22,33-dimethoxy-28-methyl-2,5,7,20-tetraoxa-13,28-diazaoctacyclo[25.6.2.216,19.13,10.121,25.04,8.031,35.014,39]nonatriaconta-1(33),3(39),4(8),9,16(38),17,19(37),21,23,25(36),31,34-dodecaene

C36H36N2O6 — CID 14488277

IUPAC22,33-dimethoxy-28-methyl-2,5,7,20-tetraoxa-13,28-diazaoctacyclo[25.6.2.216,19.13,10.121,25.04,8.031,35.014,39]nonatriaconta-1(33),3(39),4(8),9,16(38),17,19(37),21,23,25(36),31,34-dodecaene
SMILESCOc1ccc2cc1Oc1ccc(cc1)CC1NCCc3cc4c(c(c31)Oc1cc3c(cc1OC)CCN(C)C3C2)OCO4
InChIInChI=1S/C36H36N2O6/c1-38-13-11-23-17-30(40-3)32-19-26(23)28(38)15-22-6-9-29(39-2)31(16-22)43-25-7-4-21(5-8-25)14-27-34-24(10-12-37-27)18-33-35(36(34)44-32)42-20-41-33/h4-9,16-19,27-28,37H,10-15,20H2,1-3H3
InChIKeyYDDGBJGRSLHCOE-UHFFFAOYSA-N
MW592.69 g/mol
LogP6.53
Rot. Bonds2

About 22,33-dimethoxy-28-methyl-2,5,7,20-tetraoxa-13,28-diazaoctacyclo[25.6.2.216,19.13,10.121,25.04,8.031,35.014,39]nonatriaconta-1(33),3(39),4(8),9,16(38),17,19(37),21,23,25(36),31,34-dodecaene

22,33-dimethoxy-28-methyl-2,5,7,20-tetraoxa-13,28-diazaoctacyclo[25.6.2.216,19.13,10.121,25.04,8.031,35.014,39]nonatriaconta-1(33),3(39),4(8),9,16(38),17,19(37),21,23,25(36),31,34-dodecaene (PubChem CID 14488277) has the molecular formula C36H36N2O6 and a molecular weight of 592.69 g/mol. Its IUPAC name is 22,33-dimethoxy-28-methyl-2,5,7,20-tetraoxa-13,28-diazaoctacyclo[25.6.2.216,19.13,10.121,25.04,8.031,35.014,39]nonatriaconta-1(33),3(39),4(8),9,16(38),17,19(37),21,23,25(36),31,34-dodecaene.

Molecular Properties

Compound Name22,33-dimethoxy-28-methyl-2,5,7,20-tetraoxa-13,28-diazaoctacyclo[25.6.2.216,19.13,10.121,25.04,8.031,35.014,39]nonatriaconta-1(33),3(39),4(8),9,16(38),17,19(37),21,23,25(36),31,34-dodecaene
PubChem CID14488277
Molecular FormulaC36H36N2O6
Molecular Weight592.69 g/mol
Exact Mass592.26
IUPAC Name22,33-dimethoxy-28-methyl-2,5,7,20-tetraoxa-13,28-diazaoctacyclo[25.6.2.216,19.13,10.121,25.04,8.031,35.014,39]nonatriaconta-1(33),3(39),4(8),9,16(38),17,19(37),21,23,25(36),31,34-dodecaene
SMILESCOc1ccc2cc1Oc1ccc(cc1)CC1NCCc3cc4c(c(c31)Oc1cc3c(cc1OC)CCN(C)C3C2)OCO4
InChIInChI=1S/C36H36N2O6/c1-38-13-11-23-17-30(40-3)32-19-26(23)28(38)15-22-6-9-29(39-2)31(16-22)43-25-7-4-21(5-8-25)14-27-34-24(10-12-37-27)18-33-35(36(34)44-32)42-20-41-33/h4-9,16-19,27-28,37H,10-15,20H2,1-3H3
InChIKeyYDDGBJGRSLHCOE-UHFFFAOYSA-N
XLogP6.53
TPSA70.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.69
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 22,33-dimethoxy-28-methyl-2,5,7,20-tetraoxa-13,28-diazaoctacyclo[25.6.2.216,19.13,10.121,25.04,8.031,35.014,39]nonatriaconta-1(33),3(39),4(8),9,16(38),17,19(37),21,23,25(36),31,34-dodecaene with MolForge

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Related Compounds

22,33-dimethoxy-13,28-dimethyl-13-oxido-2,5,7,20-tetraoxa-28-aza-13-azoniaoctacyclo[25.6.2.216,19.13,10.121,25.04,8.031,35.014,39]nonatriaconta-1(33),3(39),4(8),9,16(38),17,19(37),21,23,25(36),31,34-dodecaene
CID 78173149
9,19,20,21,25-pentamethoxy-15-methyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18(33),19,21,24,26,31-dodecaene;dihydrochloride
CID 127253157
(14S)-20,21,25-trimethoxy-9,15,30-trimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaene
CID 66804344
(8S,21S)-13,27-dimethoxy-7,22-dimethyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaene;(8S,21S)-13,27-dimethoxy-7-methyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaene;(8S,21S)-13,27-dimethoxy-22-methyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaene;7-hydroxy-13,27-dimethoxy-7,22-dimethyl-22-oxido-15,29,31-trioxa-7,22-diazoniaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaene
CID 158469096
(1R,14R)-9,21,26-trimethoxy-15,31-dimethyl-7,24-dioxa-15,31-diazaheptacyclo[23.6.2.23,6.18,12.014,19.018,23.028,32]hexatriaconta-3(36),4,6(35),8,10,12(34),18(23),19,21,25,27,32-dodecaen-22-ol
CID 3085090
9,10,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.118,22.027,31.016,34]hexatriaconta-3(36),4,6(35),8(34),9,11,18(33),19,21,24,26,31-dodecaene
CID 628519
(1S,14S)-9,15,20,21,25-pentamethoxy-30-methyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaene
CID 42613691
(14S)-9,20,21,25-tetramethoxy-15,15,30-trimethyl-7,23-dioxa-30-aza-15-azoniaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaene
CID 5319785
[(1S,14R)-9,20,21-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-25-yl]methanol
CID 118335032
2-[(27-methoxy-7,22-dimethyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaen-13-yl)oxy]-N,N-dimethylethanamine
CID 166830035
3-[[(8S,21S)-27-methoxy-7,22-dimethyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaen-13-yl]oxy]-N,N-dimethylpropan-1-amine
CID 166829943
(1R,14S)-20,21,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-9-ol;hydrochloride
CID 154828006

Frequently Asked Questions

What is the IUPAC name of 22,33-dimethoxy-28-methyl-2,5,7,20-tetraoxa-13,28-diazaoctacyclo[25.6.2.216,19.13,10.121,25.04,8.031,35.014,39]nonatriaconta-1(33),3(39),4(8),9,16(38),17,19(37),21,23,25(36),31,34-dodecaene?
The IUPAC name of 22,33-dimethoxy-28-methyl-2,5,7,20-tetraoxa-13,28-diazaoctacyclo[25.6.2.216,19.13,10.121,25.04,8.031,35.014,39]nonatriaconta-1(33),3(39),4(8),9,16(38),17,19(37),21,23,25(36),31,34-dodecaene (CID 14488277) is 22,33-dimethoxy-28-methyl-2,5,7,20-tetraoxa-13,28-diazaoctacyclo[25.6.2.216,19.13,10.121,25.04,8.031,35.014,39]nonatriaconta-1(33),3(39),4(8),9,16(38),17,19(37),21,23,25(36),31,34-dodecaene.
What is the SMILES notation for 22,33-dimethoxy-28-methyl-2,5,7,20-tetraoxa-13,28-diazaoctacyclo[25.6.2.216,19.13,10.121,25.04,8.031,35.014,39]nonatriaconta-1(33),3(39),4(8),9,16(38),17,19(37),21,23,25(36),31,34-dodecaene?
The canonical SMILES for 22,33-dimethoxy-28-methyl-2,5,7,20-tetraoxa-13,28-diazaoctacyclo[25.6.2.216,19.13,10.121,25.04,8.031,35.014,39]nonatriaconta-1(33),3(39),4(8),9,16(38),17,19(37),21,23,25(36),31,34-dodecaene is COc1ccc2cc1Oc1ccc(cc1)CC1NCCc3cc4c(c(c31)Oc1cc3c(cc1OC)CCN(C)C3C2)OCO4.
What is the InChIKey of 22,33-dimethoxy-28-methyl-2,5,7,20-tetraoxa-13,28-diazaoctacyclo[25.6.2.216,19.13,10.121,25.04,8.031,35.014,39]nonatriaconta-1(33),3(39),4(8),9,16(38),17,19(37),21,23,25(36),31,34-dodecaene?
The InChIKey is YDDGBJGRSLHCOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N2O6/c1-38-13-11-23-17-30(40-3)32-19-26(23)28(38)15-22-6-9-29(39-2)31(16-22)43-25-7-4-21(5-8-25)14-27-34-24(10-12-37-27)18-33-35(36(34)44-32)42-20-41-33/h4-9,16-19,27-28,37H,10-15,20H2,1-3H3.
What are the key properties of 22,33-dimethoxy-28-methyl-2,5,7,20-tetraoxa-13,28-diazaoctacyclo[25.6.2.216,19.13,10.121,25.04,8.031,35.014,39]nonatriaconta-1(33),3(39),4(8),9,16(38),17,19(37),21,23,25(36),31,34-dodecaene?
22,33-dimethoxy-28-methyl-2,5,7,20-tetraoxa-13,28-diazaoctacyclo[25.6.2.216,19.13,10.121,25.04,8.031,35.014,39]nonatriaconta-1(33),3(39),4(8),9,16(38),17,19(37),21,23,25(36),31,34-dodecaene has a molecular weight of 592.69 g/mol, XLogP of 6.53, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 22,33-dimethoxy-28-methyl-2,5,7,20-tetraoxa-13,28-diazaoctacyclo[25.6.2.216,19.13,10.121,25.04,8.031,35.014,39]nonatriaconta-1(33),3(39),4(8),9,16(38),17,19(37),21,23,25(36),31,34-dodecaene is sourced from PubChem (CID 14488277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).