tert-butyl N-[(1S,2R,19R,25R,28R)-2-[tert-butyl(dimethyl)silyl]oxy-5,15-dichloro-32,35,37,48-tetramethoxy-40-(2-methoxyethoxymethoxymethyl)-22-[3-methoxy-5-[2-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]phenyl]-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-19-yl]carbamate

C83H99Cl2N7O22Si — CID 177418336

About tert-butyl N-[(1S,2R,19R,25R,28R)-2-[tert-butyl(dimethyl)silyl]oxy-5,15-dichloro-32,35,37,48-tetramethoxy-40-(2-methoxyethoxymethoxymethyl)-22-[3-methoxy-5-[2-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]phenyl]-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-19-yl]carbamate

tert-butyl N-[(1S,2R,19R,25R,28R)-2-[tert-butyl(dimethyl)silyl]oxy-5,15-dichloro-32,35,37,48-tetramethoxy-40-(2-methoxyethoxymethoxymethyl)-22-[3-methoxy-5-[2-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]phenyl]-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-19-yl]carbamate (PubChem CID 177418336) has the molecular formula C83H99Cl2N7O22Si and a molecular weight of 1645.72 g/mol. Its IUPAC name is tert-butyl N-[(1S,2R,19R,25R,28R)-2-[tert-butyl(dimethyl)silyl]oxy-5,15-dichloro-32,35,37,48-tetramethoxy-40-(2-methoxyethoxymethoxymethyl)-22-[3-methoxy-5-[2-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]phenyl]-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-19-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S,2R,19R,25R,28R)-2-[tert-butyl(dimethyl)silyl]oxy-5,15-dichloro-32,35,37,48-tetramethoxy-40-(2-methoxyethoxymethoxymethyl)-22-[3-methoxy-5-[2-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]phenyl]-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-19-yl]carbamate
• PubChem CID: 177418336
• Molecular Formula: C83H99Cl2N7O22Si
• Molecular Weight: 1645.72 g/mol
• Exact Mass: 1643.60
• IUPAC Name: tert-butyl N-[(1S,2R,19R,25R,28R)-2-[tert-butyl(dimethyl)silyl]oxy-5,15-dichloro-32,35,37,48-tetramethoxy-40-(2-methoxyethoxymethoxymethyl)-22-[3-methoxy-5-[2-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]phenyl]-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-19-yl]carbamate
• SMILES: COCCOCOCC1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)C(c4cc(OC)cc(Oc5cc(CNC(=O)OC(C)(C)C)ccc5OC)c4)NC(=O)[C@H](NC(=O)OC(C)(C)C)Cc4ccc(c(Cl)c4)Oc4cc3cc(c4OC)Oc3ccc(cc3Cl)[C@H]2O[Si](C)(C)C(C)(C)C)c2ccc(OC)c(c2)-c2c(OC)cc(OC)cc21
• InChI: InChI=1S/C83H99Cl2N7O22Si/c1-81(2,3)112-79(98)86-41-45-20-24-62(104-14)63(31-45)109-52-33-48(32-50(38-52)101-11)69-76(95)91-70-49-36-65(110-60-23-19-44(29-55(60)84)30-57(74(93)89-69)88-80(99)113-82(4,5)6)73(106-16)66(37-49)111-61-26-22-47(35-56(61)85)72(114-115(17,18)83(7,8)9)71-78(97)87-58(42-108-43-107-28-27-100-10)53-39-51(102-12)40-64(105-15)67(53)54-34-46(21-25-59(54)103-13)68(75(94)92-71)90-77(70)96/h19-26,29,31-40,57-58,68-72H,27-28,30,41-43H2,1-18H3,(H,86,98)(H,87,97)(H,88,99)(H,89,93)(H,90,96)(H,91,95)(H,92,94)/t57-,58?,68-,69?,70-,71+,72-/m1/s1
• InChIKey: NJPDWSAKAKXXQZ-RKCZLADBSA-N
• XLogP: 13.80
• TPSA: 342.15 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 22
• Rotatable Bonds: 21
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1645.72
LogP ≤ 5	13.80
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2R,19R,25R,28R)-2-[tert-butyl(dimethyl)silyl]oxy-5,15-dichloro-32,35,37,48-tetramethoxy-40-(2-methoxyethoxymethoxymethyl)-22-[3-methoxy-5-[2-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]phenyl]-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-19-yl]carbamate?

The IUPAC name of tert-butyl N-[(1S,2R,19R,25R,28R)-2-[tert-butyl(dimethyl)silyl]oxy-5,15-dichloro-32,35,37,48-tetramethoxy-40-(2-methoxyethoxymethoxymethyl)-22-[3-methoxy-5-[2-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]phenyl]-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-19-yl]carbamate (CID 177418336) is tert-butyl N-[(1S,2R,19R,25R,28R)-2-[tert-butyl(dimethyl)silyl]oxy-5,15-dichloro-32,35,37,48-tetramethoxy-40-(2-methoxyethoxymethoxymethyl)-22-[3-methoxy-5-[2-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]phenyl]-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-19-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S,2R,19R,25R,28R)-2-[tert-butyl(dimethyl)silyl]oxy-5,15-dichloro-32,35,37,48-tetramethoxy-40-(2-methoxyethoxymethoxymethyl)-22-[3-methoxy-5-[2-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]phenyl]-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-19-yl]carbamate?

The canonical SMILES for tert-butyl N-[(1S,2R,19R,25R,28R)-2-[tert-butyl(dimethyl)silyl]oxy-5,15-dichloro-32,35,37,48-tetramethoxy-40-(2-methoxyethoxymethoxymethyl)-22-[3-methoxy-5-[2-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]phenyl]-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-19-yl]carbamate is COCCOCOCC1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)C(c4cc(OC)cc(Oc5cc(CNC(=O)OC(C)(C)C)ccc5OC)c4)NC(=O)[C@H](NC(=O)OC(C)(C)C)Cc4ccc(c(Cl)c4)Oc4cc3cc(c4OC)Oc3ccc(cc3Cl)[C@H]2O[Si](C)(C)C(C)(C)C)c2ccc(OC)c(c2)-c2c(OC)cc(OC)cc21.

What is the InChIKey of tert-butyl N-[(1S,2R,19R,25R,28R)-2-[tert-butyl(dimethyl)silyl]oxy-5,15-dichloro-32,35,37,48-tetramethoxy-40-(2-methoxyethoxymethoxymethyl)-22-[3-methoxy-5-[2-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]phenyl]-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-19-yl]carbamate?

The InChIKey is NJPDWSAKAKXXQZ-RKCZLADBSA-N. The full InChI is InChI=1S/C83H99Cl2N7O22Si/c1-81(2,3)112-79(98)86-41-45-20-24-62(104-14)63(31-45)109-52-33-48(32-50(38-52)101-11)69-76(95)91-70-49-36-65(110-60-23-19-44(29-55(60)84)30-57(74(93)89-69)88-80(99)113-82(4,5)6)73(106-16)66(37-49)111-61-26-22-47(35-56(61)85)72(114-115(17,18)83(7,8)9)71-78(97)87-58(42-108-43-107-28-27-100-10)53-39-51(102-12)40-64(105-15)67(53)54-34-46(21-25-59(54)103-13)68(75(94)92-71)90-77(70)96/h19-26,29,31-40,57-58,68-72H,27-28,30,41-43H2,1-18H3,(H,86,98)(H,87,97)(H,88,99)(H,89,93)(H,90,96)(H,91,95)(H,92,94)/t57-,58?,68-,69?,70-,71+,72-/m1/s1.

What are the key properties of tert-butyl N-[(1S,2R,19R,25R,28R)-2-[tert-butyl(dimethyl)silyl]oxy-5,15-dichloro-32,35,37,48-tetramethoxy-40-(2-methoxyethoxymethoxymethyl)-22-[3-methoxy-5-[2-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]phenyl]-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-19-yl]carbamate?

tert-butyl N-[(1S,2R,19R,25R,28R)-2-[tert-butyl(dimethyl)silyl]oxy-5,15-dichloro-32,35,37,48-tetramethoxy-40-(2-methoxyethoxymethoxymethyl)-22-[3-methoxy-5-[2-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]phenyl]-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-19-yl]carbamate has a molecular weight of 1645.72 g/mol, XLogP of 13.80, 21 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S,2R,19R,25R,28R)-2-[tert-butyl(dimethyl)silyl]oxy-5,15-dichloro-32,35,37,48-tetramethoxy-40-(2-methoxyethoxymethoxymethyl)-22-[3-methoxy-5-[2-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]phenyl]-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-19-yl]carbamate is sourced from PubChem (CID 177418336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).