[10-amino-6-[(2-aminopiperidin-1-ium-4-yl)methyl]-21,29-dihydroxy-28-methoxy-4-oxo-13,14-dithia-3,9-diaza-11-azoniatricyclo[24.3.1.13,6]hentriacont-10-en-23-yl] acetate

C35H66N6O6S2+2 — CID 163136482

IUPAC[10-amino-6-[(2-aminopiperidin-1-ium-4-yl)methyl]-21,29-dihydroxy-28-methoxy-4-oxo-13,14-dithia-3,9-diaza-11-azoniatricyclo[24.3.1.13,6]hentriacont-10-en-23-yl] acetate
SMILESCOC1CC2CCC(OC(C)=O)CC(O)CCCCCCSSC[NH+]=C(N)NCCC3(CC4CC[NH2+]C(N)C4)CC(=O)N(CC(C2)C1O)C3
InChIInChI=1S/C35H64N6O6S2/c1-24(42)47-29-9-8-25-15-27(33(45)30(16-25)46-2)21-41-22-35(20-32(41)44,19-26-10-12-38-31(36)17-26)11-13-39-34(37)40-23-49-48-14-6-4-3-5-7-28(43)18-29/h25-31,33,38,43,45H,3-23,36H2,1-2H3,(H3,37,39,40)/p+2
InChIKeyACNRPMFZOUEGQP-UHFFFAOYSA-P
MW731.08 g/mol
LogP0.40
Rot. Bonds4

About [10-amino-6-[(2-aminopiperidin-1-ium-4-yl)methyl]-21,29-dihydroxy-28-methoxy-4-oxo-13,14-dithia-3,9-diaza-11-azoniatricyclo[24.3.1.13,6]hentriacont-10-en-23-yl] acetate

[10-amino-6-[(2-aminopiperidin-1-ium-4-yl)methyl]-21,29-dihydroxy-28-methoxy-4-oxo-13,14-dithia-3,9-diaza-11-azoniatricyclo[24.3.1.13,6]hentriacont-10-en-23-yl] acetate (PubChem CID 163136482) has the molecular formula C35H66N6O6S2+2 and a molecular weight of 731.08 g/mol. Its IUPAC name is [10-amino-6-[(2-aminopiperidin-1-ium-4-yl)methyl]-21,29-dihydroxy-28-methoxy-4-oxo-13,14-dithia-3,9-diaza-11-azoniatricyclo[24.3.1.13,6]hentriacont-10-en-23-yl] acetate.

Molecular Properties

Compound Name[10-amino-6-[(2-aminopiperidin-1-ium-4-yl)methyl]-21,29-dihydroxy-28-methoxy-4-oxo-13,14-dithia-3,9-diaza-11-azoniatricyclo[24.3.1.13,6]hentriacont-10-en-23-yl] acetate
PubChem CID163136482
Molecular FormulaC35H66N6O6S2+2
Molecular Weight731.08 g/mol
Exact Mass730.45
IUPAC Name[10-amino-6-[(2-aminopiperidin-1-ium-4-yl)methyl]-21,29-dihydroxy-28-methoxy-4-oxo-13,14-dithia-3,9-diaza-11-azoniatricyclo[24.3.1.13,6]hentriacont-10-en-23-yl] acetate
SMILESCOC1CC2CCC(OC(C)=O)CC(O)CCCCCCSSC[NH+]=C(N)NCCC3(CC4CC[NH2+]C(N)C4)CC(=O)N(CC(C2)C1O)C3
InChIInChI=1S/C35H64N6O6S2/c1-24(42)47-29-9-8-25-15-27(33(45)30(16-25)46-2)21-41-22-35(20-32(41)44,19-26-10-12-38-31(36)17-26)11-13-39-34(37)40-23-49-48-14-6-4-3-5-7-28(43)18-29/h25-31,33,38,43,45H,3-23,36H2,1-2H3,(H3,37,39,40)/p+2
InChIKeyACNRPMFZOUEGQP-UHFFFAOYSA-P
XLogP0.40
TPSA190.95 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500731.08
LogP ≤ 50.40
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}

Analyze [10-amino-6-[(2-aminopiperidin-1-ium-4-yl)methyl]-21,29-dihydroxy-28-methoxy-4-oxo-13,14-dithia-3,9-diaza-11-azoniatricyclo[24.3.1.13,6]hentriacont-10-en-23-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [10-amino-6-[(2-aminopiperidin-1-ium-4-yl)methyl]-21,29-dihydroxy-28-methoxy-4-oxo-13,14-dithia-3,9-diaza-11-azoniatricyclo[24.3.1.13,6]hentriacont-10-en-23-yl] acetate?
The IUPAC name of [10-amino-6-[(2-aminopiperidin-1-ium-4-yl)methyl]-21,29-dihydroxy-28-methoxy-4-oxo-13,14-dithia-3,9-diaza-11-azoniatricyclo[24.3.1.13,6]hentriacont-10-en-23-yl] acetate (CID 163136482) is [10-amino-6-[(2-aminopiperidin-1-ium-4-yl)methyl]-21,29-dihydroxy-28-methoxy-4-oxo-13,14-dithia-3,9-diaza-11-azoniatricyclo[24.3.1.13,6]hentriacont-10-en-23-yl] acetate.
What is the SMILES notation for [10-amino-6-[(2-aminopiperidin-1-ium-4-yl)methyl]-21,29-dihydroxy-28-methoxy-4-oxo-13,14-dithia-3,9-diaza-11-azoniatricyclo[24.3.1.13,6]hentriacont-10-en-23-yl] acetate?
The canonical SMILES for [10-amino-6-[(2-aminopiperidin-1-ium-4-yl)methyl]-21,29-dihydroxy-28-methoxy-4-oxo-13,14-dithia-3,9-diaza-11-azoniatricyclo[24.3.1.13,6]hentriacont-10-en-23-yl] acetate is COC1CC2CCC(OC(C)=O)CC(O)CCCCCCSSC[NH+]=C(N)NCCC3(CC4CC[NH2+]C(N)C4)CC(=O)N(CC(C2)C1O)C3.
What is the InChIKey of [10-amino-6-[(2-aminopiperidin-1-ium-4-yl)methyl]-21,29-dihydroxy-28-methoxy-4-oxo-13,14-dithia-3,9-diaza-11-azoniatricyclo[24.3.1.13,6]hentriacont-10-en-23-yl] acetate?
The InChIKey is ACNRPMFZOUEGQP-UHFFFAOYSA-P. The full InChI is InChI=1S/C35H64N6O6S2/c1-24(42)47-29-9-8-25-15-27(33(45)30(16-25)46-2)21-41-22-35(20-32(41)44,19-26-10-12-38-31(36)17-26)11-13-39-34(37)40-23-49-48-14-6-4-3-5-7-28(43)18-29/h25-31,33,38,43,45H,3-23,36H2,1-2H3,(H3,37,39,40)/p+2.
What are the key properties of [10-amino-6-[(2-aminopiperidin-1-ium-4-yl)methyl]-21,29-dihydroxy-28-methoxy-4-oxo-13,14-dithia-3,9-diaza-11-azoniatricyclo[24.3.1.13,6]hentriacont-10-en-23-yl] acetate?
[10-amino-6-[(2-aminopiperidin-1-ium-4-yl)methyl]-21,29-dihydroxy-28-methoxy-4-oxo-13,14-dithia-3,9-diaza-11-azoniatricyclo[24.3.1.13,6]hentriacont-10-en-23-yl] acetate has a molecular weight of 731.08 g/mol, XLogP of 0.40, 4 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [10-amino-6-[(2-aminopiperidin-1-ium-4-yl)methyl]-21,29-dihydroxy-28-methoxy-4-oxo-13,14-dithia-3,9-diaza-11-azoniatricyclo[24.3.1.13,6]hentriacont-10-en-23-yl] acetate is sourced from PubChem (CID 163136482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).