(17E)-5,8,10,13-tetramethyl-15-(1-methylsulfanylazetidin-3-yl)oxy-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaene

C26H32N8O2S — CID 170618156

IUPAC(17E)-5,8,10,13-tetramethyl-15-(1-methylsulfanylazetidin-3-yl)oxy-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaene
SMILESCSN1CC(Oc2nn(C)c3c2/C=C/c2[nH]nc4ccc(cc24)-c2cnn(C)c2OC(C)CN(C)C3)C1
InChIInChI=1S/C26H32N8O2S/c1-16-12-31(2)15-24-19(25(30-32(24)3)36-18-13-34(14-18)37-5)7-9-23-20-10-17(6-8-22(20)28-29-23)21-11-27-33(4)26(21)35-16/h6-11,16,18H,12-15H2,1-5H3,(H,28,29)/b9-7+
InChIKeyXRAJQEXUJMKVAC-VQHVLOKHSA-N
MW520.66 g/mol
LogP3.42
Rot. Bonds3

About (17E)-5,8,10,13-tetramethyl-15-(1-methylsulfanylazetidin-3-yl)oxy-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaene

(17E)-5,8,10,13-tetramethyl-15-(1-methylsulfanylazetidin-3-yl)oxy-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaene (PubChem CID 170618156) has the molecular formula C26H32N8O2S and a molecular weight of 520.66 g/mol. Its IUPAC name is (17E)-5,8,10,13-tetramethyl-15-(1-methylsulfanylazetidin-3-yl)oxy-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaene.

Molecular Properties

Compound Name(17E)-5,8,10,13-tetramethyl-15-(1-methylsulfanylazetidin-3-yl)oxy-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaene
PubChem CID170618156
Molecular FormulaC26H32N8O2S
Molecular Weight520.66 g/mol
Exact Mass520.24
IUPAC Name(17E)-5,8,10,13-tetramethyl-15-(1-methylsulfanylazetidin-3-yl)oxy-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaene
SMILESCSN1CC(Oc2nn(C)c3c2/C=C/c2[nH]nc4ccc(cc24)-c2cnn(C)c2OC(C)CN(C)C3)C1
InChIInChI=1S/C26H32N8O2S/c1-16-12-31(2)15-24-19(25(30-32(24)3)36-18-13-34(14-18)37-5)7-9-23-20-10-17(6-8-22(20)28-29-23)21-11-27-33(4)26(21)35-16/h6-11,16,18H,12-15H2,1-5H3,(H,28,29)/b9-7+
InChIKeyXRAJQEXUJMKVAC-VQHVLOKHSA-N
XLogP3.42
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.66
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (17E)-5,8,10,13-tetramethyl-15-(1-methylsulfanylazetidin-3-yl)oxy-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaene with MolForge

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Related Compounds

2-[(17E)-5,8,10-trimethyl-15-(1-methylsulfanylazetidin-3-yl)oxy-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaen-13-yl]ethyl hypofluorite
CID 170618345
(8S,17E)-5,8,10,15-tetramethyl-7-oxa-14-thia-4,5,10,13,20,21-hexazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12,15,17,19(26),21,23-nonaene
CID 178184967
(17E)-5,8,10,15-tetramethyl-14-(2-pyrrolidin-1-ylethyl)-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12,15,17,19(26),21,23-nonaene
CID 170617864
(8S,17E)-5,8,10,15-tetramethyl-14-(2-morpholin-4-ylethyl)-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12,15,17,19(26),21,23-nonaene
CID 170617669
2-methyl-4-[(8S,17E)-5,8,10,15-tetramethyl-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12,15,17,19(26),21,23-nonaen-14-yl]butan-2-ol
CID 170447212
(8S,18E)-15-ethoxy-5,8,10-trimethyl-7-oxa-4,5,10,16,21,22-hexazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(26),2(6),3,12(17),13,15,18,20(27),22,24-decaene
CID 170448297
(8S,17E)-10-ethyl-5,8,14,15-tetramethyl-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12,15,17,19(26),21,23-nonaene
CID 170617884
(17E)-5,10-dimethyl-15-propan-2-yloxy-13-propyl-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaene-8-carbonitrile
CID 170617953
(8S,17E)-5,8,15-trimethyl-7,10,14-trioxa-4,5,13,20,21-pentazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12,15,17,19(26),21,23-nonaene
CID 170618112
2-[(8S,12S,20E)-18-ethoxy-5,10,13-trimethyl-7-oxa-4,5,10,13,16,17,23,24-octazahexacyclo[20.5.2.02,6.08,12.015,19.025,29]nonacosa-1(28),2(6),3,15(19),17,20,22(29),24,26-nonaen-16-yl]ethanol
CID 170450082
(17E)-5,8,10,13,15,21-hexamethyl-19-methylidene-7-oxa-4,5,10,13,14-pentazatetracyclo[18.3.1.02,6.012,16]tetracosa-1(24),2(6),3,12(16),14,17,20,22-octaene
CID 170618385
2-[(19E)-5,29-dimethyl-17-propan-2-yloxy-7-oxa-4,5,12,15,16,22,23-heptazahexacyclo[19.5.2.18,12.02,6.014,18.024,28]nonacosa-1(27),2(6),3,14(18),16,19,21(28),23,25-nonaen-15-yl]ethanol
CID 170617645

Frequently Asked Questions

What is the IUPAC name of (17E)-5,8,10,13-tetramethyl-15-(1-methylsulfanylazetidin-3-yl)oxy-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaene?
The IUPAC name of (17E)-5,8,10,13-tetramethyl-15-(1-methylsulfanylazetidin-3-yl)oxy-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaene (CID 170618156) is (17E)-5,8,10,13-tetramethyl-15-(1-methylsulfanylazetidin-3-yl)oxy-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaene.
What is the SMILES notation for (17E)-5,8,10,13-tetramethyl-15-(1-methylsulfanylazetidin-3-yl)oxy-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaene?
The canonical SMILES for (17E)-5,8,10,13-tetramethyl-15-(1-methylsulfanylazetidin-3-yl)oxy-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaene is CSN1CC(Oc2nn(C)c3c2/C=C/c2[nH]nc4ccc(cc24)-c2cnn(C)c2OC(C)CN(C)C3)C1.
What is the InChIKey of (17E)-5,8,10,13-tetramethyl-15-(1-methylsulfanylazetidin-3-yl)oxy-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaene?
The InChIKey is XRAJQEXUJMKVAC-VQHVLOKHSA-N. The full InChI is InChI=1S/C26H32N8O2S/c1-16-12-31(2)15-24-19(25(30-32(24)3)36-18-13-34(14-18)37-5)7-9-23-20-10-17(6-8-22(20)28-29-23)21-11-27-33(4)26(21)35-16/h6-11,16,18H,12-15H2,1-5H3,(H,28,29)/b9-7+.
What are the key properties of (17E)-5,8,10,13-tetramethyl-15-(1-methylsulfanylazetidin-3-yl)oxy-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaene?
(17E)-5,8,10,13-tetramethyl-15-(1-methylsulfanylazetidin-3-yl)oxy-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaene has a molecular weight of 520.66 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (17E)-5,8,10,13-tetramethyl-15-(1-methylsulfanylazetidin-3-yl)oxy-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaene is sourced from PubChem (CID 170618156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).