hexakis([(2S)-3-carboxy-2-pentanoyloxypropyl]-trimethylazanium);[2,3,4,5,6-pentakis[[hydroxy(oxido)phosphoryl]oxy]cyclohexyl] hydrogen phosphate

C78H156N6O48P6 — CID 44608394

IUPAChexakis([(2S)-3-carboxy-2-pentanoyloxypropyl]-trimethylazanium);[2,3,4,5,6-pentakis[[hydroxy(oxido)phosphoryl]oxy]cyclohexyl] hydrogen phosphate
SMILESCCCCC(=O)O[C@@H](CC(=O)O)C[N+](C)(C)C.CCCCC(=O)O[C@@H](CC(=O)O)C[N+](C)(C)C.CCCCC(=O)O[C@@H](CC(=O)O)C[N+](C)(C)C.CCCCC(=O)O[C@@H](CC(=O)O)C[N+](C)(C)C.CCCCC(=O)O[C@@H](CC(=O)O)C[N+](C)(C)C.CCCCC(=O)O[C@@H](CC(=O)O)C[N+](C)(C)C.O=P([O-])(O)OC1C(OP(=O)([O-])O)C(OP(=O)([O-])O)C(OP(=O)([O-])O)C(OP(=O)([O-])O)C1OP(=O)([O-])O
InChIInChI=1S/6C12H23NO4.C6H18O24P6/c6*1-5-6-7-12(16)17-10(8-11(14)15)9-13(2,3)4;7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15/h6*10H,5-9H2,1-4H3;1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t6*10-;/m000000./s1
InChIKeyFHXVNCCOQAXXCQ-NWLPZSDRSA-N
MW2131.94 g/mol
LogP0.69
Rot. Bonds60

About hexakis([(2S)-3-carboxy-2-pentanoyloxypropyl]-trimethylazanium);[2,3,4,5,6-pentakis[[hydroxy(oxido)phosphoryl]oxy]cyclohexyl] hydrogen phosphate

hexakis([(2S)-3-carboxy-2-pentanoyloxypropyl]-trimethylazanium);[2,3,4,5,6-pentakis[[hydroxy(oxido)phosphoryl]oxy]cyclohexyl] hydrogen phosphate (PubChem CID 44608394) has the molecular formula C78H156N6O48P6 and a molecular weight of 2131.94 g/mol. Its IUPAC name is hexakis([(2S)-3-carboxy-2-pentanoyloxypropyl]-trimethylazanium);[2,3,4,5,6-pentakis[[hydroxy(oxido)phosphoryl]oxy]cyclohexyl] hydrogen phosphate.

Molecular Properties

Compound Namehexakis([(2S)-3-carboxy-2-pentanoyloxypropyl]-trimethylazanium);[2,3,4,5,6-pentakis[[hydroxy(oxido)phosphoryl]oxy]cyclohexyl] hydrogen phosphate
PubChem CID44608394
Molecular FormulaC78H156N6O48P6
Molecular Weight2131.94 g/mol
Exact Mass2130.84
IUPAC Namehexakis([(2S)-3-carboxy-2-pentanoyloxypropyl]-trimethylazanium);[2,3,4,5,6-pentakis[[hydroxy(oxido)phosphoryl]oxy]cyclohexyl] hydrogen phosphate
SMILESCCCCC(=O)O[C@@H](CC(=O)O)C[N+](C)(C)C.CCCCC(=O)O[C@@H](CC(=O)O)C[N+](C)(C)C.CCCCC(=O)O[C@@H](CC(=O)O)C[N+](C)(C)C.CCCCC(=O)O[C@@H](CC(=O)O)C[N+](C)(C)C.CCCCC(=O)O[C@@H](CC(=O)O)C[N+](C)(C)C.CCCCC(=O)O[C@@H](CC(=O)O)C[N+](C)(C)C.O=P([O-])(O)OC1C(OP(=O)([O-])O)C(OP(=O)([O-])O)C(OP(=O)([O-])O)C(OP(=O)([O-])O)C1OP(=O)([O-])O
InChIInChI=1S/6C12H23NO4.C6H18O24P6/c6*1-5-6-7-12(16)17-10(8-11(14)15)9-13(2,3)4;7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15/h6*10H,5-9H2,1-4H3;1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t6*10-;/m000000./s1
InChIKeyFHXVNCCOQAXXCQ-NWLPZSDRSA-N
XLogP0.69
TPSA799.14 Ų
H-Bond Donors12
H-Bond Acceptors36
Rotatable Bonds60
Heavy Atoms138
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002131.94
LogP ≤ 50.69
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(3-carboxy-2-tetradecanoyloxypropyl)-trimethylazanium
CID 3413344
[(2S)-3-carboxy-2-tetradecanoyloxypropyl]-trimethylazanium
CID 94865748
(3-carboxy-2-decanoyloxypropyl)-trimethylazanium chloride
CID 24802062
[(2R)-3-carboxy-2-tridecanoyloxypropyl]-trimethylazanium chloride
CID 86752437
[(2R)-3-carboxy-2-tetradecanoyloxypropyl]-trimethylazanium chloride
CID 121235234
[(2S)-3-carboxy-2-dodecanoyloxypropyl]-trimethylazanium chloride
CID 46853596
5-[(2R)-1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy-5-oxopentanoate
CID 134821688
[(2S)-3-carboxy-2-(4-carboxybutanoyloxy)propyl]-trimethylazanium
CID 53481623
(3R)-3-hexanoyloxy-4-(trimethylazaniumyl)butanoate
CID 3246938
[3-carboxy-2-(9-methylpentacosanoyloxy)propyl]-trimethylazanium
CID 156961385
[3-carboxy-2-(13-methylnonadecanoyloxy)propyl]-trimethylazanium
CID 156961161
[(2R)-3-carboxy-2-hexadec-9-enoyloxypropyl]-trimethylazanium
CID 175600253

Frequently Asked Questions

What is the IUPAC name of hexakis([(2S)-3-carboxy-2-pentanoyloxypropyl]-trimethylazanium);[2,3,4,5,6-pentakis[[hydroxy(oxido)phosphoryl]oxy]cyclohexyl] hydrogen phosphate?
The IUPAC name of hexakis([(2S)-3-carboxy-2-pentanoyloxypropyl]-trimethylazanium);[2,3,4,5,6-pentakis[[hydroxy(oxido)phosphoryl]oxy]cyclohexyl] hydrogen phosphate (CID 44608394) is hexakis([(2S)-3-carboxy-2-pentanoyloxypropyl]-trimethylazanium);[2,3,4,5,6-pentakis[[hydroxy(oxido)phosphoryl]oxy]cyclohexyl] hydrogen phosphate.
What is the SMILES notation for hexakis([(2S)-3-carboxy-2-pentanoyloxypropyl]-trimethylazanium);[2,3,4,5,6-pentakis[[hydroxy(oxido)phosphoryl]oxy]cyclohexyl] hydrogen phosphate?
The canonical SMILES for hexakis([(2S)-3-carboxy-2-pentanoyloxypropyl]-trimethylazanium);[2,3,4,5,6-pentakis[[hydroxy(oxido)phosphoryl]oxy]cyclohexyl] hydrogen phosphate is CCCCC(=O)O[C@@H](CC(=O)O)C[N+](C)(C)C.CCCCC(=O)O[C@@H](CC(=O)O)C[N+](C)(C)C.CCCCC(=O)O[C@@H](CC(=O)O)C[N+](C)(C)C.CCCCC(=O)O[C@@H](CC(=O)O)C[N+](C)(C)C.CCCCC(=O)O[C@@H](CC(=O)O)C[N+](C)(C)C.CCCCC(=O)O[C@@H](CC(=O)O)C[N+](C)(C)C.O=P([O-])(O)OC1C(OP(=O)([O-])O)C(OP(=O)([O-])O)C(OP(=O)([O-])O)C(OP(=O)([O-])O)C1OP(=O)([O-])O.
What is the InChIKey of hexakis([(2S)-3-carboxy-2-pentanoyloxypropyl]-trimethylazanium);[2,3,4,5,6-pentakis[[hydroxy(oxido)phosphoryl]oxy]cyclohexyl] hydrogen phosphate?
The InChIKey is FHXVNCCOQAXXCQ-NWLPZSDRSA-N. The full InChI is InChI=1S/6C12H23NO4.C6H18O24P6/c6*1-5-6-7-12(16)17-10(8-11(14)15)9-13(2,3)4;7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15/h6*10H,5-9H2,1-4H3;1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t6*10-;/m000000./s1.
What are the key properties of hexakis([(2S)-3-carboxy-2-pentanoyloxypropyl]-trimethylazanium);[2,3,4,5,6-pentakis[[hydroxy(oxido)phosphoryl]oxy]cyclohexyl] hydrogen phosphate?
hexakis([(2S)-3-carboxy-2-pentanoyloxypropyl]-trimethylazanium);[2,3,4,5,6-pentakis[[hydroxy(oxido)phosphoryl]oxy]cyclohexyl] hydrogen phosphate has a molecular weight of 2131.94 g/mol, XLogP of 0.69, 60 rotatable bonds, 12 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for hexakis([(2S)-3-carboxy-2-pentanoyloxypropyl]-trimethylazanium);[2,3,4,5,6-pentakis[[hydroxy(oxido)phosphoryl]oxy]cyclohexyl] hydrogen phosphate is sourced from PubChem (CID 44608394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).