16-cyclohexyl-3,6,9,12,18-pentazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene;octakis(dichloromanganese);(4R,9R,14R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),2,20,22,24-pentaene;(4R,9R,14R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene;(1S,15S,17R,22R)-2,5,8,11,14-pentazatricyclo[13.8.0.017,22]tricosane;[(1R,11R,14R,19R)-2,5,12,15,18-pentazatricyclo[17.4.0.06,11]tricosan-14-yl]methanol;[(1R,6R,11R,14S,19R)-2,5,12,15,18-pentazatricyclo[17.4.0.06,11]tricosan-14-yl]methyl 2-methylpropanoate;[(1R,6R,11R,14S,19R)-2,5,12,15,18-pentazatricyclo[17.4.0.06,11]tricosan-14-yl]methyl pentanoate;[(2S,8S,11S,14S)-8,11,14-tris(benzoyloxymethyl)-1,4,7,13-tetraza-10-azanidacyclopentadec-2-yl]methyl benzoate

C187H315Cl16Mn8N40O13- — CID 162302923

IUPAC16-cyclohexyl-3,6,9,12,18-pentazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene;octakis(dichloromanganese);(4R,9R,14R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),2,20,22,24-pentaene;(4R,9R,14R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene;(1S,15S,17R,22R)-2,5,8,11,14-pentazatricyclo[13.8.0.017,22]tricosane;[(1R,11R,14R,19R)-2,5,12,15,18-pentazatricyclo[17.4.0.06,11]tricosan-14-yl]methanol;[(1R,6R,11R,14S,19R)-2,5,12,15,18-pentazatricyclo[17.4.0.06,11]tricosan-14-yl]methyl 2-methylpropanoate;[(1R,6R,11R,14S,19R)-2,5,12,15,18-pentazatricyclo[17.4.0.06,11]tricosan-14-yl]methyl pentanoate;[(2S,8S,11S,14S)-8,11,14-tris(benzoyloxymethyl)-1,4,7,13-tetraza-10-azanidacyclopentadec-2-yl]methyl benzoate
SMILESC1=N\[C@@H]2CCCC[C@H]2NCCN[C@@H]2CCCC[C@H]2/N=C/c2cccc/1n2.C1CC[C@@H]2C[C@@H]3NCCNCCNCCNCCN[C@H]3C[C@H]2C1.CC(C)C(=O)OC[C@@H]1CN[C@@H]2CCCC[C@H]2NCCN[C@@H]2CCCC[C@H]2NCCN1.CCCCC(=O)OC[C@@H]1CN[C@@H]2CCCC[C@H]2NCCN[C@@H]2CCCC[C@H]2NCCN1.Cl[Mn]Cl.Cl[Mn]Cl.Cl[Mn]Cl.Cl[Mn]Cl.Cl[Mn]Cl.Cl[Mn]Cl.Cl[Mn]Cl.Cl[Mn]Cl.O=C(OC[C@@H]1CN[C@H](COC(=O)c2ccccc2)CN[C@H](COC(=O)c2ccccc2)CNCCN[C@H](COC(=O)c2ccccc2)C[N-]1)c1ccccc1.OC[C@H]1CN[C@@H]2CCCCC2NCCN[C@@H]2CCCC[C@H]2NCCN1.c1c(C2CCCCC2)cc2nc1CNCCNCCNCCNC2.c1cc2nc(c1)CN[C@@H]1CCCC[C@H]1NCCN[C@@H]1CCCC[C@H]1NC2
InChIInChI=1S/C42H48N5O8.C24H47N5O2.C23H45N5O2.C21H35N5.C21H31N5.C19H39N5O.C19H33N5.C18H37N5.16ClH.8Mn/c48-39(31-13-5-1-6-14-31)52-27-35-23-43-21-22-44-36(28-53-40(49)32-15-7-2-8-16-32)24-46-38(30-55-42(51)34-19-11-4-12-20-34)26-47-37(25-45-35)29-54-41(50)33-17-9-3-10-18-33;1-2-3-12-24(30)31-18-19-17-29-23-11-7-6-10-22(23)28-16-15-27-21-9-5-4-8-20(21)26-14-13-25-19;1-17(2)23(29)30-16-18-15-28-22-10-6-5-9-21(22)27-14-13-26-20-8-4-3-7-19(20)25-12-11-24-18;2*1-3-10-20-18(8-1)22-12-13-23-19-9-2-4-11-21(19)25-15-17-7-5-6-16(26-17)14-24-20;25-14-15-13-24-19-8-4-3-7-18(19)23-12-11-22-17-6-2-1-5-16(17)21-10-9-20-15;1-2-4-16(5-3-1)17-12-18-14-22-10-8-20-6-7-21-9-11-23-15-19(13-17)24-18;1-2-4-16-14-18-17(13-15(16)3-1)22-11-9-20-7-5-19-6-8-21-10-12-23-18;;;;;;;;;;;;;;;;;;;;;;;;/h1-20,35-38,43-45,47H,21-30H2;19-23,25-29H,2-18H2,1H3;17-22,24-28H,3-16H2,1-2H3;5-7,18-25H,1-4,8-15H2;5-7,14-15,18-23H,1-4,8-13H2;15-25H,1-14H2;12-13,16,20-23H,1-11,14-15H2;15-23H,1-14H2;16*1H;;;;;;;;/q-1;;;;;;;;;;;;;;;;;;;;;;;;8*+2/p-16/b;;;;24-14-,25-15+;;;;;;;;;;;;;;;;;;;;;;;;;;;/t35-,36-,37-,38-;19-,20+,21+,22+,23+;18-,19+,20+,21+,22+;2*18-,19-,20-,21-;15-,16-,17-,18?,19-;;15-,16-,17+,18+;;;;;;;;;;;;;;;;;;;;;;;;/m000111.1......................../s1
InChIKeyQDYGWQHYRVUXAF-NLUWBMMESA-A
MW4338.60 g/mol
LogP23.99
Rot. Bonds22

About 16-cyclohexyl-3,6,9,12,18-pentazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene;octakis(dichloromanganese);(4R,9R,14R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),2,20,22,24-pentaene;(4R,9R,14R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene;(1S,15S,17R,22R)-2,5,8,11,14-pentazatricyclo[13.8.0.017,22]tricosane;[(1R,11R,14R,19R)-2,5,12,15,18-pentazatricyclo[17.4.0.06,11]tricosan-14-yl]methanol;[(1R,6R,11R,14S,19R)-2,5,12,15,18-pentazatricyclo[17.4.0.06,11]tricosan-14-yl]methyl 2-methylpropanoate;[(1R,6R,11R,14S,19R)-2,5,12,15,18-pentazatricyclo[17.4.0.06,11]tricosan-14-yl]methyl pentanoate;[(2S,8S,11S,14S)-8,11,14-tris(benzoyloxymethyl)-1,4,7,13-tetraza-10-azanidacyclopentadec-2-yl]methyl benzoate

16-cyclohexyl-3,6,9,12,18-pentazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene;octakis(dichloromanganese);(4R,9R,14R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),2,20,22,24-pentaene;(4R,9R,14R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene;(1S,15S,17R,22R)-2,5,8,11,14-pentazatricyclo[13.8.0.017,22]tricosane;[(1R,11R,14R,19R)-2,5,12,15,18-pentazatricyclo[17.4.0.06,11]tricosan-14-yl]methanol;[(1R,6R,11R,14S,19R)-2,5,12,15,18-pentazatricyclo[17.4.0.06,11]tricosan-14-yl]methyl 2-methylpropanoate;[(1R,6R,11R,14S,19R)-2,5,12,15,18-pentazatricyclo[17.4.0.06,11]tricosan-14-yl]methyl pentanoate;[(2S,8S,11S,14S)-8,11,14-tris(benzoyloxymethyl)-1,4,7,13-tetraza-10-azanidacyclopentadec-2-yl]methyl benzoate (PubChem CID 162302923) has the molecular formula C187H315Cl16Mn8N40O13- and a molecular weight of 4338.60 g/mol. Its IUPAC name is 16-cyclohexyl-3,6,9,12,18-pentazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene;octakis(dichloromanganese);(4R,9R,14R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),2,20,22,24-pentaene;(4R,9R,14R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene;(1S,15S,17R,22R)-2,5,8,11,14-pentazatricyclo[13.8.0.017,22]tricosane;[(1R,11R,14R,19R)-2,5,12,15,18-pentazatricyclo[17.4.0.06,11]tricosan-14-yl]methanol;[(1R,6R,11R,14S,19R)-2,5,12,15,18-pentazatricyclo[17.4.0.06,11]tricosan-14-yl]methyl 2-methylpropanoate;[(1R,6R,11R,14S,19R)-2,5,12,15,18-pentazatricyclo[17.4.0.06,11]tricosan-14-yl]methyl pentanoate;[(2S,8S,11S,14S)-8,11,14-tris(benzoyloxymethyl)-1,4,7,13-tetraza-10-azanidacyclopentadec-2-yl]methyl benzoate.

Molecular Properties

Compound Name16-cyclohexyl-3,6,9,12,18-pentazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene;octakis(dichloromanganese);(4R,9R,14R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),2,20,22,24-pentaene;(4R,9R,14R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene;(1S,15S,17R,22R)-2,5,8,11,14-pentazatricyclo[13.8.0.017,22]tricosane;[(1R,11R,14R,19R)-2,5,12,15,18-pentazatricyclo[17.4.0.06,11]tricosan-14-yl]methanol;[(1R,6R,11R,14S,19R)-2,5,12,15,18-pentazatricyclo[17.4.0.06,11]tricosan-14-yl]methyl 2-methylpropanoate;[(1R,6R,11R,14S,19R)-2,5,12,15,18-pentazatricyclo[17.4.0.06,11]tricosan-14-yl]methyl pentanoate;[(2S,8S,11S,14S)-8,11,14-tris(benzoyloxymethyl)-1,4,7,13-tetraza-10-azanidacyclopentadec-2-yl]methyl benzoate
PubChem CID162302923
Molecular FormulaC187H315Cl16Mn8N40O13-
Molecular Weight4338.60 g/mol
Exact Mass4328.53
IUPAC Name16-cyclohexyl-3,6,9,12,18-pentazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene;octakis(dichloromanganese);(4R,9R,14R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),2,20,22,24-pentaene;(4R,9R,14R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene;(1S,15S,17R,22R)-2,5,8,11,14-pentazatricyclo[13.8.0.017,22]tricosane;[(1R,11R,14R,19R)-2,5,12,15,18-pentazatricyclo[17.4.0.06,11]tricosan-14-yl]methanol;[(1R,6R,11R,14S,19R)-2,5,12,15,18-pentazatricyclo[17.4.0.06,11]tricosan-14-yl]methyl 2-methylpropanoate;[(1R,6R,11R,14S,19R)-2,5,12,15,18-pentazatricyclo[17.4.0.06,11]tricosan-14-yl]methyl pentanoate;[(2S,8S,11S,14S)-8,11,14-tris(benzoyloxymethyl)-1,4,7,13-tetraza-10-azanidacyclopentadec-2-yl]methyl benzoate
SMILESC1=N\[C@@H]2CCCC[C@H]2NCCN[C@@H]2CCCC[C@H]2/N=C/c2cccc/1n2.C1CC[C@@H]2C[C@@H]3NCCNCCNCCNCCN[C@H]3C[C@H]2C1.CC(C)C(=O)OC[C@@H]1CN[C@@H]2CCCC[C@H]2NCCN[C@@H]2CCCC[C@H]2NCCN1.CCCCC(=O)OC[C@@H]1CN[C@@H]2CCCC[C@H]2NCCN[C@@H]2CCCC[C@H]2NCCN1.Cl[Mn]Cl.Cl[Mn]Cl.Cl[Mn]Cl.Cl[Mn]Cl.Cl[Mn]Cl.Cl[Mn]Cl.Cl[Mn]Cl.Cl[Mn]Cl.O=C(OC[C@@H]1CN[C@H](COC(=O)c2ccccc2)CN[C@H](COC(=O)c2ccccc2)CNCCN[C@H](COC(=O)c2ccccc2)C[N-]1)c1ccccc1.OC[C@H]1CN[C@@H]2CCCCC2NCCN[C@@H]2CCCC[C@H]2NCCN1.c1c(C2CCCCC2)cc2nc1CNCCNCCNCCNC2.c1cc2nc(c1)CN[C@@H]1CCCC[C@H]1NCCN[C@@H]1CCCC[C@H]1NC2
InChIInChI=1S/C42H48N5O8.C24H47N5O2.C23H45N5O2.C21H35N5.C21H31N5.C19H39N5O.C19H33N5.C18H37N5.16ClH.8Mn/c48-39(31-13-5-1-6-14-31)52-27-35-23-43-21-22-44-36(28-53-40(49)32-15-7-2-8-16-32)24-46-38(30-55-42(51)34-19-11-4-12-20-34)26-47-37(25-45-35)29-54-41(50)33-17-9-3-10-18-33;1-2-3-12-24(30)31-18-19-17-29-23-11-7-6-10-22(23)28-16-15-27-21-9-5-4-8-20(21)26-14-13-25-19;1-17(2)23(29)30-16-18-15-28-22-10-6-5-9-21(22)27-14-13-26-20-8-4-3-7-19(20)25-12-11-24-18;2*1-3-10-20-18(8-1)22-12-13-23-19-9-2-4-11-21(19)25-15-17-7-5-6-16(26-17)14-24-20;25-14-15-13-24-19-8-4-3-7-18(19)23-12-11-22-17-6-2-1-5-16(17)21-10-9-20-15;1-2-4-16(5-3-1)17-12-18-14-22-10-8-20-6-7-21-9-11-23-15-19(13-17)24-18;1-2-4-16-14-18-17(13-15(16)3-1)22-11-9-20-7-5-19-6-8-21-10-12-23-18;;;;;;;;;;;;;;;;;;;;;;;;/h1-20,35-38,43-45,47H,21-30H2;19-23,25-29H,2-18H2,1H3;17-22,24-28H,3-16H2,1-2H3;5-7,18-25H,1-4,8-15H2;5-7,14-15,18-23H,1-4,8-13H2;15-25H,1-14H2;12-13,16,20-23H,1-11,14-15H2;15-23H,1-14H2;16*1H;;;;;;;;/q-1;;;;;;;;;;;;;;;;;;;;;;;;8*+2/p-16/b;;;;24-14-,25-15+;;;;;;;;;;;;;;;;;;;;;;;;;;;/t35-,36-,37-,38-;19-,20+,21+,22+,23+;18-,19+,20+,21+,22+;2*18-,19-,20-,21-;15-,16-,17-,18?,19-;;15-,16-,17+,18+;;;;;;;;;;;;;;;;;;;;;;;;/m000111.1......................../s1
InChIKeyQDYGWQHYRVUXAF-NLUWBMMESA-A
XLogP23.99
TPSA664.54 Ų
H-Bond Donors35
H-Bond Acceptors52
Rotatable Bonds22
Heavy Atoms264
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004338.60
LogP ≤ 523.99
H-Bond Donors ≤ 535
H-Bond Acceptors ≤ 1052

Analyze 16-cyclohexyl-3,6,9,12,18-pentazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene;octakis(dichloromanganese);(4R,9R,14R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),2,20,22,24-pentaene;(4R,9R,14R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene;(1S,15S,17R,22R)-2,5,8,11,14-pentazatricyclo[13.8.0.017,22]tricosane;[(1R,11R,14R,19R)-2,5,12,15,18-pentazatricyclo[17.4.0.06,11]tricosan-14-yl]methanol;[(1R,6R,11R,14S,19R)-2,5,12,15,18-pentazatricyclo[17.4.0.06,11]tricosan-14-yl]methyl 2-methylpropanoate;[(1R,6R,11R,14S,19R)-2,5,12,15,18-pentazatricyclo[17.4.0.06,11]tricosan-14-yl]methyl pentanoate;[(2S,8S,11S,14S)-8,11,14-tris(benzoyloxymethyl)-1,4,7,13-tetraza-10-azanidacyclopentadec-2-yl]methyl benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 16-cyclohexyl-3,6,9,12,18-pentazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene;octakis(dichloromanganese);(4R,9R,14R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),2,20,22,24-pentaene;(4R,9R,14R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene;(1S,15S,17R,22R)-2,5,8,11,14-pentazatricyclo[13.8.0.017,22]tricosane;[(1R,11R,14R,19R)-2,5,12,15,18-pentazatricyclo[17.4.0.06,11]tricosan-14-yl]methanol;[(1R,6R,11R,14S,19R)-2,5,12,15,18-pentazatricyclo[17.4.0.06,11]tricosan-14-yl]methyl 2-methylpropanoate;[(1R,6R,11R,14S,19R)-2,5,12,15,18-pentazatricyclo[17.4.0.06,11]tricosan-14-yl]methyl pentanoate;[(2S,8S,11S,14S)-8,11,14-tris(benzoyloxymethyl)-1,4,7,13-tetraza-10-azanidacyclopentadec-2-yl]methyl benzoate?
The IUPAC name of 16-cyclohexyl-3,6,9,12,18-pentazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene;octakis(dichloromanganese);(4R,9R,14R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),2,20,22,24-pentaene;(4R,9R,14R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene;(1S,15S,17R,22R)-2,5,8,11,14-pentazatricyclo[13.8.0.017,22]tricosane;[(1R,11R,14R,19R)-2,5,12,15,18-pentazatricyclo[17.4.0.06,11]tricosan-14-yl]methanol;[(1R,6R,11R,14S,19R)-2,5,12,15,18-pentazatricyclo[17.4.0.06,11]tricosan-14-yl]methyl 2-methylpropanoate;[(1R,6R,11R,14S,19R)-2,5,12,15,18-pentazatricyclo[17.4.0.06,11]tricosan-14-yl]methyl pentanoate;[(2S,8S,11S,14S)-8,11,14-tris(benzoyloxymethyl)-1,4,7,13-tetraza-10-azanidacyclopentadec-2-yl]methyl benzoate (CID 162302923) is 16-cyclohexyl-3,6,9,12,18-pentazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene;octakis(dichloromanganese);(4R,9R,14R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),2,20,22,24-pentaene;(4R,9R,14R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene;(1S,15S,17R,22R)-2,5,8,11,14-pentazatricyclo[13.8.0.017,22]tricosane;[(1R,11R,14R,19R)-2,5,12,15,18-pentazatricyclo[17.4.0.06,11]tricosan-14-yl]methanol;[(1R,6R,11R,14S,19R)-2,5,12,15,18-pentazatricyclo[17.4.0.06,11]tricosan-14-yl]methyl 2-methylpropanoate;[(1R,6R,11R,14S,19R)-2,5,12,15,18-pentazatricyclo[17.4.0.06,11]tricosan-14-yl]methyl pentanoate;[(2S,8S,11S,14S)-8,11,14-tris(benzoyloxymethyl)-1,4,7,13-tetraza-10-azanidacyclopentadec-2-yl]methyl benzoate.
What is the SMILES notation for 16-cyclohexyl-3,6,9,12,18-pentazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene;octakis(dichloromanganese);(4R,9R,14R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),2,20,22,24-pentaene;(4R,9R,14R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene;(1S,15S,17R,22R)-2,5,8,11,14-pentazatricyclo[13.8.0.017,22]tricosane;[(1R,11R,14R,19R)-2,5,12,15,18-pentazatricyclo[17.4.0.06,11]tricosan-14-yl]methanol;[(1R,6R,11R,14S,19R)-2,5,12,15,18-pentazatricyclo[17.4.0.06,11]tricosan-14-yl]methyl 2-methylpropanoate;[(1R,6R,11R,14S,19R)-2,5,12,15,18-pentazatricyclo[17.4.0.06,11]tricosan-14-yl]methyl pentanoate;[(2S,8S,11S,14S)-8,11,14-tris(benzoyloxymethyl)-1,4,7,13-tetraza-10-azanidacyclopentadec-2-yl]methyl benzoate?
The canonical SMILES for 16-cyclohexyl-3,6,9,12,18-pentazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene;octakis(dichloromanganese);(4R,9R,14R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),2,20,22,24-pentaene;(4R,9R,14R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene;(1S,15S,17R,22R)-2,5,8,11,14-pentazatricyclo[13.8.0.017,22]tricosane;[(1R,11R,14R,19R)-2,5,12,15,18-pentazatricyclo[17.4.0.06,11]tricosan-14-yl]methanol;[(1R,6R,11R,14S,19R)-2,5,12,15,18-pentazatricyclo[17.4.0.06,11]tricosan-14-yl]methyl 2-methylpropanoate;[(1R,6R,11R,14S,19R)-2,5,12,15,18-pentazatricyclo[17.4.0.06,11]tricosan-14-yl]methyl pentanoate;[(2S,8S,11S,14S)-8,11,14-tris(benzoyloxymethyl)-1,4,7,13-tetraza-10-azanidacyclopentadec-2-yl]methyl benzoate is C1=N\[C@@H]2CCCC[C@H]2NCCN[C@@H]2CCCC[C@H]2/N=C/c2cccc/1n2.C1CC[C@@H]2C[C@@H]3NCCNCCNCCNCCN[C@H]3C[C@H]2C1.CC(C)C(=O)OC[C@@H]1CN[C@@H]2CCCC[C@H]2NCCN[C@@H]2CCCC[C@H]2NCCN1.CCCCC(=O)OC[C@@H]1CN[C@@H]2CCCC[C@H]2NCCN[C@@H]2CCCC[C@H]2NCCN1.Cl[Mn]Cl.Cl[Mn]Cl.Cl[Mn]Cl.Cl[Mn]Cl.Cl[Mn]Cl.Cl[Mn]Cl.Cl[Mn]Cl.Cl[Mn]Cl.O=C(OC[C@@H]1CN[C@H](COC(=O)c2ccccc2)CN[C@H](COC(=O)c2ccccc2)CNCCN[C@H](COC(=O)c2ccccc2)C[N-]1)c1ccccc1.OC[C@H]1CN[C@@H]2CCCCC2NCCN[C@@H]2CCCC[C@H]2NCCN1.c1c(C2CCCCC2)cc2nc1CNCCNCCNCCNC2.c1cc2nc(c1)CN[C@@H]1CCCC[C@H]1NCCN[C@@H]1CCCC[C@H]1NC2.
What is the InChIKey of 16-cyclohexyl-3,6,9,12,18-pentazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene;octakis(dichloromanganese);(4R,9R,14R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),2,20,22,24-pentaene;(4R,9R,14R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene;(1S,15S,17R,22R)-2,5,8,11,14-pentazatricyclo[13.8.0.017,22]tricosane;[(1R,11R,14R,19R)-2,5,12,15,18-pentazatricyclo[17.4.0.06,11]tricosan-14-yl]methanol;[(1R,6R,11R,14S,19R)-2,5,12,15,18-pentazatricyclo[17.4.0.06,11]tricosan-14-yl]methyl 2-methylpropanoate;[(1R,6R,11R,14S,19R)-2,5,12,15,18-pentazatricyclo[17.4.0.06,11]tricosan-14-yl]methyl pentanoate;[(2S,8S,11S,14S)-8,11,14-tris(benzoyloxymethyl)-1,4,7,13-tetraza-10-azanidacyclopentadec-2-yl]methyl benzoate?
The InChIKey is QDYGWQHYRVUXAF-NLUWBMMESA-A. The full InChI is InChI=1S/C42H48N5O8.C24H47N5O2.C23H45N5O2.C21H35N5.C21H31N5.C19H39N5O.C19H33N5.C18H37N5.16ClH.8Mn/c48-39(31-13-5-1-6-14-31)52-27-35-23-43-21-22-44-36(28-53-40(49)32-15-7-2-8-16-32)24-46-38(30-55-42(51)34-19-11-4-12-20-34)26-47-37(25-45-35)29-54-41(50)33-17-9-3-10-18-33;1-2-3-12-24(30)31-18-19-17-29-23-11-7-6-10-22(23)28-16-15-27-21-9-5-4-8-20(21)26-14-13-25-19;1-17(2)23(29)30-16-18-15-28-22-10-6-5-9-21(22)27-14-13-26-20-8-4-3-7-19(20)25-12-11-24-18;2*1-3-10-20-18(8-1)22-12-13-23-19-9-2-4-11-21(19)25-15-17-7-5-6-16(26-17)14-24-20;25-14-15-13-24-19-8-4-3-7-18(19)23-12-11-22-17-6-2-1-5-16(17)21-10-9-20-15;1-2-4-16(5-3-1)17-12-18-14-22-10-8-20-6-7-21-9-11-23-15-19(13-17)24-18;1-2-4-16-14-18-17(13-15(16)3-1)22-11-9-20-7-5-19-6-8-21-10-12-23-18;;;;;;;;;;;;;;;;;;;;;;;;/h1-20,35-38,43-45,47H,21-30H2;19-23,25-29H,2-18H2,1H3;17-22,24-28H,3-16H2,1-2H3;5-7,18-25H,1-4,8-15H2;5-7,14-15,18-23H,1-4,8-13H2;15-25H,1-14H2;12-13,16,20-23H,1-11,14-15H2;15-23H,1-14H2;16*1H;;;;;;;;/q-1;;;;;;;;;;;;;;;;;;;;;;;;8*+2/p-16/b;;;;24-14-,25-15+;;;;;;;;;;;;;;;;;;;;;;;;;;;/t35-,36-,37-,38-;19-,20+,21+,22+,23+;18-,19+,20+,21+,22+;2*18-,19-,20-,21-;15-,16-,17-,18?,19-;;15-,16-,17+,18+;;;;;;;;;;;;;;;;;;;;;;;;/m000111.1......................../s1.
What are the key properties of 16-cyclohexyl-3,6,9,12,18-pentazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene;octakis(dichloromanganese);(4R,9R,14R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),2,20,22,24-pentaene;(4R,9R,14R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene;(1S,15S,17R,22R)-2,5,8,11,14-pentazatricyclo[13.8.0.017,22]tricosane;[(1R,11R,14R,19R)-2,5,12,15,18-pentazatricyclo[17.4.0.06,11]tricosan-14-yl]methanol;[(1R,6R,11R,14S,19R)-2,5,12,15,18-pentazatricyclo[17.4.0.06,11]tricosan-14-yl]methyl 2-methylpropanoate;[(1R,6R,11R,14S,19R)-2,5,12,15,18-pentazatricyclo[17.4.0.06,11]tricosan-14-yl]methyl pentanoate;[(2S,8S,11S,14S)-8,11,14-tris(benzoyloxymethyl)-1,4,7,13-tetraza-10-azanidacyclopentadec-2-yl]methyl benzoate?
16-cyclohexyl-3,6,9,12,18-pentazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene;octakis(dichloromanganese);(4R,9R,14R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),2,20,22,24-pentaene;(4R,9R,14R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene;(1S,15S,17R,22R)-2,5,8,11,14-pentazatricyclo[13.8.0.017,22]tricosane;[(1R,11R,14R,19R)-2,5,12,15,18-pentazatricyclo[17.4.0.06,11]tricosan-14-yl]methanol;[(1R,6R,11R,14S,19R)-2,5,12,15,18-pentazatricyclo[17.4.0.06,11]tricosan-14-yl]methyl 2-methylpropanoate;[(1R,6R,11R,14S,19R)-2,5,12,15,18-pentazatricyclo[17.4.0.06,11]tricosan-14-yl]methyl pentanoate;[(2S,8S,11S,14S)-8,11,14-tris(benzoyloxymethyl)-1,4,7,13-tetraza-10-azanidacyclopentadec-2-yl]methyl benzoate has a molecular weight of 4338.60 g/mol, XLogP of 23.99, 22 rotatable bonds, 35 hydrogen bond donors, and 52 hydrogen bond acceptors.
Where does this data come from?
All data for 16-cyclohexyl-3,6,9,12,18-pentazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene;octakis(dichloromanganese);(4R,9R,14R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),2,20,22,24-pentaene;(4R,9R,14R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene;(1S,15S,17R,22R)-2,5,8,11,14-pentazatricyclo[13.8.0.017,22]tricosane;[(1R,11R,14R,19R)-2,5,12,15,18-pentazatricyclo[17.4.0.06,11]tricosan-14-yl]methanol;[(1R,6R,11R,14S,19R)-2,5,12,15,18-pentazatricyclo[17.4.0.06,11]tricosan-14-yl]methyl 2-methylpropanoate;[(1R,6R,11R,14S,19R)-2,5,12,15,18-pentazatricyclo[17.4.0.06,11]tricosan-14-yl]methyl pentanoate;[(2S,8S,11S,14S)-8,11,14-tris(benzoyloxymethyl)-1,4,7,13-tetraza-10-azanidacyclopentadec-2-yl]methyl benzoate is sourced from PubChem (CID 162302923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).