(2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-3,18-bis[(2R)-3-amino-2-hydroxypropoxy]-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-N-methyl-4-oxobutanamide;methyl (8S,11R,14S)-3,18-dihydroxy-11-methyl-14-[methyl(phenylmethoxycarbonyl)amino]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;methyl (8S,11R,14S)-18-[(2R)-2-hydroxybutoxy]-3-[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-11-methyl-14-[methyl(phenylmethoxycarbonyl)amino]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;methyl (8S,11R,14S)-11-methyl-14-[methyl(phenylmethoxycarbonyl)amino]-3,18-bis[[(2R)-oxiran-2-yl]methoxy]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;[(2R)-oxiran-2-yl]methyl 3-nitrobenzenesulfonate

C173H204N16O45S — CID 162116221

About (2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-3,18-bis[(2R)-3-amino-2-hydroxypropoxy]-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-N-methyl-4-oxobutanamide;methyl (8S,11R,14S)-3,18-dihydroxy-11-methyl-14-[methyl(phenylmethoxycarbonyl)amino]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;methyl (8S,11R,14S)-18-[(2R)-2-hydroxybutoxy]-3-[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-11-methyl-14-[methyl(phenylmethoxycarbonyl)amino]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;methyl (8S,11R,14S)-11-methyl-14-[methyl(phenylmethoxycarbonyl)amino]-3,18-bis[[(2R)-oxiran-2-yl]methoxy]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;[(2R)-oxiran-2-yl]methyl 3-nitrobenzenesulfonate

(2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-3,18-bis[(2R)-3-amino-2-hydroxypropoxy]-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-N-methyl-4-oxobutanamide;methyl (8S,11R,14S)-3,18-dihydroxy-11-methyl-14-[methyl(phenylmethoxycarbonyl)amino]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;methyl (8S,11R,14S)-18-[(2R)-2-hydroxybutoxy]-3-[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-11-methyl-14-[methyl(phenylmethoxycarbonyl)amino]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;methyl (8S,11R,14S)-11-methyl-14-[methyl(phenylmethoxycarbonyl)amino]-3,18-bis[[(2R)-oxiran-2-yl]methoxy]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;[(2R)-oxiran-2-yl]methyl 3-nitrobenzenesulfonate (PubChem CID 162116221) has the molecular formula C173H204N16O45S and a molecular weight of 3259.67 g/mol. Its IUPAC name is (2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-3,18-bis[(2R)-3-amino-2-hydroxypropoxy]-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-N-methyl-4-oxobutanamide;methyl (8S,11R,14S)-3,18-dihydroxy-11-methyl-14-[methyl(phenylmethoxycarbonyl)amino]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;methyl (8S,11R,14S)-18-[(2R)-2-hydroxybutoxy]-3-[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-11-methyl-14-[methyl(phenylmethoxycarbonyl)amino]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;methyl (8S,11R,14S)-11-methyl-14-[methyl(phenylmethoxycarbonyl)amino]-3,18-bis[[(2R)-oxiran-2-yl]methoxy]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;[(2R)-oxiran-2-yl]methyl 3-nitrobenzenesulfonate.

Molecular Properties

• Compound Name: (2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-3,18-bis[(2R)-3-amino-2-hydroxypropoxy]-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-N-methyl-4-oxobutanamide;methyl (8S,11R,14S)-3,18-dihydroxy-11-methyl-14-[methyl(phenylmethoxycarbonyl)amino]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;methyl (8S,11R,14S)-18-[(2R)-2-hydroxybutoxy]-3-[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-11-methyl-14-[methyl(phenylmethoxycarbonyl)amino]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;methyl (8S,11R,14S)-11-methyl-14-[methyl(phenylmethoxycarbonyl)amino]-3,18-bis[[(2R)-oxiran-2-yl]methoxy]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;[(2R)-oxiran-2-yl]methyl 3-nitrobenzenesulfonate
• PubChem CID: 162116221
• Molecular Formula: C173H204N16O45S
• Molecular Weight: 3259.67 g/mol
• Exact Mass: 3257.39
• IUPAC Name: (2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-3,18-bis[(2R)-3-amino-2-hydroxypropoxy]-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-N-methyl-4-oxobutanamide;methyl (8S,11R,14S)-3,18-dihydroxy-11-methyl-14-[methyl(phenylmethoxycarbonyl)amino]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;methyl (8S,11R,14S)-18-[(2R)-2-hydroxybutoxy]-3-[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-11-methyl-14-[methyl(phenylmethoxycarbonyl)amino]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;methyl (8S,11R,14S)-11-methyl-14-[methyl(phenylmethoxycarbonyl)amino]-3,18-bis[[(2R)-oxiran-2-yl]methoxy]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;[(2R)-oxiran-2-yl]methyl 3-nitrobenzenesulfonate
• SMILES: CC[C@@H](O)COc1ccc2cc1-c1cc(ccc1OC[C@H](O)CNC(=O)OC(C)(C)C)C[C@@H](C(=O)OC)NC(=O)[C@H](C)CC(=O)[C@H]2N(C)C(=O)OCc1ccccc1.COC(=O)[C@@H]1Cc2ccc(O)c(c2)-c2cc(ccc2O)[C@H](N(C)C(=O)OCc2ccccc2)C(=O)C[C@@H](C)C(=O)N1.COC(=O)[C@@H]1Cc2ccc(OC[C@H]3CO3)c(c2)-c2cc(ccc2OC[C@H]2CO2)[C@H](N(C)C(=O)OCc2ccccc2)C(=O)C[C@@H](C)C(=O)N1.Cc1nc(-c2ccc(C(C)(C)C)cc2)nc(C)c1C(=O)C[C@@H](CCN)C(=O)N(C)[C@@H]1C(=O)C[C@@H](C)C(=O)N[C@H](C(=O)CCC#N)Cc2ccc(OC[C@H](O)CN)c(c2)-c2cc1ccc2OC[C@H](O)CN.O=[N+]([O-])c1cccc(S(=O)(=O)OC[C@H]2CO2)c1
• InChI: InChI=1S/C53H68N8O9.C43H55N3O12.C37H40N2O10.C31H32N2O8.C9H9NO6S/c1-30-21-45(66)49(61(7)52(68)36(18-20-55)25-44(65)48-31(2)58-50(59-32(48)3)34-11-14-37(15-12-34)53(4,5)6)35-13-17-47(70-29-39(63)27-57)41(24-35)40-22-33(10-16-46(40)69-28-38(62)26-56)23-42(60-51(30)67)43(64)9-8-19-54;1-8-30(47)24-55-37-17-15-29-21-33(37)32-19-28(14-16-36(32)56-25-31(48)22-44-41(52)58-43(3,4)5)20-34(40(51)54-7)45-39(50)26(2)18-35(49)38(29)46(6)42(53)57-23-27-12-10-9-11-13-27;1-22-13-31(40)34(39(2)37(43)49-17-23-7-5-4-6-8-23)25-10-12-33(48-21-27-19-46-27)29(16-25)28-14-24(9-11-32(28)47-20-26-18-45-26)15-30(36(42)44-3)38-35(22)41;1-18-13-27(36)28(33(2)31(39)41-17-19-7-5-4-6-8-19)21-10-12-26(35)23(16-21)22-14-20(9-11-25(22)34)15-24(30(38)40-3)32-29(18)37;11-10(12)7-2-1-3-9(4-7)17(13,14)16-6-8-5-15-8/h10-17,22,24,30,36,38-39,42,49,62-63H,8-9,18,20-21,23,25-29,55-57H2,1-7H3,(H,60,67);9-17,19,21,26,30-31,34,38,47-48H,8,18,20,22-25H2,1-7H3,(H,44,52)(H,45,50);4-12,14,16,22,26-27,30,34H,13,15,17-21H2,1-3H3,(H,38,41);4-12,14,16,18,24,28,34-35H,13,15,17H2,1-3H3,(H,32,37);1-4,8H,5-6H2/t30-,36-,38-,39-,42+,49+;26-,30-,31-,34+,38+;22-,26-,27-,30+,34+;18-,24+,28+;8-/m11111/s1
• InChIKey: ZGUKCWQPUIXVMC-MHVBIESJSA-N
• XLogP: 17.87
• TPSA: 873.47 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 51
• Rotatable Bonds: 51
• Heavy Atoms: 235
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3259.67
LogP ≤ 5	17.87
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	51

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-3,18-bis[(2R)-3-amino-2-hydroxypropoxy]-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-N-methyl-4-oxobutanamide;methyl (8S,11R,14S)-3,18-dihydroxy-11-methyl-14-[methyl(phenylmethoxycarbonyl)amino]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;methyl (8S,11R,14S)-18-[(2R)-2-hydroxybutoxy]-3-[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-11-methyl-14-[methyl(phenylmethoxycarbonyl)amino]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;methyl (8S,11R,14S)-11-methyl-14-[methyl(phenylmethoxycarbonyl)amino]-3,18-bis[[(2R)-oxiran-2-yl]methoxy]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;[(2R)-oxiran-2-yl]methyl 3-nitrobenzenesulfonate?

The IUPAC name of (2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-3,18-bis[(2R)-3-amino-2-hydroxypropoxy]-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-N-methyl-4-oxobutanamide;methyl (8S,11R,14S)-3,18-dihydroxy-11-methyl-14-[methyl(phenylmethoxycarbonyl)amino]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;methyl (8S,11R,14S)-18-[(2R)-2-hydroxybutoxy]-3-[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-11-methyl-14-[methyl(phenylmethoxycarbonyl)amino]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;methyl (8S,11R,14S)-11-methyl-14-[methyl(phenylmethoxycarbonyl)amino]-3,18-bis[[(2R)-oxiran-2-yl]methoxy]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;[(2R)-oxiran-2-yl]methyl 3-nitrobenzenesulfonate (CID 162116221) is (2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-3,18-bis[(2R)-3-amino-2-hydroxypropoxy]-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-N-methyl-4-oxobutanamide;methyl (8S,11R,14S)-3,18-dihydroxy-11-methyl-14-[methyl(phenylmethoxycarbonyl)amino]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;methyl (8S,11R,14S)-18-[(2R)-2-hydroxybutoxy]-3-[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-11-methyl-14-[methyl(phenylmethoxycarbonyl)amino]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;methyl (8S,11R,14S)-11-methyl-14-[methyl(phenylmethoxycarbonyl)amino]-3,18-bis[[(2R)-oxiran-2-yl]methoxy]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;[(2R)-oxiran-2-yl]methyl 3-nitrobenzenesulfonate.

What is the SMILES notation for (2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-3,18-bis[(2R)-3-amino-2-hydroxypropoxy]-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-N-methyl-4-oxobutanamide;methyl (8S,11R,14S)-3,18-dihydroxy-11-methyl-14-[methyl(phenylmethoxycarbonyl)amino]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;methyl (8S,11R,14S)-18-[(2R)-2-hydroxybutoxy]-3-[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-11-methyl-14-[methyl(phenylmethoxycarbonyl)amino]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;methyl (8S,11R,14S)-11-methyl-14-[methyl(phenylmethoxycarbonyl)amino]-3,18-bis[[(2R)-oxiran-2-yl]methoxy]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;[(2R)-oxiran-2-yl]methyl 3-nitrobenzenesulfonate?

The canonical SMILES for (2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-3,18-bis[(2R)-3-amino-2-hydroxypropoxy]-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-N-methyl-4-oxobutanamide;methyl (8S,11R,14S)-3,18-dihydroxy-11-methyl-14-[methyl(phenylmethoxycarbonyl)amino]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;methyl (8S,11R,14S)-18-[(2R)-2-hydroxybutoxy]-3-[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-11-methyl-14-[methyl(phenylmethoxycarbonyl)amino]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;methyl (8S,11R,14S)-11-methyl-14-[methyl(phenylmethoxycarbonyl)amino]-3,18-bis[[(2R)-oxiran-2-yl]methoxy]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;[(2R)-oxiran-2-yl]methyl 3-nitrobenzenesulfonate is CC[C@@H](O)COc1ccc2cc1-c1cc(ccc1OC[C@H](O)CNC(=O)OC(C)(C)C)C[C@@H](C(=O)OC)NC(=O)[C@H](C)CC(=O)[C@H]2N(C)C(=O)OCc1ccccc1.COC(=O)[C@@H]1Cc2ccc(O)c(c2)-c2cc(ccc2O)[C@H](N(C)C(=O)OCc2ccccc2)C(=O)C[C@@H](C)C(=O)N1.COC(=O)[C@@H]1Cc2ccc(OC[C@H]3CO3)c(c2)-c2cc(ccc2OC[C@H]2CO2)[C@H](N(C)C(=O)OCc2ccccc2)C(=O)C[C@@H](C)C(=O)N1.Cc1nc(-c2ccc(C(C)(C)C)cc2)nc(C)c1C(=O)C[C@@H](CCN)C(=O)N(C)[C@@H]1C(=O)C[C@@H](C)C(=O)N[C@H](C(=O)CCC#N)Cc2ccc(OC[C@H](O)CN)c(c2)-c2cc1ccc2OC[C@H](O)CN.O=[N+]([O-])c1cccc(S(=O)(=O)OC[C@H]2CO2)c1.

What is the InChIKey of (2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-3,18-bis[(2R)-3-amino-2-hydroxypropoxy]-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-N-methyl-4-oxobutanamide;methyl (8S,11R,14S)-3,18-dihydroxy-11-methyl-14-[methyl(phenylmethoxycarbonyl)amino]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;methyl (8S,11R,14S)-18-[(2R)-2-hydroxybutoxy]-3-[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-11-methyl-14-[methyl(phenylmethoxycarbonyl)amino]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;methyl (8S,11R,14S)-11-methyl-14-[methyl(phenylmethoxycarbonyl)amino]-3,18-bis[[(2R)-oxiran-2-yl]methoxy]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;[(2R)-oxiran-2-yl]methyl 3-nitrobenzenesulfonate?

The InChIKey is ZGUKCWQPUIXVMC-MHVBIESJSA-N. The full InChI is InChI=1S/C53H68N8O9.C43H55N3O12.C37H40N2O10.C31H32N2O8.C9H9NO6S/c1-30-21-45(66)49(61(7)52(68)36(18-20-55)25-44(65)48-31(2)58-50(59-32(48)3)34-11-14-37(15-12-34)53(4,5)6)35-13-17-47(70-29-39(63)27-57)41(24-35)40-22-33(10-16-46(40)69-28-38(62)26-56)23-42(60-51(30)67)43(64)9-8-19-54;1-8-30(47)24-55-37-17-15-29-21-33(37)32-19-28(14-16-36(32)56-25-31(48)22-44-41(52)58-43(3,4)5)20-34(40(51)54-7)45-39(50)26(2)18-35(49)38(29)46(6)42(53)57-23-27-12-10-9-11-13-27;1-22-13-31(40)34(39(2)37(43)49-17-23-7-5-4-6-8-23)25-10-12-33(48-21-27-19-46-27)29(16-25)28-14-24(9-11-32(28)47-20-26-18-45-26)15-30(36(42)44-3)38-35(22)41;1-18-13-27(36)28(33(2)31(39)41-17-19-7-5-4-6-8-19)21-10-12-26(35)23(16-21)22-14-20(9-11-25(22)34)15-24(30(38)40-3)32-29(18)37;11-10(12)7-2-1-3-9(4-7)17(13,14)16-6-8-5-15-8/h10-17,22,24,30,36,38-39,42,49,62-63H,8-9,18,20-21,23,25-29,55-57H2,1-7H3,(H,60,67);9-17,19,21,26,30-31,34,38,47-48H,8,18,20,22-25H2,1-7H3,(H,44,52)(H,45,50);4-12,14,16,22,26-27,30,34H,13,15,17-21H2,1-3H3,(H,38,41);4-12,14,16,18,24,28,34-35H,13,15,17H2,1-3H3,(H,32,37);1-4,8H,5-6H2/t30-,36-,38-,39-,42+,49+;26-,30-,31-,34+,38+;22-,26-,27-,30+,34+;18-,24+,28+;8-/m11111/s1.

What are the key properties of (2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-3,18-bis[(2R)-3-amino-2-hydroxypropoxy]-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-N-methyl-4-oxobutanamide;methyl (8S,11R,14S)-3,18-dihydroxy-11-methyl-14-[methyl(phenylmethoxycarbonyl)amino]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;methyl (8S,11R,14S)-18-[(2R)-2-hydroxybutoxy]-3-[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-11-methyl-14-[methyl(phenylmethoxycarbonyl)amino]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;methyl (8S,11R,14S)-11-methyl-14-[methyl(phenylmethoxycarbonyl)amino]-3,18-bis[[(2R)-oxiran-2-yl]methoxy]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;[(2R)-oxiran-2-yl]methyl 3-nitrobenzenesulfonate?

(2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-3,18-bis[(2R)-3-amino-2-hydroxypropoxy]-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-N-methyl-4-oxobutanamide;methyl (8S,11R,14S)-3,18-dihydroxy-11-methyl-14-[methyl(phenylmethoxycarbonyl)amino]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;methyl (8S,11R,14S)-18-[(2R)-2-hydroxybutoxy]-3-[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-11-methyl-14-[methyl(phenylmethoxycarbonyl)amino]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;methyl (8S,11R,14S)-11-methyl-14-[methyl(phenylmethoxycarbonyl)amino]-3,18-bis[[(2R)-oxiran-2-yl]methoxy]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;[(2R)-oxiran-2-yl]methyl 3-nitrobenzenesulfonate has a molecular weight of 3259.67 g/mol, XLogP of 17.87, 51 rotatable bonds, 14 hydrogen bond donors, and 51 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-3,18-bis[(2R)-3-amino-2-hydroxypropoxy]-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-N-methyl-4-oxobutanamide;methyl (8S,11R,14S)-3,18-dihydroxy-11-methyl-14-[methyl(phenylmethoxycarbonyl)amino]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;methyl (8S,11R,14S)-18-[(2R)-2-hydroxybutoxy]-3-[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-11-methyl-14-[methyl(phenylmethoxycarbonyl)amino]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;methyl (8S,11R,14S)-11-methyl-14-[methyl(phenylmethoxycarbonyl)amino]-3,18-bis[[(2R)-oxiran-2-yl]methoxy]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;[(2R)-oxiran-2-yl]methyl 3-nitrobenzenesulfonate is sourced from PubChem (CID 162116221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).