[(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-2-[tert-butyl(dimethyl)silyl]oxy-5,15-dichloro-32,35,37,48-tetramethoxy-18-methyl-19-[[(2R)-3-methyl-2-(methylamino)butanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-40-yl]boronic acid

C62H75BCl2N8O16Si — CID 162402818

About [(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-2-[tert-butyl(dimethyl)silyl]oxy-5,15-dichloro-32,35,37,48-tetramethoxy-18-methyl-19-[[(2R)-3-methyl-2-(methylamino)butanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-40-yl]boronic acid

[(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-2-[tert-butyl(dimethyl)silyl]oxy-5,15-dichloro-32,35,37,48-tetramethoxy-18-methyl-19-[[(2R)-3-methyl-2-(methylamino)butanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-40-yl]boronic acid (PubChem CID 162402818) has the molecular formula C62H75BCl2N8O16Si and a molecular weight of 1298.13 g/mol. Its IUPAC name is [(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-2-[tert-butyl(dimethyl)silyl]oxy-5,15-dichloro-32,35,37,48-tetramethoxy-18-methyl-19-[[(2R)-3-methyl-2-(methylamino)butanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),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,40S)-22-(2-amino-2-oxoethyl)-2-[tert-butyl(dimethyl)silyl]oxy-5,15-dichloro-32,35,37,48-tetramethoxy-18-methyl-19-[[(2R)-3-methyl-2-(methylamino)butanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-40-yl]boronic acid
• PubChem CID: 162402818
• Molecular Formula: C62H75BCl2N8O16Si
• Molecular Weight: 1298.13 g/mol
• Exact Mass: 1296.45
• IUPAC Name: [(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-2-[tert-butyl(dimethyl)silyl]oxy-5,15-dichloro-32,35,37,48-tetramethoxy-18-methyl-19-[[(2R)-3-methyl-2-(methylamino)butanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-40-yl]boronic acid
• SMILES: CN[C@@H](C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@@H](B(O)O)c4cc(OC)cc(OC)c4-c4cc3ccc4OC)[C@H](O[Si](C)(C)C(C)(C)C)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC)Oc2ccc(cc2Cl)[C@H]1C)C(C)C
• InChI: InChI=1S/C62H75BCl2N8O16Si/c1-28(2)48(67-7)57(76)69-49-29(3)30-14-18-41(37(64)21-30)87-44-23-33-24-45(54(44)86-11)88-42-19-16-32(22-38(42)65)53(89-90(12,13)62(4,5)6)52-61(80)73-55(63(81)82)36-25-34(83-8)26-43(85-10)47(36)35-20-31(15-17-40(35)84-9)50(59(78)72-52)71-60(79)51(33)70-56(75)39(27-46(66)74)68-58(49)77/h14-26,28-29,39,48-53,55,67,81-82H,27H2,1-13H3,(H2,66,74)(H,68,77)(H,69,76)(H,70,75)(H,71,79)(H,72,78)(H,73,80)/t29-,39+,48-,49-,50-,51-,52+,53-,55-/m1/s1
• InChIKey: TYYVYFCPVQJILU-ADTAUZGLSA-N
• XLogP: 6.24
• TPSA: 334.79 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1298.13
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	17

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,40S)-22-(2-amino-2-oxoethyl)-2-[tert-butyl(dimethyl)silyl]oxy-5,15-dichloro-32,35,37,48-tetramethoxy-18-methyl-19-[[(2R)-3-methyl-2-(methylamino)butanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),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,40S)-22-(2-amino-2-oxoethyl)-2-[tert-butyl(dimethyl)silyl]oxy-5,15-dichloro-32,35,37,48-tetramethoxy-18-methyl-19-[[(2R)-3-methyl-2-(methylamino)butanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-40-yl]boronic acid (CID 162402818) is [(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-2-[tert-butyl(dimethyl)silyl]oxy-5,15-dichloro-32,35,37,48-tetramethoxy-18-methyl-19-[[(2R)-3-methyl-2-(methylamino)butanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),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,40S)-22-(2-amino-2-oxoethyl)-2-[tert-butyl(dimethyl)silyl]oxy-5,15-dichloro-32,35,37,48-tetramethoxy-18-methyl-19-[[(2R)-3-methyl-2-(methylamino)butanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),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,40S)-22-(2-amino-2-oxoethyl)-2-[tert-butyl(dimethyl)silyl]oxy-5,15-dichloro-32,35,37,48-tetramethoxy-18-methyl-19-[[(2R)-3-methyl-2-(methylamino)butanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-40-yl]boronic acid is CN[C@@H](C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@@H](B(O)O)c4cc(OC)cc(OC)c4-c4cc3ccc4OC)[C@H](O[Si](C)(C)C(C)(C)C)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC)Oc2ccc(cc2Cl)[C@H]1C)C(C)C.

What is the InChIKey of [(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-2-[tert-butyl(dimethyl)silyl]oxy-5,15-dichloro-32,35,37,48-tetramethoxy-18-methyl-19-[[(2R)-3-methyl-2-(methylamino)butanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-40-yl]boronic acid?

The InChIKey is TYYVYFCPVQJILU-ADTAUZGLSA-N. The full InChI is InChI=1S/C62H75BCl2N8O16Si/c1-28(2)48(67-7)57(76)69-49-29(3)30-14-18-41(37(64)21-30)87-44-23-33-24-45(54(44)86-11)88-42-19-16-32(22-38(42)65)53(89-90(12,13)62(4,5)6)52-61(80)73-55(63(81)82)36-25-34(83-8)26-43(85-10)47(36)35-20-31(15-17-40(35)84-9)50(59(78)72-52)71-60(79)51(33)70-56(75)39(27-46(66)74)68-58(49)77/h14-26,28-29,39,48-53,55,67,81-82H,27H2,1-13H3,(H2,66,74)(H,68,77)(H,69,76)(H,70,75)(H,71,79)(H,72,78)(H,73,80)/t29-,39+,48-,49-,50-,51-,52+,53-,55-/m1/s1.

What are the key properties of [(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-2-[tert-butyl(dimethyl)silyl]oxy-5,15-dichloro-32,35,37,48-tetramethoxy-18-methyl-19-[[(2R)-3-methyl-2-(methylamino)butanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-40-yl]boronic acid?

[(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-2-[tert-butyl(dimethyl)silyl]oxy-5,15-dichloro-32,35,37,48-tetramethoxy-18-methyl-19-[[(2R)-3-methyl-2-(methylamino)butanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-40-yl]boronic acid has a molecular weight of 1298.13 g/mol, XLogP of 6.24, 13 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-2-[tert-butyl(dimethyl)silyl]oxy-5,15-dichloro-32,35,37,48-tetramethoxy-18-methyl-19-[[(2R)-3-methyl-2-(methylamino)butanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-40-yl]boronic acid is sourced from PubChem (CID 162402818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).