3-hydroxy-2-methoxy-9,9,16,16-tetramethyl-14-oxido-8-oxa-23,25-diaza-14-azoniaheptacyclo[17.5.2.01,17.03,15.04,13.07,12.019,23]hexacosa-4(13),5,7(12),10-tetraene-24,26-dione

C27H33N3O6 — CID 163167545

IUPAC3-hydroxy-2-methoxy-9,9,16,16-tetramethyl-14-oxido-8-oxa-23,25-diaza-14-azoniaheptacyclo[17.5.2.01,17.03,15.04,13.07,12.019,23]hexacosa-4(13),5,7(12),10-tetraene-24,26-dione
SMILESCOC1C23NC(=O)C4(CCCN4C2=O)CC3C(C)(C)C2[NH+]([O-])c3c(ccc4c3C=CC(C)(C)O4)C21O
InChIInChI=1S/C27H33N3O6/c1-23(2)11-9-14-16(36-23)8-7-15-18(14)30(34)19-24(3,4)17-13-25-10-6-12-29(25)22(32)26(17,28-21(25)31)20(35-5)27(15,19)33/h7-9,11,17,19-20,30,33H,6,10,12-13H2,1-5H3,(H,28,31)
InChIKeyUBCWKXQVMXDGIE-UHFFFAOYSA-N
MW495.58 g/mol
LogP0.76
Rot. Bonds1

About 3-hydroxy-2-methoxy-9,9,16,16-tetramethyl-14-oxido-8-oxa-23,25-diaza-14-azoniaheptacyclo[17.5.2.01,17.03,15.04,13.07,12.019,23]hexacosa-4(13),5,7(12),10-tetraene-24,26-dione

3-hydroxy-2-methoxy-9,9,16,16-tetramethyl-14-oxido-8-oxa-23,25-diaza-14-azoniaheptacyclo[17.5.2.01,17.03,15.04,13.07,12.019,23]hexacosa-4(13),5,7(12),10-tetraene-24,26-dione (PubChem CID 163167545) has the molecular formula C27H33N3O6 and a molecular weight of 495.58 g/mol. Its IUPAC name is 3-hydroxy-2-methoxy-9,9,16,16-tetramethyl-14-oxido-8-oxa-23,25-diaza-14-azoniaheptacyclo[17.5.2.01,17.03,15.04,13.07,12.019,23]hexacosa-4(13),5,7(12),10-tetraene-24,26-dione.

Molecular Properties

Compound Name3-hydroxy-2-methoxy-9,9,16,16-tetramethyl-14-oxido-8-oxa-23,25-diaza-14-azoniaheptacyclo[17.5.2.01,17.03,15.04,13.07,12.019,23]hexacosa-4(13),5,7(12),10-tetraene-24,26-dione
PubChem CID163167545
Molecular FormulaC27H33N3O6
Molecular Weight495.58 g/mol
Exact Mass495.24
IUPAC Name3-hydroxy-2-methoxy-9,9,16,16-tetramethyl-14-oxido-8-oxa-23,25-diaza-14-azoniaheptacyclo[17.5.2.01,17.03,15.04,13.07,12.019,23]hexacosa-4(13),5,7(12),10-tetraene-24,26-dione
SMILESCOC1C23NC(=O)C4(CCCN4C2=O)CC3C(C)(C)C2[NH+]([O-])c3c(ccc4c3C=CC(C)(C)O4)C21O
InChIInChI=1S/C27H33N3O6/c1-23(2)11-9-14-16(36-23)8-7-15-18(14)30(34)19-24(3,4)17-13-25-10-6-12-29(25)22(32)26(17,28-21(25)31)20(35-5)27(15,19)33/h7-9,11,17,19-20,30,33H,6,10,12-13H2,1-5H3,(H,28,31)
InChIKeyUBCWKXQVMXDGIE-UHFFFAOYSA-N
XLogP0.76
TPSA115.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-hydroxy-2-methoxy-9,9,16,16-tetramethyl-14-oxido-8-oxa-23,25-diaza-14-azoniaheptacyclo[17.5.2.01,17.03,15.04,13.07,12.019,23]hexacosa-4(13),5,7(12),10-tetraene-24,26-dione with MolForge

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Related Compounds

26-hydroxy-13,13,20,20,34,34,41,41-octamethyl-15,39-dioxido-21,33-dioxa-3,6,48,50-tetraza-15,39-diazoniapentadecacyclo[42.5.2.13,10.01,42.02,28.04,12.04,27.06,10.014,26.016,25.017,22.028,40.029,38.032,37.044,48]dopentaconta-16(25),17(22),18,23,29(38),30,32(37),35-octaene-5,49,51,52-tetrone
CID 163125610
(1R,2S,4S,10R,12R,26R,27R,28S,42S,44S)-26-hydroxy-13,13,20,20,34,34,41,41-octamethyl-15,39-dioxido-21,33-dioxa-3,6,48,50-tetraza-15,39-diazoniapentadecacyclo[42.5.2.13,10.01,42.02,28.04,12.04,27.06,10.014,26.016,25.017,22.028,40.029,38.032,37.044,48]dopentaconta-16(25),17(22),18,23,29(38),30,32(37),35-octaene-5,49,51,52-tetrone
CID 163125612
(1S,3R,17S,19R)-3-hydroxy-9,9,16,16-tetramethyl-14-oxido-8-oxa-23,25-diaza-14-azoniaheptacyclo[17.5.2.01,17.03,15.04,13.07,12.019,23]hexacosa-4(13),5,7(12),10-tetraene-24,26-dione
CID 163151457
(2S,10R,27S,44S)-13,13,20,20,34,34,41,41-octamethyl-39-oxido-21,33-dioxa-3,6,15,48,50-pentaza-39-azoniapentadecacyclo[42.5.2.13,10.01,42.02,28.04,12.04,27.06,10.014,26.016,25.017,22.028,40.029,38.032,37.044,48]dopentaconta-14(26),16(25),17(22),18,23,29(38),30,32(37),35-nonaene-5,49,51,52-tetrone
CID 163124152
(1S,3R,17S,19R)-3-hydroxy-9,9,16,16-tetramethyl-14-oxido-8-oxa-14,23,25-triazaheptacyclo[17.5.2.01,17.03,15.04,13.07,12.019,23]hexacosa-4(13),5,7(12),10-tetraene-24,26-dione
CID 163151458
(1R,2S,4R,10S,12S,26R,27R,28S,42S,44S)-15,26,39-trihydroxy-13,13,20,20,34,34,41,41-octamethyl-21,33-dioxa-3,6,15,39,48,50-hexazapentadecacyclo[42.5.2.13,10.01,42.02,28.04,12.04,27.06,10.014,26.016,25.017,22.028,40.029,38.032,37.044,48]dopentaconta-16(25),17(22),18,23,29(38),30,32(37),35-octaene-5,49,51,52-tetrone
CID 163121925
(1R,2S,17S)-2-methoxy-9,9,16,16-tetramethyl-8-oxa-14,23,25-triazaheptacyclo[17.5.2.01,17.03,15.04,13.07,12.019,23]hexacosa-3(15),4(13),5,7(12),10-pentaene-24,26-dione
CID 134959067
(1S,2R,17S,19R)-2-methoxy-9,9,16,16-tetramethyl-8-oxa-14,23,25-triazaheptacyclo[17.5.2.01,17.03,15.04,13.07,12.019,23]hexacosa-3(15),4(13),5,7(12),10-pentaene-24,26-dione
CID 170989815
(1R,2S,17S,19S)-2-methoxy-9,9,16,16-tetramethyl-8-oxa-14,23,25-triazaheptacyclo[17.5.2.01,17.03,15.04,13.07,12.019,23]hexacosa-3(15),4(13),5,7(12),10-pentaene-24,26-dione
CID 25180710
(1'S,3R,7'S,9'R)-7,7,10',10'-tetramethylspiro[1H-pyrano[2,3-g]indole-3,11'-3,13-diazatetracyclo[5.5.2.01,9.03,7]tetradecane]-2,2',14'-trione
CID 25163953
(1'S,3S,7'S,9'S)-7,7,10',10'-tetramethylspiro[1H-pyrano[2,3-g]indole-3,11'-3,13-diazatetracyclo[5.5.2.01,9.03,7]tetradecane]-2,2',14'-trione
CID 101471534
(1S,7R,9R,11R)-1'-hydroxy-7',7',10,10-tetramethylspiro[3,13-diazatetracyclo[5.5.2.01,9.03,7]tetradecane-11,3'-pyrano[2,3-g]indole]-2,2',14-trione
CID 162870703

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-methoxy-9,9,16,16-tetramethyl-14-oxido-8-oxa-23,25-diaza-14-azoniaheptacyclo[17.5.2.01,17.03,15.04,13.07,12.019,23]hexacosa-4(13),5,7(12),10-tetraene-24,26-dione?
The IUPAC name of 3-hydroxy-2-methoxy-9,9,16,16-tetramethyl-14-oxido-8-oxa-23,25-diaza-14-azoniaheptacyclo[17.5.2.01,17.03,15.04,13.07,12.019,23]hexacosa-4(13),5,7(12),10-tetraene-24,26-dione (CID 163167545) is 3-hydroxy-2-methoxy-9,9,16,16-tetramethyl-14-oxido-8-oxa-23,25-diaza-14-azoniaheptacyclo[17.5.2.01,17.03,15.04,13.07,12.019,23]hexacosa-4(13),5,7(12),10-tetraene-24,26-dione.
What is the SMILES notation for 3-hydroxy-2-methoxy-9,9,16,16-tetramethyl-14-oxido-8-oxa-23,25-diaza-14-azoniaheptacyclo[17.5.2.01,17.03,15.04,13.07,12.019,23]hexacosa-4(13),5,7(12),10-tetraene-24,26-dione?
The canonical SMILES for 3-hydroxy-2-methoxy-9,9,16,16-tetramethyl-14-oxido-8-oxa-23,25-diaza-14-azoniaheptacyclo[17.5.2.01,17.03,15.04,13.07,12.019,23]hexacosa-4(13),5,7(12),10-tetraene-24,26-dione is COC1C23NC(=O)C4(CCCN4C2=O)CC3C(C)(C)C2[NH+]([O-])c3c(ccc4c3C=CC(C)(C)O4)C21O.
What is the InChIKey of 3-hydroxy-2-methoxy-9,9,16,16-tetramethyl-14-oxido-8-oxa-23,25-diaza-14-azoniaheptacyclo[17.5.2.01,17.03,15.04,13.07,12.019,23]hexacosa-4(13),5,7(12),10-tetraene-24,26-dione?
The InChIKey is UBCWKXQVMXDGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O6/c1-23(2)11-9-14-16(36-23)8-7-15-18(14)30(34)19-24(3,4)17-13-25-10-6-12-29(25)22(32)26(17,28-21(25)31)20(35-5)27(15,19)33/h7-9,11,17,19-20,30,33H,6,10,12-13H2,1-5H3,(H,28,31).
What are the key properties of 3-hydroxy-2-methoxy-9,9,16,16-tetramethyl-14-oxido-8-oxa-23,25-diaza-14-azoniaheptacyclo[17.5.2.01,17.03,15.04,13.07,12.019,23]hexacosa-4(13),5,7(12),10-tetraene-24,26-dione?
3-hydroxy-2-methoxy-9,9,16,16-tetramethyl-14-oxido-8-oxa-23,25-diaza-14-azoniaheptacyclo[17.5.2.01,17.03,15.04,13.07,12.019,23]hexacosa-4(13),5,7(12),10-tetraene-24,26-dione has a molecular weight of 495.58 g/mol, XLogP of 0.76, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-methoxy-9,9,16,16-tetramethyl-14-oxido-8-oxa-23,25-diaza-14-azoniaheptacyclo[17.5.2.01,17.03,15.04,13.07,12.019,23]hexacosa-4(13),5,7(12),10-tetraene-24,26-dione is sourced from PubChem (CID 163167545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).