(16S)-5-(2-hydroxyethyl)-3,8,13,16-tetramethyl-4,5,8,21-tetrazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2(6),3,10(15),11,13,17,20(24),21-nonaen-9-one;(16S)-5,8,13,16-tetramethyl-9-oxo-4,5,8,21-tetrazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2(6),3,10(15),11,13,17,20(24),21-nonaene-3-carbonitrile;(16R)-4,8,13,16-tetramethyl-4,5,8,21-tetrazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2,5,10(15),11,13,17,20(24),21-nonaene-3-carbonitrile;(15R)-4,7,12,15-tetramethyl-4,5,7,20-tetrazapentacyclo[14.5.2.02,6.09,14.019,23]tricosa-1(22),2,5,9(14),10,12,16,19(23),20-nonaene-3-carbonitrile;(16S)-4,13,16-trimethyl-9-oxa-4,5,21-triazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2,5,10(15),11,13,17,20(24),21-nonaene-3-carbonitrile;2-[(16S)-3,13,16-trimethyl-9-oxa-4,5,21-triazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2(6),3,10(15),11,13,17,20(24),21-nonaen-5-yl]ethanol

C149H148N26O6 — CID 158674291

IUPAC(16S)-5-(2-hydroxyethyl)-3,8,13,16-tetramethyl-4,5,8,21-tetrazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2(6),3,10(15),11,13,17,20(24),21-nonaen-9-one;(16S)-5,8,13,16-tetramethyl-9-oxo-4,5,8,21-tetrazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2(6),3,10(15),11,13,17,20(24),21-nonaene-3-carbonitrile;(16R)-4,8,13,16-tetramethyl-4,5,8,21-tetrazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2,5,10(15),11,13,17,20(24),21-nonaene-3-carbonitrile;(15R)-4,7,12,15-tetramethyl-4,5,7,20-tetrazapentacyclo[14.5.2.02,6.09,14.019,23]tricosa-1(22),2,5,9(14),10,12,16,19(23),20-nonaene-3-carbonitrile;(16S)-4,13,16-trimethyl-9-oxa-4,5,21-triazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2,5,10(15),11,13,17,20(24),21-nonaene-3-carbonitrile;2-[(16S)-3,13,16-trimethyl-9-oxa-4,5,21-triazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2(6),3,10(15),11,13,17,20(24),21-nonaen-5-yl]ethanol
SMILESCc1ccc2c(c1)[C@@H](C)C1=CCc3ncc(cc31)-c1c(C#N)nn(C)c1CN(C)C2=O.Cc1ccc2c(c1)[C@@H](C)C1=CCc3ncc(cc31)-c1c(C)nn(CCO)c1CCO2.Cc1ccc2c(c1)[C@@H](C)C1=CCc3ncc(cc31)-c1c(C)nn(CCO)c1CN(C)C2=O.Cc1ccc2c(c1)[C@@H](C)C1=CCc3ncc(cc31)-c1c(nn(C)c1C#N)CCO2.Cc1ccc2c(c1)[C@@H](C)C1=CCc3ncc(cc31)-c1c(nn(C)c1C#N)CN(C)C2.Cc1ccc2c(c1)[C@@H](C)C1=CCc3ncc(cc31)-c1c(nn(C)c1C#N)N(C)C2
InChIInChI=1S/C26H28N4O2.C25H23N5O.C25H25N5.C25H27N3O2.C24H23N5.C24H22N4O/c1-15-5-6-20-21(11-15)16(2)19-7-8-23-22(19)12-18(13-27-23)25-17(3)28-30(9-10-31)24(25)14-29(4)26(20)32;1-14-5-6-18-19(9-14)15(2)17-7-8-21-20(17)10-16(12-27-21)24-22(11-26)28-30(4)23(24)13-29(3)25(18)31;1-15-5-6-17-13-29(3)14-23-25(24(11-26)30(4)28-23)18-10-21-19(16(2)20(17)9-15)7-8-22(21)27-12-18;1-15-4-7-24-20(12-15)16(2)19-5-6-22-21(19)13-18(14-26-22)25-17(3)27-28(9-10-29)23(25)8-11-30-24;1-14-5-6-16-13-28(3)24-23(22(11-25)29(4)27-24)17-10-20-18(15(2)19(16)9-14)7-8-21(20)26-12-17;1-14-4-7-23-18(10-14)15(2)17-5-6-20-19(17)11-16(13-26-20)24-21(8-9-29-23)27-28(3)22(24)12-25/h5-7,11-13,16,31H,8-10,14H2,1-4H3;5-7,9-10,12,15H,8,13H2,1-4H3;5-7,9-10,12,16H,8,13-14H2,1-4H3;4-5,7,12-14,16,29H,6,8-11H2,1-3H3;5-7,9-10,12,15H,8,13H2,1-4H3;4-5,7,10-11,13,15H,6,8-9H2,1-3H3/t16-;15-;2*16-;2*15-/m000000/s1
InChIKeyIEIBQHDWKCQFBS-NSVTYHSDSA-N
MW2399.00 g/mol
LogP25.15
Rot. Bonds4

About (16S)-5-(2-hydroxyethyl)-3,8,13,16-tetramethyl-4,5,8,21-tetrazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2(6),3,10(15),11,13,17,20(24),21-nonaen-9-one;(16S)-5,8,13,16-tetramethyl-9-oxo-4,5,8,21-tetrazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2(6),3,10(15),11,13,17,20(24),21-nonaene-3-carbonitrile;(16R)-4,8,13,16-tetramethyl-4,5,8,21-tetrazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2,5,10(15),11,13,17,20(24),21-nonaene-3-carbonitrile;(15R)-4,7,12,15-tetramethyl-4,5,7,20-tetrazapentacyclo[14.5.2.02,6.09,14.019,23]tricosa-1(22),2,5,9(14),10,12,16,19(23),20-nonaene-3-carbonitrile;(16S)-4,13,16-trimethyl-9-oxa-4,5,21-triazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2,5,10(15),11,13,17,20(24),21-nonaene-3-carbonitrile;2-[(16S)-3,13,16-trimethyl-9-oxa-4,5,21-triazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2(6),3,10(15),11,13,17,20(24),21-nonaen-5-yl]ethanol

(16S)-5-(2-hydroxyethyl)-3,8,13,16-tetramethyl-4,5,8,21-tetrazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2(6),3,10(15),11,13,17,20(24),21-nonaen-9-one;(16S)-5,8,13,16-tetramethyl-9-oxo-4,5,8,21-tetrazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2(6),3,10(15),11,13,17,20(24),21-nonaene-3-carbonitrile;(16R)-4,8,13,16-tetramethyl-4,5,8,21-tetrazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2,5,10(15),11,13,17,20(24),21-nonaene-3-carbonitrile;(15R)-4,7,12,15-tetramethyl-4,5,7,20-tetrazapentacyclo[14.5.2.02,6.09,14.019,23]tricosa-1(22),2,5,9(14),10,12,16,19(23),20-nonaene-3-carbonitrile;(16S)-4,13,16-trimethyl-9-oxa-4,5,21-triazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2,5,10(15),11,13,17,20(24),21-nonaene-3-carbonitrile;2-[(16S)-3,13,16-trimethyl-9-oxa-4,5,21-triazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2(6),3,10(15),11,13,17,20(24),21-nonaen-5-yl]ethanol (PubChem CID 158674291) has the molecular formula C149H148N26O6 and a molecular weight of 2399.00 g/mol. Its IUPAC name is (16S)-5-(2-hydroxyethyl)-3,8,13,16-tetramethyl-4,5,8,21-tetrazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2(6),3,10(15),11,13,17,20(24),21-nonaen-9-one;(16S)-5,8,13,16-tetramethyl-9-oxo-4,5,8,21-tetrazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2(6),3,10(15),11,13,17,20(24),21-nonaene-3-carbonitrile;(16R)-4,8,13,16-tetramethyl-4,5,8,21-tetrazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2,5,10(15),11,13,17,20(24),21-nonaene-3-carbonitrile;(15R)-4,7,12,15-tetramethyl-4,5,7,20-tetrazapentacyclo[14.5.2.02,6.09,14.019,23]tricosa-1(22),2,5,9(14),10,12,16,19(23),20-nonaene-3-carbonitrile;(16S)-4,13,16-trimethyl-9-oxa-4,5,21-triazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2,5,10(15),11,13,17,20(24),21-nonaene-3-carbonitrile;2-[(16S)-3,13,16-trimethyl-9-oxa-4,5,21-triazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2(6),3,10(15),11,13,17,20(24),21-nonaen-5-yl]ethanol.

Molecular Properties

Compound Name(16S)-5-(2-hydroxyethyl)-3,8,13,16-tetramethyl-4,5,8,21-tetrazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2(6),3,10(15),11,13,17,20(24),21-nonaen-9-one;(16S)-5,8,13,16-tetramethyl-9-oxo-4,5,8,21-tetrazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2(6),3,10(15),11,13,17,20(24),21-nonaene-3-carbonitrile;(16R)-4,8,13,16-tetramethyl-4,5,8,21-tetrazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2,5,10(15),11,13,17,20(24),21-nonaene-3-carbonitrile;(15R)-4,7,12,15-tetramethyl-4,5,7,20-tetrazapentacyclo[14.5.2.02,6.09,14.019,23]tricosa-1(22),2,5,9(14),10,12,16,19(23),20-nonaene-3-carbonitrile;(16S)-4,13,16-trimethyl-9-oxa-4,5,21-triazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2,5,10(15),11,13,17,20(24),21-nonaene-3-carbonitrile;2-[(16S)-3,13,16-trimethyl-9-oxa-4,5,21-triazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2(6),3,10(15),11,13,17,20(24),21-nonaen-5-yl]ethanol
PubChem CID158674291
Molecular FormulaC149H148N26O6
Molecular Weight2399.00 g/mol
Exact Mass2397.21
IUPAC Name(16S)-5-(2-hydroxyethyl)-3,8,13,16-tetramethyl-4,5,8,21-tetrazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2(6),3,10(15),11,13,17,20(24),21-nonaen-9-one;(16S)-5,8,13,16-tetramethyl-9-oxo-4,5,8,21-tetrazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2(6),3,10(15),11,13,17,20(24),21-nonaene-3-carbonitrile;(16R)-4,8,13,16-tetramethyl-4,5,8,21-tetrazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2,5,10(15),11,13,17,20(24),21-nonaene-3-carbonitrile;(15R)-4,7,12,15-tetramethyl-4,5,7,20-tetrazapentacyclo[14.5.2.02,6.09,14.019,23]tricosa-1(22),2,5,9(14),10,12,16,19(23),20-nonaene-3-carbonitrile;(16S)-4,13,16-trimethyl-9-oxa-4,5,21-triazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2,5,10(15),11,13,17,20(24),21-nonaene-3-carbonitrile;2-[(16S)-3,13,16-trimethyl-9-oxa-4,5,21-triazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2(6),3,10(15),11,13,17,20(24),21-nonaen-5-yl]ethanol
SMILESCc1ccc2c(c1)[C@@H](C)C1=CCc3ncc(cc31)-c1c(C#N)nn(C)c1CN(C)C2=O.Cc1ccc2c(c1)[C@@H](C)C1=CCc3ncc(cc31)-c1c(C)nn(CCO)c1CCO2.Cc1ccc2c(c1)[C@@H](C)C1=CCc3ncc(cc31)-c1c(C)nn(CCO)c1CN(C)C2=O.Cc1ccc2c(c1)[C@@H](C)C1=CCc3ncc(cc31)-c1c(nn(C)c1C#N)CCO2.Cc1ccc2c(c1)[C@@H](C)C1=CCc3ncc(cc31)-c1c(nn(C)c1C#N)CN(C)C2.Cc1ccc2c(c1)[C@@H](C)C1=CCc3ncc(cc31)-c1c(nn(C)c1C#N)N(C)C2
InChIInChI=1S/C26H28N4O2.C25H23N5O.C25H25N5.C25H27N3O2.C24H23N5.C24H22N4O/c1-15-5-6-20-21(11-15)16(2)19-7-8-23-22(19)12-18(13-27-23)25-17(3)28-30(9-10-31)24(25)14-29(4)26(20)32;1-14-5-6-18-19(9-14)15(2)17-7-8-21-20(17)10-16(12-27-21)24-22(11-26)28-30(4)23(24)13-29(3)25(18)31;1-15-5-6-17-13-29(3)14-23-25(24(11-26)30(4)28-23)18-10-21-19(16(2)20(17)9-15)7-8-22(21)27-12-18;1-15-4-7-24-20(12-15)16(2)19-5-6-22-21(19)13-18(14-26-22)25-17(3)27-28(9-10-29)23(25)8-11-30-24;1-14-5-6-16-13-28(3)24-23(22(11-25)29(4)27-24)17-10-20-18(15(2)19(16)9-14)7-8-21(20)26-12-17;1-14-4-7-23-18(10-14)15(2)17-5-6-20-19(17)11-16(13-26-20)24-21(8-9-29-23)27-28(3)22(24)12-25/h5-7,11-13,16,31H,8-10,14H2,1-4H3;5-7,9-10,12,15H,8,13H2,1-4H3;5-7,9-10,12,16H,8,13-14H2,1-4H3;4-5,7,12-14,16,29H,6,8-11H2,1-3H3;5-7,9-10,12,15H,8,13H2,1-4H3;4-5,7,10-11,13,15H,6,8-9H2,1-3H3/t16-;15-;2*16-;2*15-/m000000/s1
InChIKeyIEIBQHDWKCQFBS-NSVTYHSDSA-N
XLogP25.15
TPSA385.44 Ų
H-Bond Donors2
H-Bond Acceptors30
Rotatable Bonds4
Heavy Atoms181
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002399.00
LogP ≤ 525.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1030

Analyze (16S)-5-(2-hydroxyethyl)-3,8,13,16-tetramethyl-4,5,8,21-tetrazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2(6),3,10(15),11,13,17,20(24),21-nonaen-9-one;(16S)-5,8,13,16-tetramethyl-9-oxo-4,5,8,21-tetrazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2(6),3,10(15),11,13,17,20(24),21-nonaene-3-carbonitrile;(16R)-4,8,13,16-tetramethyl-4,5,8,21-tetrazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2,5,10(15),11,13,17,20(24),21-nonaene-3-carbonitrile;(15R)-4,7,12,15-tetramethyl-4,5,7,20-tetrazapentacyclo[14.5.2.02,6.09,14.019,23]tricosa-1(22),2,5,9(14),10,12,16,19(23),20-nonaene-3-carbonitrile;(16S)-4,13,16-trimethyl-9-oxa-4,5,21-triazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2,5,10(15),11,13,17,20(24),21-nonaene-3-carbonitrile;2-[(16S)-3,13,16-trimethyl-9-oxa-4,5,21-triazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2(6),3,10(15),11,13,17,20(24),21-nonaen-5-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (16S)-5-(2-hydroxyethyl)-3,8,13,16-tetramethyl-4,5,8,21-tetrazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2(6),3,10(15),11,13,17,20(24),21-nonaen-9-one;(16S)-5,8,13,16-tetramethyl-9-oxo-4,5,8,21-tetrazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2(6),3,10(15),11,13,17,20(24),21-nonaene-3-carbonitrile;(16R)-4,8,13,16-tetramethyl-4,5,8,21-tetrazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2,5,10(15),11,13,17,20(24),21-nonaene-3-carbonitrile;(15R)-4,7,12,15-tetramethyl-4,5,7,20-tetrazapentacyclo[14.5.2.02,6.09,14.019,23]tricosa-1(22),2,5,9(14),10,12,16,19(23),20-nonaene-3-carbonitrile;(16S)-4,13,16-trimethyl-9-oxa-4,5,21-triazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2,5,10(15),11,13,17,20(24),21-nonaene-3-carbonitrile;2-[(16S)-3,13,16-trimethyl-9-oxa-4,5,21-triazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2(6),3,10(15),11,13,17,20(24),21-nonaen-5-yl]ethanol?
The IUPAC name of (16S)-5-(2-hydroxyethyl)-3,8,13,16-tetramethyl-4,5,8,21-tetrazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2(6),3,10(15),11,13,17,20(24),21-nonaen-9-one;(16S)-5,8,13,16-tetramethyl-9-oxo-4,5,8,21-tetrazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2(6),3,10(15),11,13,17,20(24),21-nonaene-3-carbonitrile;(16R)-4,8,13,16-tetramethyl-4,5,8,21-tetrazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2,5,10(15),11,13,17,20(24),21-nonaene-3-carbonitrile;(15R)-4,7,12,15-tetramethyl-4,5,7,20-tetrazapentacyclo[14.5.2.02,6.09,14.019,23]tricosa-1(22),2,5,9(14),10,12,16,19(23),20-nonaene-3-carbonitrile;(16S)-4,13,16-trimethyl-9-oxa-4,5,21-triazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2,5,10(15),11,13,17,20(24),21-nonaene-3-carbonitrile;2-[(16S)-3,13,16-trimethyl-9-oxa-4,5,21-triazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2(6),3,10(15),11,13,17,20(24),21-nonaen-5-yl]ethanol (CID 158674291) is (16S)-5-(2-hydroxyethyl)-3,8,13,16-tetramethyl-4,5,8,21-tetrazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2(6),3,10(15),11,13,17,20(24),21-nonaen-9-one;(16S)-5,8,13,16-tetramethyl-9-oxo-4,5,8,21-tetrazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2(6),3,10(15),11,13,17,20(24),21-nonaene-3-carbonitrile;(16R)-4,8,13,16-tetramethyl-4,5,8,21-tetrazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2,5,10(15),11,13,17,20(24),21-nonaene-3-carbonitrile;(15R)-4,7,12,15-tetramethyl-4,5,7,20-tetrazapentacyclo[14.5.2.02,6.09,14.019,23]tricosa-1(22),2,5,9(14),10,12,16,19(23),20-nonaene-3-carbonitrile;(16S)-4,13,16-trimethyl-9-oxa-4,5,21-triazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2,5,10(15),11,13,17,20(24),21-nonaene-3-carbonitrile;2-[(16S)-3,13,16-trimethyl-9-oxa-4,5,21-triazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2(6),3,10(15),11,13,17,20(24),21-nonaen-5-yl]ethanol.
What is the SMILES notation for (16S)-5-(2-hydroxyethyl)-3,8,13,16-tetramethyl-4,5,8,21-tetrazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2(6),3,10(15),11,13,17,20(24),21-nonaen-9-one;(16S)-5,8,13,16-tetramethyl-9-oxo-4,5,8,21-tetrazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2(6),3,10(15),11,13,17,20(24),21-nonaene-3-carbonitrile;(16R)-4,8,13,16-tetramethyl-4,5,8,21-tetrazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2,5,10(15),11,13,17,20(24),21-nonaene-3-carbonitrile;(15R)-4,7,12,15-tetramethyl-4,5,7,20-tetrazapentacyclo[14.5.2.02,6.09,14.019,23]tricosa-1(22),2,5,9(14),10,12,16,19(23),20-nonaene-3-carbonitrile;(16S)-4,13,16-trimethyl-9-oxa-4,5,21-triazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2,5,10(15),11,13,17,20(24),21-nonaene-3-carbonitrile;2-[(16S)-3,13,16-trimethyl-9-oxa-4,5,21-triazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2(6),3,10(15),11,13,17,20(24),21-nonaen-5-yl]ethanol?
The canonical SMILES for (16S)-5-(2-hydroxyethyl)-3,8,13,16-tetramethyl-4,5,8,21-tetrazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2(6),3,10(15),11,13,17,20(24),21-nonaen-9-one;(16S)-5,8,13,16-tetramethyl-9-oxo-4,5,8,21-tetrazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2(6),3,10(15),11,13,17,20(24),21-nonaene-3-carbonitrile;(16R)-4,8,13,16-tetramethyl-4,5,8,21-tetrazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2,5,10(15),11,13,17,20(24),21-nonaene-3-carbonitrile;(15R)-4,7,12,15-tetramethyl-4,5,7,20-tetrazapentacyclo[14.5.2.02,6.09,14.019,23]tricosa-1(22),2,5,9(14),10,12,16,19(23),20-nonaene-3-carbonitrile;(16S)-4,13,16-trimethyl-9-oxa-4,5,21-triazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2,5,10(15),11,13,17,20(24),21-nonaene-3-carbonitrile;2-[(16S)-3,13,16-trimethyl-9-oxa-4,5,21-triazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2(6),3,10(15),11,13,17,20(24),21-nonaen-5-yl]ethanol is Cc1ccc2c(c1)[C@@H](C)C1=CCc3ncc(cc31)-c1c(C#N)nn(C)c1CN(C)C2=O.Cc1ccc2c(c1)[C@@H](C)C1=CCc3ncc(cc31)-c1c(C)nn(CCO)c1CCO2.Cc1ccc2c(c1)[C@@H](C)C1=CCc3ncc(cc31)-c1c(C)nn(CCO)c1CN(C)C2=O.Cc1ccc2c(c1)[C@@H](C)C1=CCc3ncc(cc31)-c1c(nn(C)c1C#N)CCO2.Cc1ccc2c(c1)[C@@H](C)C1=CCc3ncc(cc31)-c1c(nn(C)c1C#N)CN(C)C2.Cc1ccc2c(c1)[C@@H](C)C1=CCc3ncc(cc31)-c1c(nn(C)c1C#N)N(C)C2.
What is the InChIKey of (16S)-5-(2-hydroxyethyl)-3,8,13,16-tetramethyl-4,5,8,21-tetrazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2(6),3,10(15),11,13,17,20(24),21-nonaen-9-one;(16S)-5,8,13,16-tetramethyl-9-oxo-4,5,8,21-tetrazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2(6),3,10(15),11,13,17,20(24),21-nonaene-3-carbonitrile;(16R)-4,8,13,16-tetramethyl-4,5,8,21-tetrazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2,5,10(15),11,13,17,20(24),21-nonaene-3-carbonitrile;(15R)-4,7,12,15-tetramethyl-4,5,7,20-tetrazapentacyclo[14.5.2.02,6.09,14.019,23]tricosa-1(22),2,5,9(14),10,12,16,19(23),20-nonaene-3-carbonitrile;(16S)-4,13,16-trimethyl-9-oxa-4,5,21-triazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2,5,10(15),11,13,17,20(24),21-nonaene-3-carbonitrile;2-[(16S)-3,13,16-trimethyl-9-oxa-4,5,21-triazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2(6),3,10(15),11,13,17,20(24),21-nonaen-5-yl]ethanol?
The InChIKey is IEIBQHDWKCQFBS-NSVTYHSDSA-N. The full InChI is InChI=1S/C26H28N4O2.C25H23N5O.C25H25N5.C25H27N3O2.C24H23N5.C24H22N4O/c1-15-5-6-20-21(11-15)16(2)19-7-8-23-22(19)12-18(13-27-23)25-17(3)28-30(9-10-31)24(25)14-29(4)26(20)32;1-14-5-6-18-19(9-14)15(2)17-7-8-21-20(17)10-16(12-27-21)24-22(11-26)28-30(4)23(24)13-29(3)25(18)31;1-15-5-6-17-13-29(3)14-23-25(24(11-26)30(4)28-23)18-10-21-19(16(2)20(17)9-15)7-8-22(21)27-12-18;1-15-4-7-24-20(12-15)16(2)19-5-6-22-21(19)13-18(14-26-22)25-17(3)27-28(9-10-29)23(25)8-11-30-24;1-14-5-6-16-13-28(3)24-23(22(11-25)29(4)27-24)17-10-20-18(15(2)19(16)9-14)7-8-21(20)26-12-17;1-14-4-7-23-18(10-14)15(2)17-5-6-20-19(17)11-16(13-26-20)24-21(8-9-29-23)27-28(3)22(24)12-25/h5-7,11-13,16,31H,8-10,14H2,1-4H3;5-7,9-10,12,15H,8,13H2,1-4H3;5-7,9-10,12,16H,8,13-14H2,1-4H3;4-5,7,12-14,16,29H,6,8-11H2,1-3H3;5-7,9-10,12,15H,8,13H2,1-4H3;4-5,7,10-11,13,15H,6,8-9H2,1-3H3/t16-;15-;2*16-;2*15-/m000000/s1.
What are the key properties of (16S)-5-(2-hydroxyethyl)-3,8,13,16-tetramethyl-4,5,8,21-tetrazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2(6),3,10(15),11,13,17,20(24),21-nonaen-9-one;(16S)-5,8,13,16-tetramethyl-9-oxo-4,5,8,21-tetrazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2(6),3,10(15),11,13,17,20(24),21-nonaene-3-carbonitrile;(16R)-4,8,13,16-tetramethyl-4,5,8,21-tetrazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2,5,10(15),11,13,17,20(24),21-nonaene-3-carbonitrile;(15R)-4,7,12,15-tetramethyl-4,5,7,20-tetrazapentacyclo[14.5.2.02,6.09,14.019,23]tricosa-1(22),2,5,9(14),10,12,16,19(23),20-nonaene-3-carbonitrile;(16S)-4,13,16-trimethyl-9-oxa-4,5,21-triazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2,5,10(15),11,13,17,20(24),21-nonaene-3-carbonitrile;2-[(16S)-3,13,16-trimethyl-9-oxa-4,5,21-triazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2(6),3,10(15),11,13,17,20(24),21-nonaen-5-yl]ethanol?
(16S)-5-(2-hydroxyethyl)-3,8,13,16-tetramethyl-4,5,8,21-tetrazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2(6),3,10(15),11,13,17,20(24),21-nonaen-9-one;(16S)-5,8,13,16-tetramethyl-9-oxo-4,5,8,21-tetrazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2(6),3,10(15),11,13,17,20(24),21-nonaene-3-carbonitrile;(16R)-4,8,13,16-tetramethyl-4,5,8,21-tetrazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2,5,10(15),11,13,17,20(24),21-nonaene-3-carbonitrile;(15R)-4,7,12,15-tetramethyl-4,5,7,20-tetrazapentacyclo[14.5.2.02,6.09,14.019,23]tricosa-1(22),2,5,9(14),10,12,16,19(23),20-nonaene-3-carbonitrile;(16S)-4,13,16-trimethyl-9-oxa-4,5,21-triazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2,5,10(15),11,13,17,20(24),21-nonaene-3-carbonitrile;2-[(16S)-3,13,16-trimethyl-9-oxa-4,5,21-triazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2(6),3,10(15),11,13,17,20(24),21-nonaen-5-yl]ethanol has a molecular weight of 2399.00 g/mol, XLogP of 25.15, 4 rotatable bonds, 2 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for (16S)-5-(2-hydroxyethyl)-3,8,13,16-tetramethyl-4,5,8,21-tetrazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2(6),3,10(15),11,13,17,20(24),21-nonaen-9-one;(16S)-5,8,13,16-tetramethyl-9-oxo-4,5,8,21-tetrazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2(6),3,10(15),11,13,17,20(24),21-nonaene-3-carbonitrile;(16R)-4,8,13,16-tetramethyl-4,5,8,21-tetrazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2,5,10(15),11,13,17,20(24),21-nonaene-3-carbonitrile;(15R)-4,7,12,15-tetramethyl-4,5,7,20-tetrazapentacyclo[14.5.2.02,6.09,14.019,23]tricosa-1(22),2,5,9(14),10,12,16,19(23),20-nonaene-3-carbonitrile;(16S)-4,13,16-trimethyl-9-oxa-4,5,21-triazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2,5,10(15),11,13,17,20(24),21-nonaene-3-carbonitrile;2-[(16S)-3,13,16-trimethyl-9-oxa-4,5,21-triazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2(6),3,10(15),11,13,17,20(24),21-nonaen-5-yl]ethanol is sourced from PubChem (CID 158674291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).