[(1S,2R,18R,19R,22S,25R,28R)-22-(2-amino-2-oxoethyl)-18-[tert-butyl(dimethyl)silyl]oxy-5,15-dichloro-19-[[(2S)-2-ethyl-4-methylpentanoyl]amino]-32,35,48-trimethoxy-2,37-dimethyl-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-40-yl]boronic acid

C66H80BCl2N5O15Si — CID 163719848

About [(1S,2R,18R,19R,22S,25R,28R)-22-(2-amino-2-oxoethyl)-18-[tert-butyl(dimethyl)silyl]oxy-5,15-dichloro-19-[[(2S)-2-ethyl-4-methylpentanoyl]amino]-32,35,48-trimethoxy-2,37-dimethyl-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-40-yl]boronic acid

[(1S,2R,18R,19R,22S,25R,28R)-22-(2-amino-2-oxoethyl)-18-[tert-butyl(dimethyl)silyl]oxy-5,15-dichloro-19-[[(2S)-2-ethyl-4-methylpentanoyl]amino]-32,35,48-trimethoxy-2,37-dimethyl-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-40-yl]boronic acid (PubChem CID 163719848) has the molecular formula C66H80BCl2N5O15Si and a molecular weight of 1293.19 g/mol. Its IUPAC name is [(1S,2R,18R,19R,22S,25R,28R)-22-(2-amino-2-oxoethyl)-18-[tert-butyl(dimethyl)silyl]oxy-5,15-dichloro-19-[[(2S)-2-ethyl-4-methylpentanoyl]amino]-32,35,48-trimethoxy-2,37-dimethyl-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-40-yl]boronic acid.

Molecular Properties

• Compound Name: [(1S,2R,18R,19R,22S,25R,28R)-22-(2-amino-2-oxoethyl)-18-[tert-butyl(dimethyl)silyl]oxy-5,15-dichloro-19-[[(2S)-2-ethyl-4-methylpentanoyl]amino]-32,35,48-trimethoxy-2,37-dimethyl-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-40-yl]boronic acid
• PubChem CID: 163719848
• Molecular Formula: C66H80BCl2N5O15Si
• Molecular Weight: 1293.19 g/mol
• Exact Mass: 1291.49
• IUPAC Name: [(1S,2R,18R,19R,22S,25R,28R)-22-(2-amino-2-oxoethyl)-18-[tert-butyl(dimethyl)silyl]oxy-5,15-dichloro-19-[[(2S)-2-ethyl-4-methylpentanoyl]amino]-32,35,48-trimethoxy-2,37-dimethyl-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-40-yl]boronic acid
• SMILES: CC[C@@H](CC(C)C)C(=O)N[C@H]1C(=O)C[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)C[C@H]3C(=O)N[C@H](C(=O)NC(B(O)O)c4cc(C)cc(OC)c4-c4cc3ccc4OC)[C@H](C)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC)Oc2ccc(cc2Cl)[C@H]1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C66H80BCl2N5O15Si/c1-14-35(21-32(2)3)62(78)73-58-46(75)27-40(30-54(70)77)63(79)72-57-39-28-52(60(86-11)53(29-39)88-50-20-17-38(26-45(50)69)59(58)89-90(12,13)66(6,7)8)87-49-19-15-36(25-44(49)68)34(5)56-65(81)74-61(67(82)83)43-22-33(4)23-51(85-10)55(43)42-24-37(16-18-48(42)84-9)41(31-47(57)76)64(80)71-56/h15-20,22-26,28-29,32,34-35,40-41,56-59,61,82-83H,14,21,27,30-31H2,1-13H3,(H2,70,77)(H,71,80)(H,72,79)(H,73,78)(H,74,81)/t34-,35+,40+,41-,56+,57-,58+,59-,61?/m1/s1
• InChIKey: YZEJZEGLJIMYTK-TXGIRIOLSA-N
• XLogP: 10.35
• TPSA: 289.47 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1293.19
LogP ≤ 5	10.35
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,18R,19R,22S,25R,28R)-22-(2-amino-2-oxoethyl)-18-[tert-butyl(dimethyl)silyl]oxy-5,15-dichloro-19-[[(2S)-2-ethyl-4-methylpentanoyl]amino]-32,35,48-trimethoxy-2,37-dimethyl-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-40-yl]boronic acid?

The IUPAC name of [(1S,2R,18R,19R,22S,25R,28R)-22-(2-amino-2-oxoethyl)-18-[tert-butyl(dimethyl)silyl]oxy-5,15-dichloro-19-[[(2S)-2-ethyl-4-methylpentanoyl]amino]-32,35,48-trimethoxy-2,37-dimethyl-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-40-yl]boronic acid (CID 163719848) is [(1S,2R,18R,19R,22S,25R,28R)-22-(2-amino-2-oxoethyl)-18-[tert-butyl(dimethyl)silyl]oxy-5,15-dichloro-19-[[(2S)-2-ethyl-4-methylpentanoyl]amino]-32,35,48-trimethoxy-2,37-dimethyl-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-40-yl]boronic acid.

What is the SMILES notation for [(1S,2R,18R,19R,22S,25R,28R)-22-(2-amino-2-oxoethyl)-18-[tert-butyl(dimethyl)silyl]oxy-5,15-dichloro-19-[[(2S)-2-ethyl-4-methylpentanoyl]amino]-32,35,48-trimethoxy-2,37-dimethyl-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-40-yl]boronic acid?

The canonical SMILES for [(1S,2R,18R,19R,22S,25R,28R)-22-(2-amino-2-oxoethyl)-18-[tert-butyl(dimethyl)silyl]oxy-5,15-dichloro-19-[[(2S)-2-ethyl-4-methylpentanoyl]amino]-32,35,48-trimethoxy-2,37-dimethyl-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-40-yl]boronic acid is CC[C@@H](CC(C)C)C(=O)N[C@H]1C(=O)C[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)C[C@H]3C(=O)N[C@H](C(=O)NC(B(O)O)c4cc(C)cc(OC)c4-c4cc3ccc4OC)[C@H](C)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC)Oc2ccc(cc2Cl)[C@H]1O[Si](C)(C)C(C)(C)C.

What is the InChIKey of [(1S,2R,18R,19R,22S,25R,28R)-22-(2-amino-2-oxoethyl)-18-[tert-butyl(dimethyl)silyl]oxy-5,15-dichloro-19-[[(2S)-2-ethyl-4-methylpentanoyl]amino]-32,35,48-trimethoxy-2,37-dimethyl-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-40-yl]boronic acid?

The InChIKey is YZEJZEGLJIMYTK-TXGIRIOLSA-N. The full InChI is InChI=1S/C66H80BCl2N5O15Si/c1-14-35(21-32(2)3)62(78)73-58-46(75)27-40(30-54(70)77)63(79)72-57-39-28-52(60(86-11)53(29-39)88-50-20-17-38(26-45(50)69)59(58)89-90(12,13)66(6,7)8)87-49-19-15-36(25-44(49)68)34(5)56-65(81)74-61(67(82)83)43-22-33(4)23-51(85-10)55(43)42-24-37(16-18-48(42)84-9)41(31-47(57)76)64(80)71-56/h15-20,22-26,28-29,32,34-35,40-41,56-59,61,82-83H,14,21,27,30-31H2,1-13H3,(H2,70,77)(H,71,80)(H,72,79)(H,73,78)(H,74,81)/t34-,35+,40+,41-,56+,57-,58+,59-,61?/m1/s1.

What are the key properties of [(1S,2R,18R,19R,22S,25R,28R)-22-(2-amino-2-oxoethyl)-18-[tert-butyl(dimethyl)silyl]oxy-5,15-dichloro-19-[[(2S)-2-ethyl-4-methylpentanoyl]amino]-32,35,48-trimethoxy-2,37-dimethyl-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-40-yl]boronic acid?

[(1S,2R,18R,19R,22S,25R,28R)-22-(2-amino-2-oxoethyl)-18-[tert-butyl(dimethyl)silyl]oxy-5,15-dichloro-19-[[(2S)-2-ethyl-4-methylpentanoyl]amino]-32,35,48-trimethoxy-2,37-dimethyl-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-40-yl]boronic acid has a molecular weight of 1293.19 g/mol, XLogP of 10.35, 13 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,18R,19R,22S,25R,28R)-22-(2-amino-2-oxoethyl)-18-[tert-butyl(dimethyl)silyl]oxy-5,15-dichloro-19-[[(2S)-2-ethyl-4-methylpentanoyl]amino]-32,35,48-trimethoxy-2,37-dimethyl-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-40-yl]boronic acid is sourced from PubChem (CID 163719848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).