tert-butyl 4-[4-[[2-[(1S,2R,18R,19R,22S,28R,40S)-40-[2-(2-adamantyl)acetyl]-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-20,23,26,42,44-pentaoxo-48-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]oxan-2-yl]oxy-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-22-yl]acetyl]carbamoylamino]phenoxy]butanoate

C98H117Cl2N7O28 — CID 58108922

About tert-butyl 4-[4-[[2-[(1S,2R,18R,19R,22S,28R,40S)-40-[2-(2-adamantyl)acetyl]-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-20,23,26,42,44-pentaoxo-48-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]oxan-2-yl]oxy-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-22-yl]acetyl]carbamoylamino]phenoxy]butanoate

tert-butyl 4-[4-[[2-[(1S,2R,18R,19R,22S,28R,40S)-40-[2-(2-adamantyl)acetyl]-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-20,23,26,42,44-pentaoxo-48-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]oxan-2-yl]oxy-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-22-yl]acetyl]carbamoylamino]phenoxy]butanoate (PubChem CID 58108922) has the molecular formula C98H117Cl2N7O28 and a molecular weight of 1911.94 g/mol. Its IUPAC name is tert-butyl 4-[4-[[2-[(1S,2R,18R,19R,22S,28R,40S)-40-[2-(2-adamantyl)acetyl]-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-20,23,26,42,44-pentaoxo-48-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]oxan-2-yl]oxy-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-22-yl]acetyl]carbamoylamino]phenoxy]butanoate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[[2-[(1S,2R,18R,19R,22S,28R,40S)-40-[2-(2-adamantyl)acetyl]-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-20,23,26,42,44-pentaoxo-48-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]oxan-2-yl]oxy-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-22-yl]acetyl]carbamoylamino]phenoxy]butanoate
• PubChem CID: 58108922
• Molecular Formula: C98H117Cl2N7O28
• Molecular Weight: 1911.94 g/mol
• Exact Mass: 1909.73
• IUPAC Name: tert-butyl 4-[4-[[2-[(1S,2R,18R,19R,22S,28R,40S)-40-[2-(2-adamantyl)acetyl]-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-20,23,26,42,44-pentaoxo-48-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]oxan-2-yl]oxy-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-22-yl]acetyl]carbamoylamino]phenoxy]butanoate
• SMILES: CC(C)C[C@H](C(=O)N[C@H]1C(=O)C[C@@H](CC(=O)NC(=O)Nc2ccc(OCCCC(=O)OC(C)(C)C)cc2)C(=O)NC2C(=O)C[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)CC4C5CC6CC(C5)CC4C6)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CCC(=O)OC(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)Oc2ccc(cc2Cl)[C@H]1O)N(C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C98H117Cl2N7O28/c1-45(2)28-64(107(12)95(127)135-98(9,10)11)91(124)105-81-67(111)37-54(40-75(114)102-94(126)101-55-18-20-57(21-19-55)128-27-13-14-76(115)133-96(3,4)5)89(122)103-79-53-38-73(129-70-23-16-49(83(81)117)35-62(70)99)88(132-93-87(121)86(120)85(119)72(131-93)25-26-77(116)134-97(6,7)8)74(39-53)130-71-24-17-50(36-63(71)100)84(118)82-92(125)104-80(69(113)43-58-51-30-46-29-47(32-51)33-52(58)31-46)61-41-56(108)42-66(110)78(61)60-34-48(15-22-65(60)109)59(44-68(79)112)90(123)106-82/h15-24,34-36,38-39,41-42,45-47,51-52,54,58-59,64,72,79-87,93,108-110,117-121H,13-14,25-33,37,40,43-44H2,1-12H3,(H,103,122)(H,104,125)(H,105,124)(H,106,123)(H2,101,102,114,126)/t46?,47?,51?,52?,54-,58?,59+,64+,72+,79?,80-,81-,82-,83+,84+,85+,86-,87+,93-/m0/s1
• InChIKey: QRRKABDDIIWJFL-ZXBSWPNGSA-N
• XLogP: 11.93
• TPSA: 515.94 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 28
• Rotatable Bonds: 21
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1911.94
LogP ≤ 5	11.93
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[2-[(1S,2R,18R,19R,22S,28R,40S)-40-[2-(2-adamantyl)acetyl]-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-20,23,26,42,44-pentaoxo-48-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]oxan-2-yl]oxy-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-22-yl]acetyl]carbamoylamino]phenoxy]butanoate?

The IUPAC name of tert-butyl 4-[4-[[2-[(1S,2R,18R,19R,22S,28R,40S)-40-[2-(2-adamantyl)acetyl]-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-20,23,26,42,44-pentaoxo-48-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]oxan-2-yl]oxy-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-22-yl]acetyl]carbamoylamino]phenoxy]butanoate (CID 58108922) is tert-butyl 4-[4-[[2-[(1S,2R,18R,19R,22S,28R,40S)-40-[2-(2-adamantyl)acetyl]-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-20,23,26,42,44-pentaoxo-48-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]oxan-2-yl]oxy-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-22-yl]acetyl]carbamoylamino]phenoxy]butanoate.

What is the SMILES notation for tert-butyl 4-[4-[[2-[(1S,2R,18R,19R,22S,28R,40S)-40-[2-(2-adamantyl)acetyl]-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-20,23,26,42,44-pentaoxo-48-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]oxan-2-yl]oxy-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-22-yl]acetyl]carbamoylamino]phenoxy]butanoate?

The canonical SMILES for tert-butyl 4-[4-[[2-[(1S,2R,18R,19R,22S,28R,40S)-40-[2-(2-adamantyl)acetyl]-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-20,23,26,42,44-pentaoxo-48-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]oxan-2-yl]oxy-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-22-yl]acetyl]carbamoylamino]phenoxy]butanoate is CC(C)C[C@H](C(=O)N[C@H]1C(=O)C[C@@H](CC(=O)NC(=O)Nc2ccc(OCCCC(=O)OC(C)(C)C)cc2)C(=O)NC2C(=O)C[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)CC4C5CC6CC(C5)CC4C6)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CCC(=O)OC(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)Oc2ccc(cc2Cl)[C@H]1O)N(C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 4-[4-[[2-[(1S,2R,18R,19R,22S,28R,40S)-40-[2-(2-adamantyl)acetyl]-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-20,23,26,42,44-pentaoxo-48-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]oxan-2-yl]oxy-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-22-yl]acetyl]carbamoylamino]phenoxy]butanoate?

The InChIKey is QRRKABDDIIWJFL-ZXBSWPNGSA-N. The full InChI is InChI=1S/C98H117Cl2N7O28/c1-45(2)28-64(107(12)95(127)135-98(9,10)11)91(124)105-81-67(111)37-54(40-75(114)102-94(126)101-55-18-20-57(21-19-55)128-27-13-14-76(115)133-96(3,4)5)89(122)103-79-53-38-73(129-70-23-16-49(83(81)117)35-62(70)99)88(132-93-87(121)86(120)85(119)72(131-93)25-26-77(116)134-97(6,7)8)74(39-53)130-71-24-17-50(36-63(71)100)84(118)82-92(125)104-80(69(113)43-58-51-30-46-29-47(32-51)33-52(58)31-46)61-41-56(108)42-66(110)78(61)60-34-48(15-22-65(60)109)59(44-68(79)112)90(123)106-82/h15-24,34-36,38-39,41-42,45-47,51-52,54,58-59,64,72,79-87,93,108-110,117-121H,13-14,25-33,37,40,43-44H2,1-12H3,(H,103,122)(H,104,125)(H,105,124)(H,106,123)(H2,101,102,114,126)/t46?,47?,51?,52?,54-,58?,59+,64+,72+,79?,80-,81-,82-,83+,84+,85+,86-,87+,93-/m0/s1.

What are the key properties of tert-butyl 4-[4-[[2-[(1S,2R,18R,19R,22S,28R,40S)-40-[2-(2-adamantyl)acetyl]-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-20,23,26,42,44-pentaoxo-48-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]oxan-2-yl]oxy-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-22-yl]acetyl]carbamoylamino]phenoxy]butanoate?

tert-butyl 4-[4-[[2-[(1S,2R,18R,19R,22S,28R,40S)-40-[2-(2-adamantyl)acetyl]-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-20,23,26,42,44-pentaoxo-48-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]oxan-2-yl]oxy-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-22-yl]acetyl]carbamoylamino]phenoxy]butanoate has a molecular weight of 1911.94 g/mol, XLogP of 11.93, 21 rotatable bonds, 14 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[[2-[(1S,2R,18R,19R,22S,28R,40S)-40-[2-(2-adamantyl)acetyl]-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-20,23,26,42,44-pentaoxo-48-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]oxan-2-yl]oxy-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-22-yl]acetyl]carbamoylamino]phenoxy]butanoate is sourced from PubChem (CID 58108922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).