKADMUQPVOFBNS-UHFFFAOYSA-N
XLogP-1.45
TPSA231.48 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds21
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.80
LogP ≤ 5-1.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4R,5R)-3,4-diacetyloxy-1,6-bis[[(2R)-2-hydroxy-3-methylbutanoyl]oxy]-5-[(2R)-3-methyl-2-(methylideneamino)butanoyl]oxyhexan-2-yl] (2R)-3-methyl-2-(methylideneamino)butanoate
CID 163032563
[(2S,3S,4R,5S,6R,7S)-2,3,4,5,6,7,8-heptaacetyloxyoctyl] acetate
CID 10907981
(3,4,5,6-tetraacetyloxy-2-hydroxyhexyl) acetate
CID 123857051
[(2R,3S,4R)-3,4,5-triacetyloxy-2-methylpentyl] acetate
CID 11723388
[(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-6-methoxyhexyl] acetate
CID 91751656
[(2S,3R,4R,5R)-2,3,4-triacetyloxy-5,6-dihydroxyhexyl] acetate
CID 87557308
[1-[(2R,3S,4S,5R)-1,6-diacetyloxy-3,4-dihydroxy-5-[(2S)-3-methyl-2-(methylazaniumyl)butanoyl]oxyhexan-2-yl]oxy-3-methyl-1-oxobut-2-en-2-yl]-methylazanium
CID 163133487
[(2R,3R,4S,5R)-2,3,4,5,6,6-hexaacetyloxyhexyl] acetate
CID 2728799
[(2R,3S,4R,7R,8S,9R)-2,3,4,7,8,9,10-heptaacetyloxydecyl] acetate
CID 101457438
[(2R,3R,4R,5R)-2,3,4,5-tetraacetyloxy-6-ethoxyhexyl] acetate
CID 22212780
[(3S,4R)-3,4,5-triacetyloxy-2-(1-acetyloxyethoxy)pentyl] acetate
CID 89319583
[(2R,3R,4R,5S)-2,3,5,6-tetraacetyloxy-4-fluorohexyl] acetate
CID 22216924

Frequently Asked Questions

What is the IUPAC name of [1-[3,4-diacetyloxy-1,6-bis[(2-hydroxy-3-methylbutanoyl)oxy]-5-[2-(methanidylazaniumyl)-3-methylbutanoyl]oxyhexan-2-yl]oxy-3-methyl-1-oxobutan-2-yl]-methanidylazanium?
The IUPAC name of [1-[3,4-diacetyloxy-1,6-bis[(2-hydroxy-3-methylbutanoyl)oxy]-5-[2-(methanidylazaniumyl)-3-methylbutanoyl]oxyhexan-2-yl]oxy-3-methyl-1-oxobutan-2-yl]-methanidylazanium (CID 163148282) is [1-[3,4-diacetyloxy-1,6-bis[(2-hydroxy-3-methylbutanoyl)oxy]-5-[2-(methanidylazaniumyl)-3-methylbutanoyl]oxyhexan-2-yl]oxy-3-methyl-1-oxobutan-2-yl]-methanidylazanium.
What is the SMILES notation for [1-[3,4-diacetyloxy-1,6-bis[(2-hydroxy-3-methylbutanoyl)oxy]-5-[2-(methanidylazaniumyl)-3-methylbutanoyl]oxyhexan-2-yl]oxy-3-methyl-1-oxobutan-2-yl]-methanidylazanium?
The canonical SMILES for [1-[3,4-diacetyloxy-1,6-bis[(2-hydroxy-3-methylbutanoyl)oxy]-5-[2-(methanidylazaniumyl)-3-methylbutanoyl]oxyhexan-2-yl]oxy-3-methyl-1-oxobutan-2-yl]-methanidylazanium is [CH2-][NH2+]C(C(=O)OC(COC(=O)C(O)C(C)C)C(OC(C)=O)C(OC(C)=O)C(COC(=O)C(O)C(C)C)OC(=O)C([NH2+][CH2-])C(C)C)C(C)C.
What is the InChIKey of [1-[3,4-diacetyloxy-1,6-bis[(2-hydroxy-3-methylbutanoyl)oxy]-5-[2-(methanidylazaniumyl)-3-methylbutanoyl]oxyhexan-2-yl]oxy-3-methyl-1-oxobutan-2-yl]-methanidylazanium?
The InChIKey is MKADMUQPVOFBNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H56N2O14/c1-15(2)23(33-11)29(39)47-21(13-43-31(41)25(37)17(5)6)27(45-19(9)35)28(46-20(10)36)22(14-44-32(42)26(38)18(7)8)48-30(40)24(34-12)16(3)4/h15-18,21-28,37-38H,11-14,33-34H2,1-10H3.
What are the key properties of [1-[3,4-diacetyloxy-1,6-bis[(2-hydroxy-3-methylbutanoyl)oxy]-5-[2-(methanidylazaniumyl)-3-methylbutanoyl]oxyhexan-2-yl]oxy-3-methyl-1-oxobutan-2-yl]-methanidylazanium?
[1-[3,4-diacetyloxy-1,6-bis[(2-hydroxy-3-methylbutanoyl)oxy]-5-[2-(methanidylazaniumyl)-3-methylbutanoyl]oxyhexan-2-yl]oxy-3-methyl-1-oxobutan-2-yl]-methanidylazanium has a molecular weight of 692.80 g/mol, XLogP of -1.45, 21 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3,4-diacetyloxy-1,6-bis[(2-hydroxy-3-methylbutanoyl)oxy]-5-[2-(methanidylazaniumyl)-3-methylbutanoyl]oxyhexan-2-yl]oxy-3-methyl-1-oxobutan-2-yl]-methanidylazanium is sourced from PubChem (CID 163148282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).