[10-amino-6-[(2-aminopiperidin-1-ium-4-yl)methyl]-21,37-dihydroxy-4-oxo-35-oxa-13,14-dithia-3,9-diaza-11-azoniapentacyclo[24.11.1.13,6.027,36.030,34]nonatriacont-10-en-23-yl] acetate

C41H74N6O6S2+2 — CID 163133793

IUPAC[10-amino-6-[(2-aminopiperidin-1-ium-4-yl)methyl]-21,37-dihydroxy-4-oxo-35-oxa-13,14-dithia-3,9-diaza-11-azoniapentacyclo[24.11.1.13,6.027,36.030,34]nonatriacont-10-en-23-yl] acetate
SMILESCC(=O)OC1CCC2CC(CN3CC(CC4CC[NH2+]C(N)C4)(CCNC(N)=[NH+]CSSCCCCCCC(O)C1)CC3=O)C(O)C1OC3CCCC3CCC21
InChIInChI=1S/C41H72N6O6S2/c1-27(48)52-33-12-10-30-20-31(38(51)39-34(30)13-11-29-7-6-9-35(29)53-39)24-47-25-41(23-37(47)50,22-28-14-16-44-36(42)19-28)15-17-45-40(43)46-26-55-54-18-5-3-2-4-8-32(49)21-33/h28-36,38-39,44,49,51H,2-26,42H2,1H3,(H3,43,45,46)/p+2
InChIKeyNIOFNIBJFFDLAR-UHFFFAOYSA-P
MW811.21 g/mol
LogP1.96
Rot. Bonds3

About [10-amino-6-[(2-aminopiperidin-1-ium-4-yl)methyl]-21,37-dihydroxy-4-oxo-35-oxa-13,14-dithia-3,9-diaza-11-azoniapentacyclo[24.11.1.13,6.027,36.030,34]nonatriacont-10-en-23-yl] acetate

[10-amino-6-[(2-aminopiperidin-1-ium-4-yl)methyl]-21,37-dihydroxy-4-oxo-35-oxa-13,14-dithia-3,9-diaza-11-azoniapentacyclo[24.11.1.13,6.027,36.030,34]nonatriacont-10-en-23-yl] acetate (PubChem CID 163133793) has the molecular formula C41H74N6O6S2+2 and a molecular weight of 811.21 g/mol. Its IUPAC name is [10-amino-6-[(2-aminopiperidin-1-ium-4-yl)methyl]-21,37-dihydroxy-4-oxo-35-oxa-13,14-dithia-3,9-diaza-11-azoniapentacyclo[24.11.1.13,6.027,36.030,34]nonatriacont-10-en-23-yl] acetate.

Molecular Properties

Compound Name[10-amino-6-[(2-aminopiperidin-1-ium-4-yl)methyl]-21,37-dihydroxy-4-oxo-35-oxa-13,14-dithia-3,9-diaza-11-azoniapentacyclo[24.11.1.13,6.027,36.030,34]nonatriacont-10-en-23-yl] acetate
PubChem CID163133793
Molecular FormulaC41H74N6O6S2+2
Molecular Weight811.21 g/mol
Exact Mass810.51
IUPAC Name[10-amino-6-[(2-aminopiperidin-1-ium-4-yl)methyl]-21,37-dihydroxy-4-oxo-35-oxa-13,14-dithia-3,9-diaza-11-azoniapentacyclo[24.11.1.13,6.027,36.030,34]nonatriacont-10-en-23-yl] acetate
SMILESCC(=O)OC1CCC2CC(CN3CC(CC4CC[NH2+]C(N)C4)(CCNC(N)=[NH+]CSSCCCCCCC(O)C1)CC3=O)C(O)C1OC3CCCC3CCC21
InChIInChI=1S/C41H72N6O6S2/c1-27(48)52-33-12-10-30-20-31(38(51)39-34(30)13-11-29-7-6-9-35(29)53-39)24-47-25-41(23-37(47)50,22-28-14-16-44-36(42)19-28)15-17-45-40(43)46-26-55-54-18-5-3-2-4-8-32(49)21-33/h28-36,38-39,44,49,51H,2-26,42H2,1H3,(H3,43,45,46)/p+2
InChIKeyNIOFNIBJFFDLAR-UHFFFAOYSA-P
XLogP1.96
TPSA190.95 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500811.21
LogP ≤ 51.96
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]-21,37-dihydroxy-4-oxo-35-oxa-13,14-dithia-3,9-diaza-11-azoniapentacyclo[24.11.1.13,6.027,36.030,34]nonatriacont-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]-21,37-dihydroxy-4-oxo-35-oxa-13,14-dithia-3,9-diaza-11-azoniapentacyclo[24.11.1.13,6.027,36.030,34]nonatriacont-10-en-23-yl] acetate?
The IUPAC name of [10-amino-6-[(2-aminopiperidin-1-ium-4-yl)methyl]-21,37-dihydroxy-4-oxo-35-oxa-13,14-dithia-3,9-diaza-11-azoniapentacyclo[24.11.1.13,6.027,36.030,34]nonatriacont-10-en-23-yl] acetate (CID 163133793) is [10-amino-6-[(2-aminopiperidin-1-ium-4-yl)methyl]-21,37-dihydroxy-4-oxo-35-oxa-13,14-dithia-3,9-diaza-11-azoniapentacyclo[24.11.1.13,6.027,36.030,34]nonatriacont-10-en-23-yl] acetate.
What is the SMILES notation for [10-amino-6-[(2-aminopiperidin-1-ium-4-yl)methyl]-21,37-dihydroxy-4-oxo-35-oxa-13,14-dithia-3,9-diaza-11-azoniapentacyclo[24.11.1.13,6.027,36.030,34]nonatriacont-10-en-23-yl] acetate?
The canonical SMILES for [10-amino-6-[(2-aminopiperidin-1-ium-4-yl)methyl]-21,37-dihydroxy-4-oxo-35-oxa-13,14-dithia-3,9-diaza-11-azoniapentacyclo[24.11.1.13,6.027,36.030,34]nonatriacont-10-en-23-yl] acetate is CC(=O)OC1CCC2CC(CN3CC(CC4CC[NH2+]C(N)C4)(CCNC(N)=[NH+]CSSCCCCCCC(O)C1)CC3=O)C(O)C1OC3CCCC3CCC21.
What is the InChIKey of [10-amino-6-[(2-aminopiperidin-1-ium-4-yl)methyl]-21,37-dihydroxy-4-oxo-35-oxa-13,14-dithia-3,9-diaza-11-azoniapentacyclo[24.11.1.13,6.027,36.030,34]nonatriacont-10-en-23-yl] acetate?
The InChIKey is NIOFNIBJFFDLAR-UHFFFAOYSA-P. The full InChI is InChI=1S/C41H72N6O6S2/c1-27(48)52-33-12-10-30-20-31(38(51)39-34(30)13-11-29-7-6-9-35(29)53-39)24-47-25-41(23-37(47)50,22-28-14-16-44-36(42)19-28)15-17-45-40(43)46-26-55-54-18-5-3-2-4-8-32(49)21-33/h28-36,38-39,44,49,51H,2-26,42H2,1H3,(H3,43,45,46)/p+2.
What are the key properties of [10-amino-6-[(2-aminopiperidin-1-ium-4-yl)methyl]-21,37-dihydroxy-4-oxo-35-oxa-13,14-dithia-3,9-diaza-11-azoniapentacyclo[24.11.1.13,6.027,36.030,34]nonatriacont-10-en-23-yl] acetate?
[10-amino-6-[(2-aminopiperidin-1-ium-4-yl)methyl]-21,37-dihydroxy-4-oxo-35-oxa-13,14-dithia-3,9-diaza-11-azoniapentacyclo[24.11.1.13,6.027,36.030,34]nonatriacont-10-en-23-yl] acetate has a molecular weight of 811.21 g/mol, XLogP of 1.96, 3 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]-21,37-dihydroxy-4-oxo-35-oxa-13,14-dithia-3,9-diaza-11-azoniapentacyclo[24.11.1.13,6.027,36.030,34]nonatriacont-10-en-23-yl] acetate is sourced from PubChem (CID 163133793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).