(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

C27H31N3O4 — CID 134959067

IUPAC(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
SMILESCO[C@H]1c2c([nH]c3c4c(ccc23)OC(C)(C)C=C4)C(C)(C)[C@@H]2CC34CCCN3C(=O)[C@]12NC4=O
InChIInChI=1S/C27H31N3O4/c1-24(2)11-9-14-16(34-24)8-7-15-18-20(28-19(14)15)25(3,4)17-13-26-10-6-12-30(26)23(32)27(17,21(18)33-5)29-22(26)31/h7-9,11,17,21,28H,6,10,12-13H2,1-5H3,(H,29,31)/t17-,21-,26?,27+/m0/s1
InChIKeyRWPUAUNPEMCSNR-PDKKTMJISA-N
MW461.56 g/mol
LogP3.58
Rot. Bonds1

About (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

(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 (PubChem CID 134959067) has the molecular formula C27H31N3O4 and a molecular weight of 461.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID134959067
Molecular FormulaC27H31N3O4
Molecular Weight461.56 g/mol
Exact Mass461.23
IUPAC Name(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
SMILESCO[C@H]1c2c([nH]c3c4c(ccc23)OC(C)(C)C=C4)C(C)(C)[C@@H]2CC34CCCN3C(=O)[C@]12NC4=O
InChIInChI=1S/C27H31N3O4/c1-24(2)11-9-14-16(34-24)8-7-15-18-20(28-19(14)15)25(3,4)17-13-26-10-6-12-30(26)23(32)27(17,21(18)33-5)29-22(26)31/h7-9,11,17,21,28H,6,10,12-13H2,1-5H3,(H,29,31)/t17-,21-,26?,27+/m0/s1
InChIKeyRWPUAUNPEMCSNR-PDKKTMJISA-N
XLogP3.58
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(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
(17S)-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 71593894
(1S)-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 134961749
(1R,19S)-14-hydroxy-9,9,16,16-tetramethyl-2-(trideuteriomethoxy)-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 58247325
methanol;(1S,17R,19S)-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 139041025
(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,17S,19S)-9,9,16,16-tetramethyl-8-oxa-14,24,26-triazaheptacyclo[17.6.2.01,17.03,15.04,13.07,12.019,24]heptacosa-3(15),4(13),5,7(12),10-pentaen-27-one
CID 24766663
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
(1R,7S,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 98051072
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CO[C@H]1c2c([nH]c3c4c(ccc23)OC(C)(C)C=C4)C(C)(C)[C@@H]2CC34CCCN3C(=O)[C@]12NC4=O.
What is the InChIKey of (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?
The InChIKey is RWPUAUNPEMCSNR-PDKKTMJISA-N. The full InChI is InChI=1S/C27H31N3O4/c1-24(2)11-9-14-16(34-24)8-7-15-18-20(28-19(14)15)25(3,4)17-13-26-10-6-12-30(26)23(32)27(17,21(18)33-5)29-22(26)31/h7-9,11,17,21,28H,6,10,12-13H2,1-5H3,(H,29,31)/t17-,21-,26?,27+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 461.56 g/mol, XLogP of 3.58, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 134959067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).