23-methyl-11-[[12-(10-oxa-5,14,21,23-tetrazahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1(13),2,4(9),5,7,11,15,17,19,21-decaen-23-ylmethyl)-9-oxa-4,14,21,23-tetrazahexacyclo[11.10.0.02,10.03,8.014,22.015,20]tricosa-1(13),2(10),3(8),4,6,11,15,17,19,21-decaen-23-yl]methyl]-3-oxa-8,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4(9),5,7,11,15,17,19,21-decaene

C57H32N12O3 — CID 155082100

IUPAC23-methyl-11-[[12-(10-oxa-5,14,21,23-tetrazahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1(13),2,4(9),5,7,11,15,17,19,21-decaen-23-ylmethyl)-9-oxa-4,14,21,23-tetrazahexacyclo[11.10.0.02,10.03,8.014,22.015,20]tricosa-1(13),2(10),3(8),4,6,11,15,17,19,21-decaen-23-yl]methyl]-3-oxa-8,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4(9),5,7,11,15,17,19,21-decaene
SMILESCn1c2c3oc4cccnc4c3c(Cn3c4c5c(cc(Cn6c7cc8c(cc7n7c9ccccc9nc67)oc6cccnc68)c4n4c6ccccc6nc34)oc3cccnc35)cc2n2c3ccccc3nc12
InChIInChI=1S/C57H32N12O3/c1-64-52-40(68-36-15-6-2-11-32(36)61-55(64)68)23-29(46-49-43(72-54(46)52)19-10-21-59-49)27-66-53-47-45(71-42-18-9-22-60-50(42)47)24-30(51(53)69-37-16-7-4-13-34(37)63-57(66)69)28-65-38-25-31-44(70-41-17-8-20-58-48(31)41)26-39(38)67-35-14-5-3-12-33(35)62-56(65)67/h2-26H,27-28H2,1H3
InChIKeyNJCFJTGGIXMGPU-UHFFFAOYSA-N
MW932.96 g/mol
LogP12.47
Rot. Bonds4

About 23-methyl-11-[[12-(10-oxa-5,14,21,23-tetrazahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1(13),2,4(9),5,7,11,15,17,19,21-decaen-23-ylmethyl)-9-oxa-4,14,21,23-tetrazahexacyclo[11.10.0.02,10.03,8.014,22.015,20]tricosa-1(13),2(10),3(8),4,6,11,15,17,19,21-decaen-23-yl]methyl]-3-oxa-8,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4(9),5,7,11,15,17,19,21-decaene

23-methyl-11-[[12-(10-oxa-5,14,21,23-tetrazahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1(13),2,4(9),5,7,11,15,17,19,21-decaen-23-ylmethyl)-9-oxa-4,14,21,23-tetrazahexacyclo[11.10.0.02,10.03,8.014,22.015,20]tricosa-1(13),2(10),3(8),4,6,11,15,17,19,21-decaen-23-yl]methyl]-3-oxa-8,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4(9),5,7,11,15,17,19,21-decaene (PubChem CID 155082100) has the molecular formula C57H32N12O3 and a molecular weight of 932.96 g/mol. Its IUPAC name is 23-methyl-11-[[12-(10-oxa-5,14,21,23-tetrazahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1(13),2,4(9),5,7,11,15,17,19,21-decaen-23-ylmethyl)-9-oxa-4,14,21,23-tetrazahexacyclo[11.10.0.02,10.03,8.014,22.015,20]tricosa-1(13),2(10),3(8),4,6,11,15,17,19,21-decaen-23-yl]methyl]-3-oxa-8,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4(9),5,7,11,15,17,19,21-decaene.

Molecular Properties

Compound Name23-methyl-11-[[12-(10-oxa-5,14,21,23-tetrazahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1(13),2,4(9),5,7,11,15,17,19,21-decaen-23-ylmethyl)-9-oxa-4,14,21,23-tetrazahexacyclo[11.10.0.02,10.03,8.014,22.015,20]tricosa-1(13),2(10),3(8),4,6,11,15,17,19,21-decaen-23-yl]methyl]-3-oxa-8,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4(9),5,7,11,15,17,19,21-decaene
PubChem CID155082100
Molecular FormulaC57H32N12O3
Molecular Weight932.96 g/mol
Exact Mass932.27
IUPAC Name23-methyl-11-[[12-(10-oxa-5,14,21,23-tetrazahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1(13),2,4(9),5,7,11,15,17,19,21-decaen-23-ylmethyl)-9-oxa-4,14,21,23-tetrazahexacyclo[11.10.0.02,10.03,8.014,22.015,20]tricosa-1(13),2(10),3(8),4,6,11,15,17,19,21-decaen-23-yl]methyl]-3-oxa-8,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4(9),5,7,11,15,17,19,21-decaene
SMILESCn1c2c3oc4cccnc4c3c(Cn3c4c5c(cc(Cn6c7cc8c(cc7n7c9ccccc9nc67)oc6cccnc68)c4n4c6ccccc6nc34)oc3cccnc35)cc2n2c3ccccc3nc12
InChIInChI=1S/C57H32N12O3/c1-64-52-40(68-36-15-6-2-11-32(36)61-55(64)68)23-29(46-49-43(72-54(46)52)19-10-21-59-49)27-66-53-47-45(71-42-18-9-22-60-50(42)47)24-30(51(53)69-37-16-7-4-13-34(37)63-57(66)69)28-65-38-25-31-44(70-41-17-8-20-58-48(31)41)26-39(38)67-35-14-5-3-12-33(35)62-56(65)67/h2-26H,27-28H2,1H3
InChIKeyNJCFJTGGIXMGPU-UHFFFAOYSA-N
XLogP12.47
TPSA144.78 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds4
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500932.96
LogP ≤ 512.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Analyze 23-methyl-11-[[12-(10-oxa-5,14,21,23-tetrazahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1(13),2,4(9),5,7,11,15,17,19,21-decaen-23-ylmethyl)-9-oxa-4,14,21,23-tetrazahexacyclo[11.10.0.02,10.03,8.014,22.015,20]tricosa-1(13),2(10),3(8),4,6,11,15,17,19,21-decaen-23-yl]methyl]-3-oxa-8,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4(9),5,7,11,15,17,19,21-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 23-methyl-11-[[12-(10-oxa-5,14,21,23-tetrazahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1(13),2,4(9),5,7,11,15,17,19,21-decaen-23-ylmethyl)-9-oxa-4,14,21,23-tetrazahexacyclo[11.10.0.02,10.03,8.014,22.015,20]tricosa-1(13),2(10),3(8),4,6,11,15,17,19,21-decaen-23-yl]methyl]-3-oxa-8,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4(9),5,7,11,15,17,19,21-decaene?
The IUPAC name of 23-methyl-11-[[12-(10-oxa-5,14,21,23-tetrazahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1(13),2,4(9),5,7,11,15,17,19,21-decaen-23-ylmethyl)-9-oxa-4,14,21,23-tetrazahexacyclo[11.10.0.02,10.03,8.014,22.015,20]tricosa-1(13),2(10),3(8),4,6,11,15,17,19,21-decaen-23-yl]methyl]-3-oxa-8,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4(9),5,7,11,15,17,19,21-decaene (CID 155082100) is 23-methyl-11-[[12-(10-oxa-5,14,21,23-tetrazahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1(13),2,4(9),5,7,11,15,17,19,21-decaen-23-ylmethyl)-9-oxa-4,14,21,23-tetrazahexacyclo[11.10.0.02,10.03,8.014,22.015,20]tricosa-1(13),2(10),3(8),4,6,11,15,17,19,21-decaen-23-yl]methyl]-3-oxa-8,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4(9),5,7,11,15,17,19,21-decaene.
What is the SMILES notation for 23-methyl-11-[[12-(10-oxa-5,14,21,23-tetrazahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1(13),2,4(9),5,7,11,15,17,19,21-decaen-23-ylmethyl)-9-oxa-4,14,21,23-tetrazahexacyclo[11.10.0.02,10.03,8.014,22.015,20]tricosa-1(13),2(10),3(8),4,6,11,15,17,19,21-decaen-23-yl]methyl]-3-oxa-8,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4(9),5,7,11,15,17,19,21-decaene?
The canonical SMILES for 23-methyl-11-[[12-(10-oxa-5,14,21,23-tetrazahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1(13),2,4(9),5,7,11,15,17,19,21-decaen-23-ylmethyl)-9-oxa-4,14,21,23-tetrazahexacyclo[11.10.0.02,10.03,8.014,22.015,20]tricosa-1(13),2(10),3(8),4,6,11,15,17,19,21-decaen-23-yl]methyl]-3-oxa-8,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4(9),5,7,11,15,17,19,21-decaene is Cn1c2c3oc4cccnc4c3c(Cn3c4c5c(cc(Cn6c7cc8c(cc7n7c9ccccc9nc67)oc6cccnc68)c4n4c6ccccc6nc34)oc3cccnc35)cc2n2c3ccccc3nc12.
What is the InChIKey of 23-methyl-11-[[12-(10-oxa-5,14,21,23-tetrazahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1(13),2,4(9),5,7,11,15,17,19,21-decaen-23-ylmethyl)-9-oxa-4,14,21,23-tetrazahexacyclo[11.10.0.02,10.03,8.014,22.015,20]tricosa-1(13),2(10),3(8),4,6,11,15,17,19,21-decaen-23-yl]methyl]-3-oxa-8,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4(9),5,7,11,15,17,19,21-decaene?
The InChIKey is NJCFJTGGIXMGPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H32N12O3/c1-64-52-40(68-36-15-6-2-11-32(36)61-55(64)68)23-29(46-49-43(72-54(46)52)19-10-21-59-49)27-66-53-47-45(71-42-18-9-22-60-50(42)47)24-30(51(53)69-37-16-7-4-13-34(37)63-57(66)69)28-65-38-25-31-44(70-41-17-8-20-58-48(31)41)26-39(38)67-35-14-5-3-12-33(35)62-56(65)67/h2-26H,27-28H2,1H3.
What are the key properties of 23-methyl-11-[[12-(10-oxa-5,14,21,23-tetrazahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1(13),2,4(9),5,7,11,15,17,19,21-decaen-23-ylmethyl)-9-oxa-4,14,21,23-tetrazahexacyclo[11.10.0.02,10.03,8.014,22.015,20]tricosa-1(13),2(10),3(8),4,6,11,15,17,19,21-decaen-23-yl]methyl]-3-oxa-8,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4(9),5,7,11,15,17,19,21-decaene?
23-methyl-11-[[12-(10-oxa-5,14,21,23-tetrazahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1(13),2,4(9),5,7,11,15,17,19,21-decaen-23-ylmethyl)-9-oxa-4,14,21,23-tetrazahexacyclo[11.10.0.02,10.03,8.014,22.015,20]tricosa-1(13),2(10),3(8),4,6,11,15,17,19,21-decaen-23-yl]methyl]-3-oxa-8,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4(9),5,7,11,15,17,19,21-decaene has a molecular weight of 932.96 g/mol, XLogP of 12.47, 4 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 23-methyl-11-[[12-(10-oxa-5,14,21,23-tetrazahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1(13),2,4(9),5,7,11,15,17,19,21-decaen-23-ylmethyl)-9-oxa-4,14,21,23-tetrazahexacyclo[11.10.0.02,10.03,8.014,22.015,20]tricosa-1(13),2(10),3(8),4,6,11,15,17,19,21-decaen-23-yl]methyl]-3-oxa-8,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4(9),5,7,11,15,17,19,21-decaene is sourced from PubChem (CID 155082100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).