butane;tert-butyl 2-[(2R,11S,14S,18E)-2,17,17-trimethyl-4,10,13,16-tetraoxo-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaen-11-yl]acetate;(2R,11S,14S,18E)-11-(1H-imidazol-5-ylmethyl)-2,17,17-trimethyl-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone;(2R,11S,14S,18E)-2,17,17-trimethyl-14-propan-2-yl-11-[(1-tritylimidazol-4-yl)methyl]-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone;2-[(2R,11S,14S,18E)-2,17,17-trimethyl-4,10,13,16-tetraoxo-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaen-11-yl]acetic acid

C167H222N24O24 — CID 158106095

IUPACbutane;tert-butyl 2-[(2R,11S,14S,18E)-2,17,17-trimethyl-4,10,13,16-tetraoxo-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaen-11-yl]acetate;(2R,11S,14S,18E)-11-(1H-imidazol-5-ylmethyl)-2,17,17-trimethyl-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone;(2R,11S,14S,18E)-2,17,17-trimethyl-14-propan-2-yl-11-[(1-tritylimidazol-4-yl)methyl]-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone;2-[(2R,11S,14S,18E)-2,17,17-trimethyl-4,10,13,16-tetraoxo-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaen-11-yl]acetic acid
SMILESCC(C)[C@@H]1NC(=O)C(C)(C)/C=C/c2ccc3ccc(nc3c2)[C@@H](C)OC(=O)C2CCCN(N2)C(=O)[C@H](CC(=O)O)NC1=O.CC(C)[C@@H]1NC(=O)C(C)(C)/C=C/c2ccc3ccc(nc3c2)[C@@H](C)OC(=O)C2CCCN(N2)C(=O)[C@H](CC(=O)OC(C)(C)C)NC1=O.CC(C)[C@@H]1NC(=O)C(C)(C)/C=C/c2ccc3ccc(nc3c2)[C@@H](C)OC(=O)C2CCCN(N2)C(=O)[C@H](Cc2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)NC1=O.CC(C)[C@@H]1NC(=O)C(C)(C)/C=C/c2ccc3ccc(nc3c2)[C@@H](C)OC(=O)C2CCCN(N2)C(=O)[C@H](Cc2cnc[nH]2)NC1=O.CCCC.CCCC.CCCC.CCCC
InChIInChI=1S/C52H55N7O5.C35H47N5O7.C33H41N7O5.C31H39N5O7.4C4H10/c1-34(2)46-47(60)55-45(31-41-32-58(33-53-41)52(38-16-9-6-10-17-38,39-18-11-7-12-19-39)40-20-13-8-14-21-40)48(61)59-29-15-22-43(57-59)49(62)64-35(3)42-26-25-37-24-23-36(30-44(37)54-42)27-28-51(4,5)50(63)56-46;1-20(2)29-30(42)37-27(19-28(41)47-34(4,5)6)31(43)40-17-9-10-25(39-40)32(44)46-21(3)24-14-13-23-12-11-22(18-26(23)36-24)15-16-35(7,8)33(45)38-29;1-19(2)28-29(41)37-27(16-23-17-34-18-35-23)30(42)40-14-6-7-25(39-40)31(43)45-20(3)24-11-10-22-9-8-21(15-26(22)36-24)12-13-33(4,5)32(44)38-28;1-17(2)26-27(39)33-24(16-25(37)38)28(40)36-14-6-7-22(35-36)29(41)43-18(3)21-11-10-20-9-8-19(15-23(20)32-21)12-13-31(4,5)30(42)34-26;4*1-3-4-2/h6-14,16-21,23-28,30,32-35,43,45-46,57H,15,22,29,31H2,1-5H3,(H,55,60)(H,56,63);11-16,18,20-21,25,27,29,39H,9-10,17,19H2,1-8H3,(H,37,42)(H,38,45);8-13,15,17-20,25,27-28,39H,6-7,14,16H2,1-5H3,(H,34,35)(H,37,41)(H,38,44);8-13,15,17-18,22,24,26,35H,6-7,14,16H2,1-5H3,(H,33,39)(H,34,42)(H,37,38);4*3-4H2,1-2H3/b28-27+;16-15+;2*13-12+;;;;/t35-,43?,45+,46+;21-,25?,27+,29+;20-,25?,27+,28+;18-,22?,24+,26+;;;;/m1111..../s1
InChIKeyFPVRUGBATJYKAW-KQOLFGTRSA-N
MW2949.76 g/mol
LogP23.73
Rot. Bonds20

About butane;tert-butyl 2-[(2R,11S,14S,18E)-2,17,17-trimethyl-4,10,13,16-tetraoxo-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaen-11-yl]acetate;(2R,11S,14S,18E)-11-(1H-imidazol-5-ylmethyl)-2,17,17-trimethyl-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone;(2R,11S,14S,18E)-2,17,17-trimethyl-14-propan-2-yl-11-[(1-tritylimidazol-4-yl)methyl]-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone;2-[(2R,11S,14S,18E)-2,17,17-trimethyl-4,10,13,16-tetraoxo-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaen-11-yl]acetic acid

butane;tert-butyl 2-[(2R,11S,14S,18E)-2,17,17-trimethyl-4,10,13,16-tetraoxo-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaen-11-yl]acetate;(2R,11S,14S,18E)-11-(1H-imidazol-5-ylmethyl)-2,17,17-trimethyl-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone;(2R,11S,14S,18E)-2,17,17-trimethyl-14-propan-2-yl-11-[(1-tritylimidazol-4-yl)methyl]-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone;2-[(2R,11S,14S,18E)-2,17,17-trimethyl-4,10,13,16-tetraoxo-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaen-11-yl]acetic acid (PubChem CID 158106095) has the molecular formula C167H222N24O24 and a molecular weight of 2949.76 g/mol. Its IUPAC name is butane;tert-butyl 2-[(2R,11S,14S,18E)-2,17,17-trimethyl-4,10,13,16-tetraoxo-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaen-11-yl]acetate;(2R,11S,14S,18E)-11-(1H-imidazol-5-ylmethyl)-2,17,17-trimethyl-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone;(2R,11S,14S,18E)-2,17,17-trimethyl-14-propan-2-yl-11-[(1-tritylimidazol-4-yl)methyl]-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone;2-[(2R,11S,14S,18E)-2,17,17-trimethyl-4,10,13,16-tetraoxo-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaen-11-yl]acetic acid.

Molecular Properties

Compound Namebutane;tert-butyl 2-[(2R,11S,14S,18E)-2,17,17-trimethyl-4,10,13,16-tetraoxo-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaen-11-yl]acetate;(2R,11S,14S,18E)-11-(1H-imidazol-5-ylmethyl)-2,17,17-trimethyl-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone;(2R,11S,14S,18E)-2,17,17-trimethyl-14-propan-2-yl-11-[(1-tritylimidazol-4-yl)methyl]-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone;2-[(2R,11S,14S,18E)-2,17,17-trimethyl-4,10,13,16-tetraoxo-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaen-11-yl]acetic acid
PubChem CID158106095
Molecular FormulaC167H222N24O24
Molecular Weight2949.76 g/mol
Exact Mass2947.69
IUPAC Namebutane;tert-butyl 2-[(2R,11S,14S,18E)-2,17,17-trimethyl-4,10,13,16-tetraoxo-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaen-11-yl]acetate;(2R,11S,14S,18E)-11-(1H-imidazol-5-ylmethyl)-2,17,17-trimethyl-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone;(2R,11S,14S,18E)-2,17,17-trimethyl-14-propan-2-yl-11-[(1-tritylimidazol-4-yl)methyl]-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone;2-[(2R,11S,14S,18E)-2,17,17-trimethyl-4,10,13,16-tetraoxo-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaen-11-yl]acetic acid
SMILESCC(C)[C@@H]1NC(=O)C(C)(C)/C=C/c2ccc3ccc(nc3c2)[C@@H](C)OC(=O)C2CCCN(N2)C(=O)[C@H](CC(=O)O)NC1=O.CC(C)[C@@H]1NC(=O)C(C)(C)/C=C/c2ccc3ccc(nc3c2)[C@@H](C)OC(=O)C2CCCN(N2)C(=O)[C@H](CC(=O)OC(C)(C)C)NC1=O.CC(C)[C@@H]1NC(=O)C(C)(C)/C=C/c2ccc3ccc(nc3c2)[C@@H](C)OC(=O)C2CCCN(N2)C(=O)[C@H](Cc2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)NC1=O.CC(C)[C@@H]1NC(=O)C(C)(C)/C=C/c2ccc3ccc(nc3c2)[C@@H](C)OC(=O)C2CCCN(N2)C(=O)[C@H](Cc2cnc[nH]2)NC1=O.CCCC.CCCC.CCCC.CCCC
InChIInChI=1S/C52H55N7O5.C35H47N5O7.C33H41N7O5.C31H39N5O7.4C4H10/c1-34(2)46-47(60)55-45(31-41-32-58(33-53-41)52(38-16-9-6-10-17-38,39-18-11-7-12-19-39)40-20-13-8-14-21-40)48(61)59-29-15-22-43(57-59)49(62)64-35(3)42-26-25-37-24-23-36(30-44(37)54-42)27-28-51(4,5)50(63)56-46;1-20(2)29-30(42)37-27(19-28(41)47-34(4,5)6)31(43)40-17-9-10-25(39-40)32(44)46-21(3)24-14-13-23-12-11-22(18-26(23)36-24)15-16-35(7,8)33(45)38-29;1-19(2)28-29(41)37-27(16-23-17-34-18-35-23)30(42)40-14-6-7-25(39-40)31(43)45-20(3)24-11-10-22-9-8-21(15-26(22)36-24)12-13-33(4,5)32(44)38-28;1-17(2)26-27(39)33-24(16-25(37)38)28(40)36-14-6-7-22(35-36)29(41)43-18(3)21-11-10-20-9-8-19(15-23(20)32-21)12-13-31(4,5)30(42)34-26;4*1-3-4-2/h6-14,16-21,23-28,30,32-35,43,45-46,57H,15,22,29,31H2,1-5H3,(H,55,60)(H,56,63);11-16,18,20-21,25,27,29,39H,9-10,17,19H2,1-8H3,(H,37,42)(H,38,45);8-13,15,17-20,25,27-28,39H,6-7,14,16H2,1-5H3,(H,34,35)(H,37,41)(H,38,44);8-13,15,17-18,22,24,26,35H,6-7,14,16H2,1-5H3,(H,33,39)(H,34,42)(H,37,38);4*3-4H2,1-2H3/b28-27+;16-15+;2*13-12+;;;;/t35-,43?,45+,46+;21-,25?,27+,29+;20-,25?,27+,28+;18-,22?,24+,26+;;;;/m1111..../s1
InChIKeyFPVRUGBATJYKAW-KQOLFGTRSA-N
XLogP23.73
TPSA629.02 Ų
H-Bond Donors14
H-Bond Acceptors34
Rotatable Bonds20
Heavy Atoms215
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002949.76
LogP ≤ 523.73
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze butane;tert-butyl 2-[(2R,11S,14S,18E)-2,17,17-trimethyl-4,10,13,16-tetraoxo-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaen-11-yl]acetate;(2R,11S,14S,18E)-11-(1H-imidazol-5-ylmethyl)-2,17,17-trimethyl-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone;(2R,11S,14S,18E)-2,17,17-trimethyl-14-propan-2-yl-11-[(1-tritylimidazol-4-yl)methyl]-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone;2-[(2R,11S,14S,18E)-2,17,17-trimethyl-4,10,13,16-tetraoxo-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaen-11-yl]acetic acid with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of butane;tert-butyl 2-[(2R,11S,14S,18E)-2,17,17-trimethyl-4,10,13,16-tetraoxo-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaen-11-yl]acetate;(2R,11S,14S,18E)-11-(1H-imidazol-5-ylmethyl)-2,17,17-trimethyl-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone;(2R,11S,14S,18E)-2,17,17-trimethyl-14-propan-2-yl-11-[(1-tritylimidazol-4-yl)methyl]-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone;2-[(2R,11S,14S,18E)-2,17,17-trimethyl-4,10,13,16-tetraoxo-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaen-11-yl]acetic acid?
The IUPAC name of butane;tert-butyl 2-[(2R,11S,14S,18E)-2,17,17-trimethyl-4,10,13,16-tetraoxo-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaen-11-yl]acetate;(2R,11S,14S,18E)-11-(1H-imidazol-5-ylmethyl)-2,17,17-trimethyl-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone;(2R,11S,14S,18E)-2,17,17-trimethyl-14-propan-2-yl-11-[(1-tritylimidazol-4-yl)methyl]-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone;2-[(2R,11S,14S,18E)-2,17,17-trimethyl-4,10,13,16-tetraoxo-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaen-11-yl]acetic acid (CID 158106095) is butane;tert-butyl 2-[(2R,11S,14S,18E)-2,17,17-trimethyl-4,10,13,16-tetraoxo-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaen-11-yl]acetate;(2R,11S,14S,18E)-11-(1H-imidazol-5-ylmethyl)-2,17,17-trimethyl-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone;(2R,11S,14S,18E)-2,17,17-trimethyl-14-propan-2-yl-11-[(1-tritylimidazol-4-yl)methyl]-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone;2-[(2R,11S,14S,18E)-2,17,17-trimethyl-4,10,13,16-tetraoxo-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaen-11-yl]acetic acid.
What is the SMILES notation for butane;tert-butyl 2-[(2R,11S,14S,18E)-2,17,17-trimethyl-4,10,13,16-tetraoxo-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaen-11-yl]acetate;(2R,11S,14S,18E)-11-(1H-imidazol-5-ylmethyl)-2,17,17-trimethyl-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone;(2R,11S,14S,18E)-2,17,17-trimethyl-14-propan-2-yl-11-[(1-tritylimidazol-4-yl)methyl]-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone;2-[(2R,11S,14S,18E)-2,17,17-trimethyl-4,10,13,16-tetraoxo-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaen-11-yl]acetic acid?
The canonical SMILES for butane;tert-butyl 2-[(2R,11S,14S,18E)-2,17,17-trimethyl-4,10,13,16-tetraoxo-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaen-11-yl]acetate;(2R,11S,14S,18E)-11-(1H-imidazol-5-ylmethyl)-2,17,17-trimethyl-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone;(2R,11S,14S,18E)-2,17,17-trimethyl-14-propan-2-yl-11-[(1-tritylimidazol-4-yl)methyl]-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone;2-[(2R,11S,14S,18E)-2,17,17-trimethyl-4,10,13,16-tetraoxo-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaen-11-yl]acetic acid is CC(C)[C@@H]1NC(=O)C(C)(C)/C=C/c2ccc3ccc(nc3c2)[C@@H](C)OC(=O)C2CCCN(N2)C(=O)[C@H](CC(=O)O)NC1=O.CC(C)[C@@H]1NC(=O)C(C)(C)/C=C/c2ccc3ccc(nc3c2)[C@@H](C)OC(=O)C2CCCN(N2)C(=O)[C@H](CC(=O)OC(C)(C)C)NC1=O.CC(C)[C@@H]1NC(=O)C(C)(C)/C=C/c2ccc3ccc(nc3c2)[C@@H](C)OC(=O)C2CCCN(N2)C(=O)[C@H](Cc2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)NC1=O.CC(C)[C@@H]1NC(=O)C(C)(C)/C=C/c2ccc3ccc(nc3c2)[C@@H](C)OC(=O)C2CCCN(N2)C(=O)[C@H](Cc2cnc[nH]2)NC1=O.CCCC.CCCC.CCCC.CCCC.
What is the InChIKey of butane;tert-butyl 2-[(2R,11S,14S,18E)-2,17,17-trimethyl-4,10,13,16-tetraoxo-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaen-11-yl]acetate;(2R,11S,14S,18E)-11-(1H-imidazol-5-ylmethyl)-2,17,17-trimethyl-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone;(2R,11S,14S,18E)-2,17,17-trimethyl-14-propan-2-yl-11-[(1-tritylimidazol-4-yl)methyl]-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone;2-[(2R,11S,14S,18E)-2,17,17-trimethyl-4,10,13,16-tetraoxo-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaen-11-yl]acetic acid?
The InChIKey is FPVRUGBATJYKAW-KQOLFGTRSA-N. The full InChI is InChI=1S/C52H55N7O5.C35H47N5O7.C33H41N7O5.C31H39N5O7.4C4H10/c1-34(2)46-47(60)55-45(31-41-32-58(33-53-41)52(38-16-9-6-10-17-38,39-18-11-7-12-19-39)40-20-13-8-14-21-40)48(61)59-29-15-22-43(57-59)49(62)64-35(3)42-26-25-37-24-23-36(30-44(37)54-42)27-28-51(4,5)50(63)56-46;1-20(2)29-30(42)37-27(19-28(41)47-34(4,5)6)31(43)40-17-9-10-25(39-40)32(44)46-21(3)24-14-13-23-12-11-22(18-26(23)36-24)15-16-35(7,8)33(45)38-29;1-19(2)28-29(41)37-27(16-23-17-34-18-35-23)30(42)40-14-6-7-25(39-40)31(43)45-20(3)24-11-10-22-9-8-21(15-26(22)36-24)12-13-33(4,5)32(44)38-28;1-17(2)26-27(39)33-24(16-25(37)38)28(40)36-14-6-7-22(35-36)29(41)43-18(3)21-11-10-20-9-8-19(15-23(20)32-21)12-13-31(4,5)30(42)34-26;4*1-3-4-2/h6-14,16-21,23-28,30,32-35,43,45-46,57H,15,22,29,31H2,1-5H3,(H,55,60)(H,56,63);11-16,18,20-21,25,27,29,39H,9-10,17,19H2,1-8H3,(H,37,42)(H,38,45);8-13,15,17-20,25,27-28,39H,6-7,14,16H2,1-5H3,(H,34,35)(H,37,41)(H,38,44);8-13,15,17-18,22,24,26,35H,6-7,14,16H2,1-5H3,(H,33,39)(H,34,42)(H,37,38);4*3-4H2,1-2H3/b28-27+;16-15+;2*13-12+;;;;/t35-,43?,45+,46+;21-,25?,27+,29+;20-,25?,27+,28+;18-,22?,24+,26+;;;;/m1111..../s1.
What are the key properties of butane;tert-butyl 2-[(2R,11S,14S,18E)-2,17,17-trimethyl-4,10,13,16-tetraoxo-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaen-11-yl]acetate;(2R,11S,14S,18E)-11-(1H-imidazol-5-ylmethyl)-2,17,17-trimethyl-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone;(2R,11S,14S,18E)-2,17,17-trimethyl-14-propan-2-yl-11-[(1-tritylimidazol-4-yl)methyl]-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone;2-[(2R,11S,14S,18E)-2,17,17-trimethyl-4,10,13,16-tetraoxo-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaen-11-yl]acetic acid?
butane;tert-butyl 2-[(2R,11S,14S,18E)-2,17,17-trimethyl-4,10,13,16-tetraoxo-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaen-11-yl]acetate;(2R,11S,14S,18E)-11-(1H-imidazol-5-ylmethyl)-2,17,17-trimethyl-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone;(2R,11S,14S,18E)-2,17,17-trimethyl-14-propan-2-yl-11-[(1-tritylimidazol-4-yl)methyl]-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone;2-[(2R,11S,14S,18E)-2,17,17-trimethyl-4,10,13,16-tetraoxo-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaen-11-yl]acetic acid has a molecular weight of 2949.76 g/mol, XLogP of 23.73, 20 rotatable bonds, 14 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for butane;tert-butyl 2-[(2R,11S,14S,18E)-2,17,17-trimethyl-4,10,13,16-tetraoxo-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaen-11-yl]acetate;(2R,11S,14S,18E)-11-(1H-imidazol-5-ylmethyl)-2,17,17-trimethyl-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone;(2R,11S,14S,18E)-2,17,17-trimethyl-14-propan-2-yl-11-[(1-tritylimidazol-4-yl)methyl]-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone;2-[(2R,11S,14S,18E)-2,17,17-trimethyl-4,10,13,16-tetraoxo-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaen-11-yl]acetic acid is sourced from PubChem (CID 158106095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).