[(6R,21S,23S)-10-amino-6-[(2-aminopiperidin-1-ium-4-yl)methyl]-21,33-dihydroxy-4-oxo-31-oxa-13,14-dithia-3,9-diaza-11-azoniatetracyclo[24.7.1.13,6.027,32]pentatriacont-10-en-23-yl] acetate

C37H68N6O6S2+2 — CID 163134121

IUPAC[(6R,21S,23S)-10-amino-6-[(2-aminopiperidin-1-ium-4-yl)methyl]-21,33-dihydroxy-4-oxo-31-oxa-13,14-dithia-3,9-diaza-11-azoniatetracyclo[24.7.1.13,6.027,32]pentatriacont-10-en-23-yl] acetate
SMILESCC(=O)O[C@H]1CCC2CC(CN3C[C@](CC4CC[NH2+]C(N)C4)(CCNC(N)=[NH+]CSSCCCCCC[C@H](O)C1)CC3=O)C(O)C1OCCCC21
InChIInChI=1S/C37H66N6O6S2/c1-25(44)49-30-10-9-27-18-28(34(47)35-31(27)8-6-15-48-35)22-43-23-37(21-33(43)46,20-26-11-13-40-32(38)17-26)12-14-41-36(39)42-24-51-50-16-5-3-2-4-7-29(45)19-30/h26-32,34-35,40,45,47H,2-24,38H2,1H3,(H3,39,41,42)/p+2/t26?,27?,28?,29-,30-,31?,32?,34?,35?,37-/m0/s1
InChIKeySKINFZIOCLHYSQ-NDEHKFGOSA-P
MW757.12 g/mol
LogP0.79
Rot. Bonds3

About [(6R,21S,23S)-10-amino-6-[(2-aminopiperidin-1-ium-4-yl)methyl]-21,33-dihydroxy-4-oxo-31-oxa-13,14-dithia-3,9-diaza-11-azoniatetracyclo[24.7.1.13,6.027,32]pentatriacont-10-en-23-yl] acetate

[(6R,21S,23S)-10-amino-6-[(2-aminopiperidin-1-ium-4-yl)methyl]-21,33-dihydroxy-4-oxo-31-oxa-13,14-dithia-3,9-diaza-11-azoniatetracyclo[24.7.1.13,6.027,32]pentatriacont-10-en-23-yl] acetate (PubChem CID 163134121) has the molecular formula C37H68N6O6S2+2 and a molecular weight of 757.12 g/mol. Its IUPAC name is [(6R,21S,23S)-10-amino-6-[(2-aminopiperidin-1-ium-4-yl)methyl]-21,33-dihydroxy-4-oxo-31-oxa-13,14-dithia-3,9-diaza-11-azoniatetracyclo[24.7.1.13,6.027,32]pentatriacont-10-en-23-yl] acetate.

Molecular Properties

Compound Name[(6R,21S,23S)-10-amino-6-[(2-aminopiperidin-1-ium-4-yl)methyl]-21,33-dihydroxy-4-oxo-31-oxa-13,14-dithia-3,9-diaza-11-azoniatetracyclo[24.7.1.13,6.027,32]pentatriacont-10-en-23-yl] acetate
PubChem CID163134121
Molecular FormulaC37H68N6O6S2+2
Molecular Weight757.12 g/mol
Exact Mass756.46
IUPAC Name[(6R,21S,23S)-10-amino-6-[(2-aminopiperidin-1-ium-4-yl)methyl]-21,33-dihydroxy-4-oxo-31-oxa-13,14-dithia-3,9-diaza-11-azoniatetracyclo[24.7.1.13,6.027,32]pentatriacont-10-en-23-yl] acetate
SMILESCC(=O)O[C@H]1CCC2CC(CN3C[C@](CC4CC[NH2+]C(N)C4)(CCNC(N)=[NH+]CSSCCCCCC[C@H](O)C1)CC3=O)C(O)C1OCCCC21
InChIInChI=1S/C37H66N6O6S2/c1-25(44)49-30-10-9-27-18-28(34(47)35-31(27)8-6-15-48-35)22-43-23-37(21-33(43)46,20-26-11-13-40-32(38)17-26)12-14-41-36(39)42-24-51-50-16-5-3-2-4-7-29(45)19-30/h26-32,34-35,40,45,47H,2-24,38H2,1H3,(H3,39,41,42)/p+2/t26?,27?,28?,29-,30-,31?,32?,34?,35?,37-/m0/s1
InChIKeySKINFZIOCLHYSQ-NDEHKFGOSA-P
XLogP0.79
TPSA190.95 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500757.12
LogP ≤ 50.79
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(6R,21S,23S)-10-amino-6-[(2-aminopiperidin-1-ium-4-yl)methyl]-21,33-dihydroxy-4-oxo-31-oxa-13,14-dithia-3,9-diaza-11-azoniatetracyclo[24.7.1.13,6.027,32]pentatriacont-10-en-23-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(6R,21S,23S)-10-amino-6-[(2-aminopiperidin-1-ium-4-yl)methyl]-21,33-dihydroxy-4-oxo-31-oxa-13,14-dithia-3,9-diaza-11-azoniatetracyclo[24.7.1.13,6.027,32]pentatriacont-10-en-23-yl] acetate?
The IUPAC name of [(6R,21S,23S)-10-amino-6-[(2-aminopiperidin-1-ium-4-yl)methyl]-21,33-dihydroxy-4-oxo-31-oxa-13,14-dithia-3,9-diaza-11-azoniatetracyclo[24.7.1.13,6.027,32]pentatriacont-10-en-23-yl] acetate (CID 163134121) is [(6R,21S,23S)-10-amino-6-[(2-aminopiperidin-1-ium-4-yl)methyl]-21,33-dihydroxy-4-oxo-31-oxa-13,14-dithia-3,9-diaza-11-azoniatetracyclo[24.7.1.13,6.027,32]pentatriacont-10-en-23-yl] acetate.
What is the SMILES notation for [(6R,21S,23S)-10-amino-6-[(2-aminopiperidin-1-ium-4-yl)methyl]-21,33-dihydroxy-4-oxo-31-oxa-13,14-dithia-3,9-diaza-11-azoniatetracyclo[24.7.1.13,6.027,32]pentatriacont-10-en-23-yl] acetate?
The canonical SMILES for [(6R,21S,23S)-10-amino-6-[(2-aminopiperidin-1-ium-4-yl)methyl]-21,33-dihydroxy-4-oxo-31-oxa-13,14-dithia-3,9-diaza-11-azoniatetracyclo[24.7.1.13,6.027,32]pentatriacont-10-en-23-yl] acetate is CC(=O)O[C@H]1CCC2CC(CN3C[C@](CC4CC[NH2+]C(N)C4)(CCNC(N)=[NH+]CSSCCCCCC[C@H](O)C1)CC3=O)C(O)C1OCCCC21.
What is the InChIKey of [(6R,21S,23S)-10-amino-6-[(2-aminopiperidin-1-ium-4-yl)methyl]-21,33-dihydroxy-4-oxo-31-oxa-13,14-dithia-3,9-diaza-11-azoniatetracyclo[24.7.1.13,6.027,32]pentatriacont-10-en-23-yl] acetate?
The InChIKey is SKINFZIOCLHYSQ-NDEHKFGOSA-P. The full InChI is InChI=1S/C37H66N6O6S2/c1-25(44)49-30-10-9-27-18-28(34(47)35-31(27)8-6-15-48-35)22-43-23-37(21-33(43)46,20-26-11-13-40-32(38)17-26)12-14-41-36(39)42-24-51-50-16-5-3-2-4-7-29(45)19-30/h26-32,34-35,40,45,47H,2-24,38H2,1H3,(H3,39,41,42)/p+2/t26?,27?,28?,29-,30-,31?,32?,34?,35?,37-/m0/s1.
What are the key properties of [(6R,21S,23S)-10-amino-6-[(2-aminopiperidin-1-ium-4-yl)methyl]-21,33-dihydroxy-4-oxo-31-oxa-13,14-dithia-3,9-diaza-11-azoniatetracyclo[24.7.1.13,6.027,32]pentatriacont-10-en-23-yl] acetate?
[(6R,21S,23S)-10-amino-6-[(2-aminopiperidin-1-ium-4-yl)methyl]-21,33-dihydroxy-4-oxo-31-oxa-13,14-dithia-3,9-diaza-11-azoniatetracyclo[24.7.1.13,6.027,32]pentatriacont-10-en-23-yl] acetate has a molecular weight of 757.12 g/mol, XLogP of 0.79, 3 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R,21S,23S)-10-amino-6-[(2-aminopiperidin-1-ium-4-yl)methyl]-21,33-dihydroxy-4-oxo-31-oxa-13,14-dithia-3,9-diaza-11-azoniatetracyclo[24.7.1.13,6.027,32]pentatriacont-10-en-23-yl] acetate is sourced from PubChem (CID 163134121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).