(24Z,28E,32E)-6,11,18-trioxa-1,13,23,30,31,33-hexazahexacyclo[22.7.2.22,5.219,22.010,12.029,32]heptatriaconta-2(37),3,5(36),19(35),20,22(34),24,28,30,32-decaene

C28H32N6O3 — CID 144743062

IUPAC(24Z,28E,32E)-6,11,18-trioxa-1,13,23,30,31,33-hexazahexacyclo[22.7.2.22,5.219,22.010,12.029,32]heptatriaconta-2(37),3,5(36),19(35),20,22(34),24,28,30,32-decaene
SMILESC1=C2\N=c3/c(nnn3-c3ccc(cc3)OCCCC3OC3NCCCCOc3ccc(cc3)N2)=C\CC/1
InChIInChI=1S/C28H32N6O3/c1-2-8-26-30-20-9-13-22(14-10-20)35-18-4-3-17-29-28-25(37-28)7-5-19-36-23-15-11-21(12-16-23)34-27(31-26)24(6-1)32-33-34/h6,8-16,25,28-30H,1-5,7,17-19H2/b24-6+,26-8-,31-27+
InChIKeyRCOXSVDCGLMJHC-PRYARTPVSA-N
MW500.60 g/mol
LogP3.06
Rot. Bonds

About (24Z,28E,32E)-6,11,18-trioxa-1,13,23,30,31,33-hexazahexacyclo[22.7.2.22,5.219,22.010,12.029,32]heptatriaconta-2(37),3,5(36),19(35),20,22(34),24,28,30,32-decaene

(24Z,28E,32E)-6,11,18-trioxa-1,13,23,30,31,33-hexazahexacyclo[22.7.2.22,5.219,22.010,12.029,32]heptatriaconta-2(37),3,5(36),19(35),20,22(34),24,28,30,32-decaene (PubChem CID 144743062) has the molecular formula C28H32N6O3 and a molecular weight of 500.60 g/mol. Its IUPAC name is (24Z,28E,32E)-6,11,18-trioxa-1,13,23,30,31,33-hexazahexacyclo[22.7.2.22,5.219,22.010,12.029,32]heptatriaconta-2(37),3,5(36),19(35),20,22(34),24,28,30,32-decaene.

Molecular Properties

Compound Name(24Z,28E,32E)-6,11,18-trioxa-1,13,23,30,31,33-hexazahexacyclo[22.7.2.22,5.219,22.010,12.029,32]heptatriaconta-2(37),3,5(36),19(35),20,22(34),24,28,30,32-decaene
PubChem CID144743062
Molecular FormulaC28H32N6O3
Molecular Weight500.60 g/mol
Exact Mass500.25
IUPAC Name(24Z,28E,32E)-6,11,18-trioxa-1,13,23,30,31,33-hexazahexacyclo[22.7.2.22,5.219,22.010,12.029,32]heptatriaconta-2(37),3,5(36),19(35),20,22(34),24,28,30,32-decaene
SMILESC1=C2\N=c3/c(nnn3-c3ccc(cc3)OCCCC3OC3NCCCCOc3ccc(cc3)N2)=C\CC/1
InChIInChI=1S/C28H32N6O3/c1-2-8-26-30-20-9-13-22(14-10-20)35-18-4-3-17-29-28-25(37-28)7-5-19-36-23-15-11-21(12-16-23)34-27(31-26)24(6-1)32-33-34/h6,8-16,25,28-30H,1-5,7,17-19H2/b24-6+,26-8-,31-27+
InChIKeyRCOXSVDCGLMJHC-PRYARTPVSA-N
XLogP3.06
TPSA98.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.60
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (24Z,28E,32E)-6,11,18-trioxa-1,13,23,30,31,33-hexazahexacyclo[22.7.2.22,5.219,22.010,12.029,32]heptatriaconta-2(37),3,5(36),19(35),20,22(34),24,28,30,32-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (24Z,28E,32E)-6,11,18-trioxa-1,13,23,30,31,33-hexazahexacyclo[22.7.2.22,5.219,22.010,12.029,32]heptatriaconta-2(37),3,5(36),19(35),20,22(34),24,28,30,32-decaene?
The IUPAC name of (24Z,28E,32E)-6,11,18-trioxa-1,13,23,30,31,33-hexazahexacyclo[22.7.2.22,5.219,22.010,12.029,32]heptatriaconta-2(37),3,5(36),19(35),20,22(34),24,28,30,32-decaene (CID 144743062) is (24Z,28E,32E)-6,11,18-trioxa-1,13,23,30,31,33-hexazahexacyclo[22.7.2.22,5.219,22.010,12.029,32]heptatriaconta-2(37),3,5(36),19(35),20,22(34),24,28,30,32-decaene.
What is the SMILES notation for (24Z,28E,32E)-6,11,18-trioxa-1,13,23,30,31,33-hexazahexacyclo[22.7.2.22,5.219,22.010,12.029,32]heptatriaconta-2(37),3,5(36),19(35),20,22(34),24,28,30,32-decaene?
The canonical SMILES for (24Z,28E,32E)-6,11,18-trioxa-1,13,23,30,31,33-hexazahexacyclo[22.7.2.22,5.219,22.010,12.029,32]heptatriaconta-2(37),3,5(36),19(35),20,22(34),24,28,30,32-decaene is C1=C2\N=c3/c(nnn3-c3ccc(cc3)OCCCC3OC3NCCCCOc3ccc(cc3)N2)=C\CC/1.
What is the InChIKey of (24Z,28E,32E)-6,11,18-trioxa-1,13,23,30,31,33-hexazahexacyclo[22.7.2.22,5.219,22.010,12.029,32]heptatriaconta-2(37),3,5(36),19(35),20,22(34),24,28,30,32-decaene?
The InChIKey is RCOXSVDCGLMJHC-PRYARTPVSA-N. The full InChI is InChI=1S/C28H32N6O3/c1-2-8-26-30-20-9-13-22(14-10-20)35-18-4-3-17-29-28-25(37-28)7-5-19-36-23-15-11-21(12-16-23)34-27(31-26)24(6-1)32-33-34/h6,8-16,25,28-30H,1-5,7,17-19H2/b24-6+,26-8-,31-27+.
What are the key properties of (24Z,28E,32E)-6,11,18-trioxa-1,13,23,30,31,33-hexazahexacyclo[22.7.2.22,5.219,22.010,12.029,32]heptatriaconta-2(37),3,5(36),19(35),20,22(34),24,28,30,32-decaene?
(24Z,28E,32E)-6,11,18-trioxa-1,13,23,30,31,33-hexazahexacyclo[22.7.2.22,5.219,22.010,12.029,32]heptatriaconta-2(37),3,5(36),19(35),20,22(34),24,28,30,32-decaene has a molecular weight of 500.60 g/mol, XLogP of 3.06, 0 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (24Z,28E,32E)-6,11,18-trioxa-1,13,23,30,31,33-hexazahexacyclo[22.7.2.22,5.219,22.010,12.029,32]heptatriaconta-2(37),3,5(36),19(35),20,22(34),24,28,30,32-decaene is sourced from PubChem (CID 144743062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).