(5S)-5-ethyl-14-(furan-2-yl)-5-hydroxy-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione

C25H18N2O7 — CID 146275738

IUPAC(5S)-5-ethyl-14-(furan-2-yl)-5-hydroxy-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione
SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2-c1ccco1)OCO3
InChIInChI=1S/C25H18N2O7/c1-2-25(30)15-7-17-22-13(9-27(17)23(28)14(15)10-32-24(25)29)21(18-4-3-5-31-18)12-6-19-20(34-11-33-19)8-16(12)26-22/h3-8,30H,2,9-11H2,1H3/t25-/m0/s1
InChIKeyPONCCDCDXUIPIS-VWLOTQADSA-N
MW458.43 g/mol
LogP3.07
Rot. Bonds2

About (5S)-5-ethyl-14-(furan-2-yl)-5-hydroxy-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione

(5S)-5-ethyl-14-(furan-2-yl)-5-hydroxy-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione (PubChem CID 146275738) has the molecular formula C25H18N2O7 and a molecular weight of 458.43 g/mol. Its IUPAC name is (5S)-5-ethyl-14-(furan-2-yl)-5-hydroxy-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione.

Molecular Properties

Compound Name(5S)-5-ethyl-14-(furan-2-yl)-5-hydroxy-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione
PubChem CID146275738
Molecular FormulaC25H18N2O7
Molecular Weight458.43 g/mol
Exact Mass458.11
IUPAC Name(5S)-5-ethyl-14-(furan-2-yl)-5-hydroxy-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione
SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2-c1ccco1)OCO3
InChIInChI=1S/C25H18N2O7/c1-2-25(30)15-7-17-22-13(9-27(17)23(28)14(15)10-32-24(25)29)21(18-4-3-5-31-18)12-6-19-20(34-11-33-19)8-16(12)26-22/h3-8,30H,2,9-11H2,1H3/t25-/m0/s1
InChIKeyPONCCDCDXUIPIS-VWLOTQADSA-N
XLogP3.07
TPSA113.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.43
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (5S)-5-ethyl-14-(furan-2-yl)-5-hydroxy-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-ethyl-14-(furan-2-yl)-5-hydroxy-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione?
The IUPAC name of (5S)-5-ethyl-14-(furan-2-yl)-5-hydroxy-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione (CID 146275738) is (5S)-5-ethyl-14-(furan-2-yl)-5-hydroxy-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione.
What is the SMILES notation for (5S)-5-ethyl-14-(furan-2-yl)-5-hydroxy-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione?
The canonical SMILES for (5S)-5-ethyl-14-(furan-2-yl)-5-hydroxy-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2-c1ccco1)OCO3.
What is the InChIKey of (5S)-5-ethyl-14-(furan-2-yl)-5-hydroxy-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione?
The InChIKey is PONCCDCDXUIPIS-VWLOTQADSA-N. The full InChI is InChI=1S/C25H18N2O7/c1-2-25(30)15-7-17-22-13(9-27(17)23(28)14(15)10-32-24(25)29)21(18-4-3-5-31-18)12-6-19-20(34-11-33-19)8-16(12)26-22/h3-8,30H,2,9-11H2,1H3/t25-/m0/s1.
What are the key properties of (5S)-5-ethyl-14-(furan-2-yl)-5-hydroxy-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione?
(5S)-5-ethyl-14-(furan-2-yl)-5-hydroxy-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione has a molecular weight of 458.43 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-ethyl-14-(furan-2-yl)-5-hydroxy-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione is sourced from PubChem (CID 146275738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).