2-[5-[3-[20-[(2-aminopiperidin-1-ium-4-yl)methyl]-4-cyclohexyl-7-hydroxy-8-methoxy-13,15-dioxo-18-tricyclo[14.5.0.05,10]henicos-2-ynyl]-2-hydroxyhexyl]pyrrol-3-ylium-3-yl]propyl-(2-hydroxypropyl)azanium

C50H83N4O6+3 — CID 163162642

IUPAC2-[5-[3-[20-[(2-aminopiperidin-1-ium-4-yl)methyl]-4-cyclohexyl-7-hydroxy-8-methoxy-13,15-dioxo-18-tricyclo[14.5.0.05,10]henicos-2-ynyl]-2-hydroxyhexyl]pyrrol-3-ylium-3-yl]propyl-(2-hydroxypropyl)azanium
SMILESCCCC(C(O)CC1=C[C+](C(C)C[NH2+]CC(C)O)C=N1)C1CC(CC2CC[NH2+]C(N)C2)CC2C#CC(C3CCCCC3)C3CC(O)C(OC)CC3CCC(=O)CC(=O)C2C1
InChIInChI=1S/C50H81N4O6/c1-5-9-43(46(57)25-40-22-39(30-54-40)31(2)28-52-29-32(3)55)38-20-34(18-33-16-17-53-50(51)21-33)19-36-13-15-42(35-10-7-6-8-11-35)44-27-48(59)49(60-4)24-37(44)12-14-41(56)26-47(58)45(36)23-38/h22,30-38,42-46,48-50,52-53,55,57,59H,5-12,14,16-21,23-29,51H2,1-4H3/q+1/p+2
InChIKeyIABGAZYMFGHOGC-UHFFFAOYSA-P
MW836.24 g/mol
LogP4.50
Rot. Bonds15

About 2-[5-[3-[20-[(2-aminopiperidin-1-ium-4-yl)methyl]-4-cyclohexyl-7-hydroxy-8-methoxy-13,15-dioxo-18-tricyclo[14.5.0.05,10]henicos-2-ynyl]-2-hydroxyhexyl]pyrrol-3-ylium-3-yl]propyl-(2-hydroxypropyl)azanium

2-[5-[3-[20-[(2-aminopiperidin-1-ium-4-yl)methyl]-4-cyclohexyl-7-hydroxy-8-methoxy-13,15-dioxo-18-tricyclo[14.5.0.05,10]henicos-2-ynyl]-2-hydroxyhexyl]pyrrol-3-ylium-3-yl]propyl-(2-hydroxypropyl)azanium (PubChem CID 163162642) has the molecular formula C50H83N4O6+3 and a molecular weight of 836.24 g/mol. Its IUPAC name is 2-[5-[3-[20-[(2-aminopiperidin-1-ium-4-yl)methyl]-4-cyclohexyl-7-hydroxy-8-methoxy-13,15-dioxo-18-tricyclo[14.5.0.05,10]henicos-2-ynyl]-2-hydroxyhexyl]pyrrol-3-ylium-3-yl]propyl-(2-hydroxypropyl)azanium.

Molecular Properties

Compound Name2-[5-[3-[20-[(2-aminopiperidin-1-ium-4-yl)methyl]-4-cyclohexyl-7-hydroxy-8-methoxy-13,15-dioxo-18-tricyclo[14.5.0.05,10]henicos-2-ynyl]-2-hydroxyhexyl]pyrrol-3-ylium-3-yl]propyl-(2-hydroxypropyl)azanium
PubChem CID163162642
Molecular FormulaC50H83N4O6+3
Molecular Weight836.24 g/mol
Exact Mass835.63
IUPAC Name2-[5-[3-[20-[(2-aminopiperidin-1-ium-4-yl)methyl]-4-cyclohexyl-7-hydroxy-8-methoxy-13,15-dioxo-18-tricyclo[14.5.0.05,10]henicos-2-ynyl]-2-hydroxyhexyl]pyrrol-3-ylium-3-yl]propyl-(2-hydroxypropyl)azanium
SMILESCCCC(C(O)CC1=C[C+](C(C)C[NH2+]CC(C)O)C=N1)C1CC(CC2CC[NH2+]C(N)C2)CC2C#CC(C3CCCCC3)C3CC(O)C(OC)CC3CCC(=O)CC(=O)C2C1
InChIInChI=1S/C50H81N4O6/c1-5-9-43(46(57)25-40-22-39(30-54-40)31(2)28-52-29-32(3)55)38-20-34(18-33-16-17-53-50(51)21-33)19-36-13-15-42(35-10-7-6-8-11-35)44-27-48(59)49(60-4)24-37(44)12-14-41(56)26-47(58)45(36)23-38/h22,30-38,42-46,48-50,52-53,55,57,59H,5-12,14,16-21,23-29,51H2,1-4H3/q+1/p+2
InChIKeyIABGAZYMFGHOGC-UHFFFAOYSA-P
XLogP4.50
TPSA175.66 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.24
LogP ≤ 54.50
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[5-[3-[20-[(2-aminopiperidin-1-ium-4-yl)methyl]-4-cyclohexyl-7-hydroxy-8-methoxy-13,15-dioxo-18-tricyclo[14.5.0.05,10]henicos-2-ynyl]-2-hydroxyhexyl]pyrrol-3-ylium-3-yl]propyl-(2-hydroxypropyl)azanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-[20-[(2-aminopiperidin-1-ium-4-yl)methyl]-4-cyclohexyl-7-hydroxy-8-methoxy-13,15-dioxo-18-tricyclo[14.5.0.05,10]henicos-2-ynyl]-2-hydroxyhexyl]pyrrol-3-ylium-3-yl]propyl-(2-hydroxypropyl)azanium?
The IUPAC name of 2-[5-[3-[20-[(2-aminopiperidin-1-ium-4-yl)methyl]-4-cyclohexyl-7-hydroxy-8-methoxy-13,15-dioxo-18-tricyclo[14.5.0.05,10]henicos-2-ynyl]-2-hydroxyhexyl]pyrrol-3-ylium-3-yl]propyl-(2-hydroxypropyl)azanium (CID 163162642) is 2-[5-[3-[20-[(2-aminopiperidin-1-ium-4-yl)methyl]-4-cyclohexyl-7-hydroxy-8-methoxy-13,15-dioxo-18-tricyclo[14.5.0.05,10]henicos-2-ynyl]-2-hydroxyhexyl]pyrrol-3-ylium-3-yl]propyl-(2-hydroxypropyl)azanium.
What is the SMILES notation for 2-[5-[3-[20-[(2-aminopiperidin-1-ium-4-yl)methyl]-4-cyclohexyl-7-hydroxy-8-methoxy-13,15-dioxo-18-tricyclo[14.5.0.05,10]henicos-2-ynyl]-2-hydroxyhexyl]pyrrol-3-ylium-3-yl]propyl-(2-hydroxypropyl)azanium?
The canonical SMILES for 2-[5-[3-[20-[(2-aminopiperidin-1-ium-4-yl)methyl]-4-cyclohexyl-7-hydroxy-8-methoxy-13,15-dioxo-18-tricyclo[14.5.0.05,10]henicos-2-ynyl]-2-hydroxyhexyl]pyrrol-3-ylium-3-yl]propyl-(2-hydroxypropyl)azanium is CCCC(C(O)CC1=C[C+](C(C)C[NH2+]CC(C)O)C=N1)C1CC(CC2CC[NH2+]C(N)C2)CC2C#CC(C3CCCCC3)C3CC(O)C(OC)CC3CCC(=O)CC(=O)C2C1.
What is the InChIKey of 2-[5-[3-[20-[(2-aminopiperidin-1-ium-4-yl)methyl]-4-cyclohexyl-7-hydroxy-8-methoxy-13,15-dioxo-18-tricyclo[14.5.0.05,10]henicos-2-ynyl]-2-hydroxyhexyl]pyrrol-3-ylium-3-yl]propyl-(2-hydroxypropyl)azanium?
The InChIKey is IABGAZYMFGHOGC-UHFFFAOYSA-P. The full InChI is InChI=1S/C50H81N4O6/c1-5-9-43(46(57)25-40-22-39(30-54-40)31(2)28-52-29-32(3)55)38-20-34(18-33-16-17-53-50(51)21-33)19-36-13-15-42(35-10-7-6-8-11-35)44-27-48(59)49(60-4)24-37(44)12-14-41(56)26-47(58)45(36)23-38/h22,30-38,42-46,48-50,52-53,55,57,59H,5-12,14,16-21,23-29,51H2,1-4H3/q+1/p+2.
What are the key properties of 2-[5-[3-[20-[(2-aminopiperidin-1-ium-4-yl)methyl]-4-cyclohexyl-7-hydroxy-8-methoxy-13,15-dioxo-18-tricyclo[14.5.0.05,10]henicos-2-ynyl]-2-hydroxyhexyl]pyrrol-3-ylium-3-yl]propyl-(2-hydroxypropyl)azanium?
2-[5-[3-[20-[(2-aminopiperidin-1-ium-4-yl)methyl]-4-cyclohexyl-7-hydroxy-8-methoxy-13,15-dioxo-18-tricyclo[14.5.0.05,10]henicos-2-ynyl]-2-hydroxyhexyl]pyrrol-3-ylium-3-yl]propyl-(2-hydroxypropyl)azanium has a molecular weight of 836.24 g/mol, XLogP of 4.50, 15 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-[20-[(2-aminopiperidin-1-ium-4-yl)methyl]-4-cyclohexyl-7-hydroxy-8-methoxy-13,15-dioxo-18-tricyclo[14.5.0.05,10]henicos-2-ynyl]-2-hydroxyhexyl]pyrrol-3-ylium-3-yl]propyl-(2-hydroxypropyl)azanium is sourced from PubChem (CID 163162642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).