[6,8,20-trihydroxy-3,11-dimethyl-6-(3-methyl-6-phenylhexyl)-20-[2-(5-oxo-2H-furan-3-yl)ethyl]-14-pentyl-17,18-diazapentacyclo[9.7.1.13,7.07,19.012,16]icos-4-en-1-yl] acetate

C46H68N2O7 — CID 163080398

IUPAC[6,8,20-trihydroxy-3,11-dimethyl-6-(3-methyl-6-phenylhexyl)-20-[2-(5-oxo-2H-furan-3-yl)ethyl]-14-pentyl-17,18-diazapentacyclo[9.7.1.13,7.07,19.012,16]icos-4-en-1-yl] acetate
SMILESCCCCCC1CC2NNC3(OC(C)=O)CC4(C)C=CC(O)(CCC(C)CCCc5ccccc5)C5(C(O)CCC(C)(C2C1)C35)C4(O)CCC1=CC(=O)OC1
InChIInChI=1S/C46H68N2O7/c1-6-7-9-16-34-26-36-37(27-34)47-48-44(55-32(3)49)30-41(4)24-25-43(52,22-18-31(2)13-12-17-33-14-10-8-11-15-33)46(38(50)20-21-42(36,5)40(44)46)45(41,53)23-19-35-28-39(51)54-29-35/h8,10-11,14-15,24-25,28,31,34,36-38,40,47-48,50,52-53H,6-7,9,12-13,16-23,26-27,29-30H2,1-5H3
InChIKeyIAMCTADXXSXJHP-UHFFFAOYSA-N
MW761.06 g/mol
LogP7.24
Rot. Bonds15

About [6,8,20-trihydroxy-3,11-dimethyl-6-(3-methyl-6-phenylhexyl)-20-[2-(5-oxo-2H-furan-3-yl)ethyl]-14-pentyl-17,18-diazapentacyclo[9.7.1.13,7.07,19.012,16]icos-4-en-1-yl] acetate

[6,8,20-trihydroxy-3,11-dimethyl-6-(3-methyl-6-phenylhexyl)-20-[2-(5-oxo-2H-furan-3-yl)ethyl]-14-pentyl-17,18-diazapentacyclo[9.7.1.13,7.07,19.012,16]icos-4-en-1-yl] acetate (PubChem CID 163080398) has the molecular formula C46H68N2O7 and a molecular weight of 761.06 g/mol. Its IUPAC name is [6,8,20-trihydroxy-3,11-dimethyl-6-(3-methyl-6-phenylhexyl)-20-[2-(5-oxo-2H-furan-3-yl)ethyl]-14-pentyl-17,18-diazapentacyclo[9.7.1.13,7.07,19.012,16]icos-4-en-1-yl] acetate.

Molecular Properties

Compound Name[6,8,20-trihydroxy-3,11-dimethyl-6-(3-methyl-6-phenylhexyl)-20-[2-(5-oxo-2H-furan-3-yl)ethyl]-14-pentyl-17,18-diazapentacyclo[9.7.1.13,7.07,19.012,16]icos-4-en-1-yl] acetate
PubChem CID163080398
Molecular FormulaC46H68N2O7
Molecular Weight761.06 g/mol
Exact Mass760.50
IUPAC Name[6,8,20-trihydroxy-3,11-dimethyl-6-(3-methyl-6-phenylhexyl)-20-[2-(5-oxo-2H-furan-3-yl)ethyl]-14-pentyl-17,18-diazapentacyclo[9.7.1.13,7.07,19.012,16]icos-4-en-1-yl] acetate
SMILESCCCCCC1CC2NNC3(OC(C)=O)CC4(C)C=CC(O)(CCC(C)CCCc5ccccc5)C5(C(O)CCC(C)(C2C1)C35)C4(O)CCC1=CC(=O)OC1
InChIInChI=1S/C46H68N2O7/c1-6-7-9-16-34-26-36-37(27-34)47-48-44(55-32(3)49)30-41(4)24-25-43(52,22-18-31(2)13-12-17-33-14-10-8-11-15-33)46(38(50)20-21-42(36,5)40(44)46)45(41,53)23-19-35-28-39(51)54-29-35/h8,10-11,14-15,24-25,28,31,34,36-38,40,47-48,50,52-53H,6-7,9,12-13,16-23,26-27,29-30H2,1-5H3
InChIKeyIAMCTADXXSXJHP-UHFFFAOYSA-N
XLogP7.24
TPSA137.35 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.06
LogP ≤ 57.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [6,8,20-trihydroxy-3,11-dimethyl-6-(3-methyl-6-phenylhexyl)-20-[2-(5-oxo-2H-furan-3-yl)ethyl]-14-pentyl-17,18-diazapentacyclo[9.7.1.13,7.07,19.012,16]icos-4-en-1-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6,8,20-trihydroxy-3,11-dimethyl-6-(3-methyl-6-phenylhexyl)-20-[2-(5-oxo-2H-furan-3-yl)ethyl]-14-pentyl-17,18-diazapentacyclo[9.7.1.13,7.07,19.012,16]icos-4-en-1-yl] acetate?
The IUPAC name of [6,8,20-trihydroxy-3,11-dimethyl-6-(3-methyl-6-phenylhexyl)-20-[2-(5-oxo-2H-furan-3-yl)ethyl]-14-pentyl-17,18-diazapentacyclo[9.7.1.13,7.07,19.012,16]icos-4-en-1-yl] acetate (CID 163080398) is [6,8,20-trihydroxy-3,11-dimethyl-6-(3-methyl-6-phenylhexyl)-20-[2-(5-oxo-2H-furan-3-yl)ethyl]-14-pentyl-17,18-diazapentacyclo[9.7.1.13,7.07,19.012,16]icos-4-en-1-yl] acetate.
What is the SMILES notation for [6,8,20-trihydroxy-3,11-dimethyl-6-(3-methyl-6-phenylhexyl)-20-[2-(5-oxo-2H-furan-3-yl)ethyl]-14-pentyl-17,18-diazapentacyclo[9.7.1.13,7.07,19.012,16]icos-4-en-1-yl] acetate?
The canonical SMILES for [6,8,20-trihydroxy-3,11-dimethyl-6-(3-methyl-6-phenylhexyl)-20-[2-(5-oxo-2H-furan-3-yl)ethyl]-14-pentyl-17,18-diazapentacyclo[9.7.1.13,7.07,19.012,16]icos-4-en-1-yl] acetate is CCCCCC1CC2NNC3(OC(C)=O)CC4(C)C=CC(O)(CCC(C)CCCc5ccccc5)C5(C(O)CCC(C)(C2C1)C35)C4(O)CCC1=CC(=O)OC1.
What is the InChIKey of [6,8,20-trihydroxy-3,11-dimethyl-6-(3-methyl-6-phenylhexyl)-20-[2-(5-oxo-2H-furan-3-yl)ethyl]-14-pentyl-17,18-diazapentacyclo[9.7.1.13,7.07,19.012,16]icos-4-en-1-yl] acetate?
The InChIKey is IAMCTADXXSXJHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H68N2O7/c1-6-7-9-16-34-26-36-37(27-34)47-48-44(55-32(3)49)30-41(4)24-25-43(52,22-18-31(2)13-12-17-33-14-10-8-11-15-33)46(38(50)20-21-42(36,5)40(44)46)45(41,53)23-19-35-28-39(51)54-29-35/h8,10-11,14-15,24-25,28,31,34,36-38,40,47-48,50,52-53H,6-7,9,12-13,16-23,26-27,29-30H2,1-5H3.
What are the key properties of [6,8,20-trihydroxy-3,11-dimethyl-6-(3-methyl-6-phenylhexyl)-20-[2-(5-oxo-2H-furan-3-yl)ethyl]-14-pentyl-17,18-diazapentacyclo[9.7.1.13,7.07,19.012,16]icos-4-en-1-yl] acetate?
[6,8,20-trihydroxy-3,11-dimethyl-6-(3-methyl-6-phenylhexyl)-20-[2-(5-oxo-2H-furan-3-yl)ethyl]-14-pentyl-17,18-diazapentacyclo[9.7.1.13,7.07,19.012,16]icos-4-en-1-yl] acetate has a molecular weight of 761.06 g/mol, XLogP of 7.24, 15 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6,8,20-trihydroxy-3,11-dimethyl-6-(3-methyl-6-phenylhexyl)-20-[2-(5-oxo-2H-furan-3-yl)ethyl]-14-pentyl-17,18-diazapentacyclo[9.7.1.13,7.07,19.012,16]icos-4-en-1-yl] acetate is sourced from PubChem (CID 163080398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).