20-[(2-aminopiperidin-1-ium-4-yl)methyl]-4-cyclohexyl-7-hydroxy-18-[2-hydroxy-1-[4-(6-hydroxyhexan-2-yl)pyrrol-4-ylium-2-yl]hexan-3-yl]-8-methoxytricyclo[14.5.0.05,10]henicos-2-yne-13,15-dione

C50H81N3O6+2 — CID 163141917

IUPAC20-[(2-aminopiperidin-1-ium-4-yl)methyl]-4-cyclohexyl-7-hydroxy-18-[2-hydroxy-1-[4-(6-hydroxyhexan-2-yl)pyrrol-4-ylium-2-yl]hexan-3-yl]-8-methoxytricyclo[14.5.0.05,10]henicos-2-yne-13,15-dione
SMILESCCCC(C(O)CC1=C[C+](C(C)CCCCO)C=N1)C1CC(CC2CC[NH2+]C(N)C2)CC2C#CC(C3CCCCC3)C3CC(O)C(OC)CC3CCC(=O)CC(=O)C2C1
InChIInChI=1S/C50H80N3O6/c1-4-10-43(46(56)28-40-25-39(31-53-40)32(2)11-8-9-20-54)38-23-34(21-33-18-19-52-50(51)24-33)22-36-15-17-42(35-12-6-5-7-13-35)44-30-48(58)49(59-3)27-37(44)14-16-41(55)29-47(57)45(36)26-38/h25,31-38,42-46,48-50,52,54,56,58H,4-14,16,18-24,26-30,51H2,1-3H3/q+1/p+1
InChIKeyCUDFIKBSZVHWPZ-UHFFFAOYSA-O
MW820.21 g/mol
LogP6.72
Rot. Bonds15

About 20-[(2-aminopiperidin-1-ium-4-yl)methyl]-4-cyclohexyl-7-hydroxy-18-[2-hydroxy-1-[4-(6-hydroxyhexan-2-yl)pyrrol-4-ylium-2-yl]hexan-3-yl]-8-methoxytricyclo[14.5.0.05,10]henicos-2-yne-13,15-dione

20-[(2-aminopiperidin-1-ium-4-yl)methyl]-4-cyclohexyl-7-hydroxy-18-[2-hydroxy-1-[4-(6-hydroxyhexan-2-yl)pyrrol-4-ylium-2-yl]hexan-3-yl]-8-methoxytricyclo[14.5.0.05,10]henicos-2-yne-13,15-dione (PubChem CID 163141917) has the molecular formula C50H81N3O6+2 and a molecular weight of 820.21 g/mol. Its IUPAC name is 20-[(2-aminopiperidin-1-ium-4-yl)methyl]-4-cyclohexyl-7-hydroxy-18-[2-hydroxy-1-[4-(6-hydroxyhexan-2-yl)pyrrol-4-ylium-2-yl]hexan-3-yl]-8-methoxytricyclo[14.5.0.05,10]henicos-2-yne-13,15-dione.

Molecular Properties

Compound Name20-[(2-aminopiperidin-1-ium-4-yl)methyl]-4-cyclohexyl-7-hydroxy-18-[2-hydroxy-1-[4-(6-hydroxyhexan-2-yl)pyrrol-4-ylium-2-yl]hexan-3-yl]-8-methoxytricyclo[14.5.0.05,10]henicos-2-yne-13,15-dione
PubChem CID163141917
Molecular FormulaC50H81N3O6+2
Molecular Weight820.21 g/mol
Exact Mass819.61
IUPAC Name20-[(2-aminopiperidin-1-ium-4-yl)methyl]-4-cyclohexyl-7-hydroxy-18-[2-hydroxy-1-[4-(6-hydroxyhexan-2-yl)pyrrol-4-ylium-2-yl]hexan-3-yl]-8-methoxytricyclo[14.5.0.05,10]henicos-2-yne-13,15-dione
SMILESCCCC(C(O)CC1=C[C+](C(C)CCCCO)C=N1)C1CC(CC2CC[NH2+]C(N)C2)CC2C#CC(C3CCCCC3)C3CC(O)C(OC)CC3CCC(=O)CC(=O)C2C1
InChIInChI=1S/C50H80N3O6/c1-4-10-43(46(56)28-40-25-39(31-53-40)32(2)11-8-9-20-54)38-23-34(21-33-18-19-52-50(51)24-33)22-36-15-17-42(35-12-6-5-7-13-35)44-30-48(58)49(59-3)27-37(44)14-16-41(55)29-47(57)45(36)26-38/h25,31-38,42-46,48-50,52,54,56,58H,4-14,16,18-24,26-30,51H2,1-3H3/q+1/p+1
InChIKeyCUDFIKBSZVHWPZ-UHFFFAOYSA-O
XLogP6.72
TPSA159.05 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.21
LogP ≤ 56.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 20-[(2-aminopiperidin-1-ium-4-yl)methyl]-4-cyclohexyl-7-hydroxy-18-[2-hydroxy-1-[4-(6-hydroxyhexan-2-yl)pyrrol-4-ylium-2-yl]hexan-3-yl]-8-methoxytricyclo[14.5.0.05,10]henicos-2-yne-13,15-dione?
The IUPAC name of 20-[(2-aminopiperidin-1-ium-4-yl)methyl]-4-cyclohexyl-7-hydroxy-18-[2-hydroxy-1-[4-(6-hydroxyhexan-2-yl)pyrrol-4-ylium-2-yl]hexan-3-yl]-8-methoxytricyclo[14.5.0.05,10]henicos-2-yne-13,15-dione (CID 163141917) is 20-[(2-aminopiperidin-1-ium-4-yl)methyl]-4-cyclohexyl-7-hydroxy-18-[2-hydroxy-1-[4-(6-hydroxyhexan-2-yl)pyrrol-4-ylium-2-yl]hexan-3-yl]-8-methoxytricyclo[14.5.0.05,10]henicos-2-yne-13,15-dione.
What is the SMILES notation for 20-[(2-aminopiperidin-1-ium-4-yl)methyl]-4-cyclohexyl-7-hydroxy-18-[2-hydroxy-1-[4-(6-hydroxyhexan-2-yl)pyrrol-4-ylium-2-yl]hexan-3-yl]-8-methoxytricyclo[14.5.0.05,10]henicos-2-yne-13,15-dione?
The canonical SMILES for 20-[(2-aminopiperidin-1-ium-4-yl)methyl]-4-cyclohexyl-7-hydroxy-18-[2-hydroxy-1-[4-(6-hydroxyhexan-2-yl)pyrrol-4-ylium-2-yl]hexan-3-yl]-8-methoxytricyclo[14.5.0.05,10]henicos-2-yne-13,15-dione is CCCC(C(O)CC1=C[C+](C(C)CCCCO)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 20-[(2-aminopiperidin-1-ium-4-yl)methyl]-4-cyclohexyl-7-hydroxy-18-[2-hydroxy-1-[4-(6-hydroxyhexan-2-yl)pyrrol-4-ylium-2-yl]hexan-3-yl]-8-methoxytricyclo[14.5.0.05,10]henicos-2-yne-13,15-dione?
The InChIKey is CUDFIKBSZVHWPZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C50H80N3O6/c1-4-10-43(46(56)28-40-25-39(31-53-40)32(2)11-8-9-20-54)38-23-34(21-33-18-19-52-50(51)24-33)22-36-15-17-42(35-12-6-5-7-13-35)44-30-48(58)49(59-3)27-37(44)14-16-41(55)29-47(57)45(36)26-38/h25,31-38,42-46,48-50,52,54,56,58H,4-14,16,18-24,26-30,51H2,1-3H3/q+1/p+1.
What are the key properties of 20-[(2-aminopiperidin-1-ium-4-yl)methyl]-4-cyclohexyl-7-hydroxy-18-[2-hydroxy-1-[4-(6-hydroxyhexan-2-yl)pyrrol-4-ylium-2-yl]hexan-3-yl]-8-methoxytricyclo[14.5.0.05,10]henicos-2-yne-13,15-dione?
20-[(2-aminopiperidin-1-ium-4-yl)methyl]-4-cyclohexyl-7-hydroxy-18-[2-hydroxy-1-[4-(6-hydroxyhexan-2-yl)pyrrol-4-ylium-2-yl]hexan-3-yl]-8-methoxytricyclo[14.5.0.05,10]henicos-2-yne-13,15-dione has a molecular weight of 820.21 g/mol, XLogP of 6.72, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 20-[(2-aminopiperidin-1-ium-4-yl)methyl]-4-cyclohexyl-7-hydroxy-18-[2-hydroxy-1-[4-(6-hydroxyhexan-2-yl)pyrrol-4-ylium-2-yl]hexan-3-yl]-8-methoxytricyclo[14.5.0.05,10]henicos-2-yne-13,15-dione is sourced from PubChem (CID 163141917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).