11-methyl-9,13,28-trioxa-1,4,5,6,16,17,18,23,24,25-decazapentacyclo[9.9.9.14,7.115,18.123,26]dotriaconta-5,7(32),15(31),16,24,26(30)-hexaene

C20H30N10O3 — CID 134975123

IUPAC11-methyl-9,13,28-trioxa-1,4,5,6,16,17,18,23,24,25-decazapentacyclo[9.9.9.14,7.115,18.123,26]dotriaconta-5,7(32),15(31),16,24,26(30)-hexaene
SMILESCC12COCc3cn(nn3)CCN(CCn3cc(nn3)COC1)CCn1cc(nn1)COC2
InChIInChI=1S/C20H30N10O3/c1-20-14-31-11-17-8-28(24-21-17)5-2-27(3-6-29-9-18(22-25-29)12-32-15-20)4-7-30-10-19(23-26-30)13-33-16-20/h8-10H,2-7,11-16H2,1H3
InChIKeyGXJKKGUFJRWTSC-UHFFFAOYSA-N
MW458.53 g/mol
LogP-0.25
Rot. Bonds

About 11-methyl-9,13,28-trioxa-1,4,5,6,16,17,18,23,24,25-decazapentacyclo[9.9.9.14,7.115,18.123,26]dotriaconta-5,7(32),15(31),16,24,26(30)-hexaene

11-methyl-9,13,28-trioxa-1,4,5,6,16,17,18,23,24,25-decazapentacyclo[9.9.9.14,7.115,18.123,26]dotriaconta-5,7(32),15(31),16,24,26(30)-hexaene (PubChem CID 134975123) has the molecular formula C20H30N10O3 and a molecular weight of 458.53 g/mol. Its IUPAC name is 11-methyl-9,13,28-trioxa-1,4,5,6,16,17,18,23,24,25-decazapentacyclo[9.9.9.14,7.115,18.123,26]dotriaconta-5,7(32),15(31),16,24,26(30)-hexaene.

Molecular Properties

Compound Name11-methyl-9,13,28-trioxa-1,4,5,6,16,17,18,23,24,25-decazapentacyclo[9.9.9.14,7.115,18.123,26]dotriaconta-5,7(32),15(31),16,24,26(30)-hexaene
PubChem CID134975123
Molecular FormulaC20H30N10O3
Molecular Weight458.53 g/mol
Exact Mass458.25
IUPAC Name11-methyl-9,13,28-trioxa-1,4,5,6,16,17,18,23,24,25-decazapentacyclo[9.9.9.14,7.115,18.123,26]dotriaconta-5,7(32),15(31),16,24,26(30)-hexaene
SMILESCC12COCc3cn(nn3)CCN(CCn3cc(nn3)COC1)CCn1cc(nn1)COC2
InChIInChI=1S/C20H30N10O3/c1-20-14-31-11-17-8-28(24-21-17)5-2-27(3-6-29-9-18(22-25-29)12-32-15-20)4-7-30-10-19(23-26-30)13-33-16-20/h8-10H,2-7,11-16H2,1H3
InChIKeyGXJKKGUFJRWTSC-UHFFFAOYSA-N
XLogP-0.25
TPSA123.06 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.53
LogP ≤ 5-0.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze 11-methyl-9,13,28-trioxa-1,4,5,6,16,17,18,23,24,25-decazapentacyclo[9.9.9.14,7.115,18.123,26]dotriaconta-5,7(32),15(31),16,24,26(30)-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-methyl-9,13,28-trioxa-1,4,5,6,16,17,18,23,24,25-decazapentacyclo[9.9.9.14,7.115,18.123,26]dotriaconta-5,7(32),15(31),16,24,26(30)-hexaene?
The IUPAC name of 11-methyl-9,13,28-trioxa-1,4,5,6,16,17,18,23,24,25-decazapentacyclo[9.9.9.14,7.115,18.123,26]dotriaconta-5,7(32),15(31),16,24,26(30)-hexaene (CID 134975123) is 11-methyl-9,13,28-trioxa-1,4,5,6,16,17,18,23,24,25-decazapentacyclo[9.9.9.14,7.115,18.123,26]dotriaconta-5,7(32),15(31),16,24,26(30)-hexaene.
What is the SMILES notation for 11-methyl-9,13,28-trioxa-1,4,5,6,16,17,18,23,24,25-decazapentacyclo[9.9.9.14,7.115,18.123,26]dotriaconta-5,7(32),15(31),16,24,26(30)-hexaene?
The canonical SMILES for 11-methyl-9,13,28-trioxa-1,4,5,6,16,17,18,23,24,25-decazapentacyclo[9.9.9.14,7.115,18.123,26]dotriaconta-5,7(32),15(31),16,24,26(30)-hexaene is CC12COCc3cn(nn3)CCN(CCn3cc(nn3)COC1)CCn1cc(nn1)COC2.
What is the InChIKey of 11-methyl-9,13,28-trioxa-1,4,5,6,16,17,18,23,24,25-decazapentacyclo[9.9.9.14,7.115,18.123,26]dotriaconta-5,7(32),15(31),16,24,26(30)-hexaene?
The InChIKey is GXJKKGUFJRWTSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N10O3/c1-20-14-31-11-17-8-28(24-21-17)5-2-27(3-6-29-9-18(22-25-29)12-32-15-20)4-7-30-10-19(23-26-30)13-33-16-20/h8-10H,2-7,11-16H2,1H3.
What are the key properties of 11-methyl-9,13,28-trioxa-1,4,5,6,16,17,18,23,24,25-decazapentacyclo[9.9.9.14,7.115,18.123,26]dotriaconta-5,7(32),15(31),16,24,26(30)-hexaene?
11-methyl-9,13,28-trioxa-1,4,5,6,16,17,18,23,24,25-decazapentacyclo[9.9.9.14,7.115,18.123,26]dotriaconta-5,7(32),15(31),16,24,26(30)-hexaene has a molecular weight of 458.53 g/mol, XLogP of -0.25, 0 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methyl-9,13,28-trioxa-1,4,5,6,16,17,18,23,24,25-decazapentacyclo[9.9.9.14,7.115,18.123,26]dotriaconta-5,7(32),15(31),16,24,26(30)-hexaene is sourced from PubChem (CID 134975123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).