[(6S,21S,23S)-10-amino-6-[(2-aminopiperidin-1-ium-4-yl)methyl]-28-cyclopentyloxy-21,29-dihydroxy-4-oxospiro[13,14-dithia-3,11-diaza-9-azoniatricyclo[24.3.1.13,6]hentriacont-9-ene-12,1'-cyclopentane]-23-yl] acetate

C43H78N6O6S2+2 — CID 163117961

IUPAC[(6S,21S,23S)-10-amino-6-[(2-aminopiperidin-1-ium-4-yl)methyl]-28-cyclopentyloxy-21,29-dihydroxy-4-oxospiro[13,14-dithia-3,11-diaza-9-azoniatricyclo[24.3.1.13,6]hentriacont-9-ene-12,1'-cyclopentane]-23-yl] acetate
SMILESCC(=O)O[C@H]1CCC2CC(CN3C[C@@](CC4CC[NH2+]C(N)C4)(CC/[NH+]=C(\N)NC4(CCCC4)SSCCCCCC[C@H](O)C1)CC3=O)C(O)C(OC1CCCC1)C2
InChIInChI=1S/C43H76N6O6S2/c1-30(50)54-36-14-13-31-22-33(40(53)37(23-31)55-35-11-5-6-12-35)28-49-29-42(27-39(49)52,26-32-15-19-46-38(44)24-32)18-20-47-41(45)48-43(16-7-8-17-43)57-56-21-9-3-2-4-10-34(51)25-36/h31-38,40,46,51,53H,2-29,44H2,1H3,(H3,45,47,48)/p+2/t31?,32?,33?,34-,36-,37?,38?,40?,42+/m0/s1
InChIKeyHHFPXSXFDCHOTO-ZYTPHBSBSA-P
MW839.27 g/mol
LogP3.02
Rot. Bonds5

About [(6S,21S,23S)-10-amino-6-[(2-aminopiperidin-1-ium-4-yl)methyl]-28-cyclopentyloxy-21,29-dihydroxy-4-oxospiro[13,14-dithia-3,11-diaza-9-azoniatricyclo[24.3.1.13,6]hentriacont-9-ene-12,1'-cyclopentane]-23-yl] acetate

[(6S,21S,23S)-10-amino-6-[(2-aminopiperidin-1-ium-4-yl)methyl]-28-cyclopentyloxy-21,29-dihydroxy-4-oxospiro[13,14-dithia-3,11-diaza-9-azoniatricyclo[24.3.1.13,6]hentriacont-9-ene-12,1'-cyclopentane]-23-yl] acetate (PubChem CID 163117961) has the molecular formula C43H78N6O6S2+2 and a molecular weight of 839.27 g/mol. Its IUPAC name is [(6S,21S,23S)-10-amino-6-[(2-aminopiperidin-1-ium-4-yl)methyl]-28-cyclopentyloxy-21,29-dihydroxy-4-oxospiro[13,14-dithia-3,11-diaza-9-azoniatricyclo[24.3.1.13,6]hentriacont-9-ene-12,1'-cyclopentane]-23-yl] acetate.

Molecular Properties

Compound Name[(6S,21S,23S)-10-amino-6-[(2-aminopiperidin-1-ium-4-yl)methyl]-28-cyclopentyloxy-21,29-dihydroxy-4-oxospiro[13,14-dithia-3,11-diaza-9-azoniatricyclo[24.3.1.13,6]hentriacont-9-ene-12,1'-cyclopentane]-23-yl] acetate
PubChem CID163117961
Molecular FormulaC43H78N6O6S2+2
Molecular Weight839.27 g/mol
Exact Mass838.54
IUPAC Name[(6S,21S,23S)-10-amino-6-[(2-aminopiperidin-1-ium-4-yl)methyl]-28-cyclopentyloxy-21,29-dihydroxy-4-oxospiro[13,14-dithia-3,11-diaza-9-azoniatricyclo[24.3.1.13,6]hentriacont-9-ene-12,1'-cyclopentane]-23-yl] acetate
SMILESCC(=O)O[C@H]1CCC2CC(CN3C[C@@](CC4CC[NH2+]C(N)C4)(CC/[NH+]=C(\N)NC4(CCCC4)SSCCCCCC[C@H](O)C1)CC3=O)C(O)C(OC1CCCC1)C2
InChIInChI=1S/C43H76N6O6S2/c1-30(50)54-36-14-13-31-22-33(40(53)37(23-31)55-35-11-5-6-12-35)28-49-29-42(27-39(49)52,26-32-15-19-46-38(44)24-32)18-20-47-41(45)48-43(16-7-8-17-43)57-56-21-9-3-2-4-10-34(51)25-36/h31-38,40,46,51,53H,2-29,44H2,1H3,(H3,45,47,48)/p+2/t31?,32?,33?,34-,36-,37?,38?,40?,42+/m0/s1
InChIKeyHHFPXSXFDCHOTO-ZYTPHBSBSA-P
XLogP3.02
TPSA190.95 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500839.27
LogP ≤ 53.02
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(6S,21S,23S)-10-amino-6-[(2-aminopiperidin-1-ium-4-yl)methyl]-28-cyclopentyloxy-21,29-dihydroxy-4-oxospiro[13,14-dithia-3,11-diaza-9-azoniatricyclo[24.3.1.13,6]hentriacont-9-ene-12,1'-cyclopentane]-23-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(6S,21S,23S)-10-amino-6-[(2-aminopiperidin-1-ium-4-yl)methyl]-28-cyclopentyloxy-21,29-dihydroxy-4-oxospiro[13,14-dithia-3,11-diaza-9-azoniatricyclo[24.3.1.13,6]hentriacont-9-ene-12,1'-cyclopentane]-23-yl] acetate?
The IUPAC name of [(6S,21S,23S)-10-amino-6-[(2-aminopiperidin-1-ium-4-yl)methyl]-28-cyclopentyloxy-21,29-dihydroxy-4-oxospiro[13,14-dithia-3,11-diaza-9-azoniatricyclo[24.3.1.13,6]hentriacont-9-ene-12,1'-cyclopentane]-23-yl] acetate (CID 163117961) is [(6S,21S,23S)-10-amino-6-[(2-aminopiperidin-1-ium-4-yl)methyl]-28-cyclopentyloxy-21,29-dihydroxy-4-oxospiro[13,14-dithia-3,11-diaza-9-azoniatricyclo[24.3.1.13,6]hentriacont-9-ene-12,1'-cyclopentane]-23-yl] acetate.
What is the SMILES notation for [(6S,21S,23S)-10-amino-6-[(2-aminopiperidin-1-ium-4-yl)methyl]-28-cyclopentyloxy-21,29-dihydroxy-4-oxospiro[13,14-dithia-3,11-diaza-9-azoniatricyclo[24.3.1.13,6]hentriacont-9-ene-12,1'-cyclopentane]-23-yl] acetate?
The canonical SMILES for [(6S,21S,23S)-10-amino-6-[(2-aminopiperidin-1-ium-4-yl)methyl]-28-cyclopentyloxy-21,29-dihydroxy-4-oxospiro[13,14-dithia-3,11-diaza-9-azoniatricyclo[24.3.1.13,6]hentriacont-9-ene-12,1'-cyclopentane]-23-yl] acetate is CC(=O)O[C@H]1CCC2CC(CN3C[C@@](CC4CC[NH2+]C(N)C4)(CC/[NH+]=C(\N)NC4(CCCC4)SSCCCCCC[C@H](O)C1)CC3=O)C(O)C(OC1CCCC1)C2.
What is the InChIKey of [(6S,21S,23S)-10-amino-6-[(2-aminopiperidin-1-ium-4-yl)methyl]-28-cyclopentyloxy-21,29-dihydroxy-4-oxospiro[13,14-dithia-3,11-diaza-9-azoniatricyclo[24.3.1.13,6]hentriacont-9-ene-12,1'-cyclopentane]-23-yl] acetate?
The InChIKey is HHFPXSXFDCHOTO-ZYTPHBSBSA-P. The full InChI is InChI=1S/C43H76N6O6S2/c1-30(50)54-36-14-13-31-22-33(40(53)37(23-31)55-35-11-5-6-12-35)28-49-29-42(27-39(49)52,26-32-15-19-46-38(44)24-32)18-20-47-41(45)48-43(16-7-8-17-43)57-56-21-9-3-2-4-10-34(51)25-36/h31-38,40,46,51,53H,2-29,44H2,1H3,(H3,45,47,48)/p+2/t31?,32?,33?,34-,36-,37?,38?,40?,42+/m0/s1.
What are the key properties of [(6S,21S,23S)-10-amino-6-[(2-aminopiperidin-1-ium-4-yl)methyl]-28-cyclopentyloxy-21,29-dihydroxy-4-oxospiro[13,14-dithia-3,11-diaza-9-azoniatricyclo[24.3.1.13,6]hentriacont-9-ene-12,1'-cyclopentane]-23-yl] acetate?
[(6S,21S,23S)-10-amino-6-[(2-aminopiperidin-1-ium-4-yl)methyl]-28-cyclopentyloxy-21,29-dihydroxy-4-oxospiro[13,14-dithia-3,11-diaza-9-azoniatricyclo[24.3.1.13,6]hentriacont-9-ene-12,1'-cyclopentane]-23-yl] acetate has a molecular weight of 839.27 g/mol, XLogP of 3.02, 5 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S,21S,23S)-10-amino-6-[(2-aminopiperidin-1-ium-4-yl)methyl]-28-cyclopentyloxy-21,29-dihydroxy-4-oxospiro[13,14-dithia-3,11-diaza-9-azoniatricyclo[24.3.1.13,6]hentriacont-9-ene-12,1'-cyclopentane]-23-yl] acetate is sourced from PubChem (CID 163117961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).