tert-butyl N-[(2R)-1-[[(1R,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-5,15-dichloro-2,18,32,35,37-pentahydroxy-22-[2-(octylcarbamoylamino)-2-oxoethyl]-20,23,26,42,44-pentaoxo-48-[3,4,5-trihydroxy-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]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-19-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate

C91H114Cl2N8O25 — CID 160858374

About tert-butyl N-[(2R)-1-[[(1R,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-5,15-dichloro-2,18,32,35,37-pentahydroxy-22-[2-(octylcarbamoylamino)-2-oxoethyl]-20,23,26,42,44-pentaoxo-48-[3,4,5-trihydroxy-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]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-19-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate

tert-butyl N-[(2R)-1-[[(1R,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-5,15-dichloro-2,18,32,35,37-pentahydroxy-22-[2-(octylcarbamoylamino)-2-oxoethyl]-20,23,26,42,44-pentaoxo-48-[3,4,5-trihydroxy-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]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-19-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate (PubChem CID 160858374) has the molecular formula C91H114Cl2N8O25 and a molecular weight of 1790.85 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[[(1R,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-5,15-dichloro-2,18,32,35,37-pentahydroxy-22-[2-(octylcarbamoylamino)-2-oxoethyl]-20,23,26,42,44-pentaoxo-48-[3,4,5-trihydroxy-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]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-19-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2R)-1-[[(1R,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-5,15-dichloro-2,18,32,35,37-pentahydroxy-22-[2-(octylcarbamoylamino)-2-oxoethyl]-20,23,26,42,44-pentaoxo-48-[3,4,5-trihydroxy-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]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-19-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate
• PubChem CID: 160858374
• Molecular Formula: C91H114Cl2N8O25
• Molecular Weight: 1790.85 g/mol
• Exact Mass: 1788.73
• IUPAC Name: tert-butyl N-[(2R)-1-[[(1R,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-5,15-dichloro-2,18,32,35,37-pentahydroxy-22-[2-(octylcarbamoylamino)-2-oxoethyl]-20,23,26,42,44-pentaoxo-48-[3,4,5-trihydroxy-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]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-19-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate
• SMILES: CCCCCCCCNC(=O)NC(=O)C[C@@H]1CC(=O)[C@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)OC(C)(C)C)[C@H](O)c2ccc(c(Cl)c2)Oc2cc3cc(c2OC2OC(CNC(=O)OC(C)(C)C)C(O)C(O)C2O)Oc2ccc(cc2Cl)[C@@H](O)[C@H]2NC(=O)[C@H](CC(=O)[C@@H]3NC1=O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@@H](C(=O)CC1C3CC4CC(C3)CC1C4)NC2=O
• InChI: InChI=1S/C91H114Cl2N8O25/c1-11-12-13-14-15-16-23-94-87(118)96-70(108)36-51-33-62(105)74(99-84(116)59(24-42(2)3)101(10)89(120)126-91(7,8)9)76(109)46-18-21-65(57(92)31-46)121-67-34-50-35-68(81(67)124-86-80(113)79(112)78(111)69(123-86)41-95-88(119)125-90(4,5)6)122-66-22-19-47(32-58(66)93)77(110)75-85(117)98-73(64(107)39-53-48-26-43-25-44(28-48)29-49(53)27-43)56-37-52(102)38-61(104)71(56)55-30-45(17-20-60(55)103)54(83(115)100-75)40-63(106)72(50)97-82(51)114/h17-22,30-32,34-35,37-38,42-44,48-49,51,53-54,59,69,72-80,86,102-104,109-113H,11-16,23-29,33,36,39-41H2,1-10H3,(H,95,119)(H,97,114)(H,98,117)(H,99,116)(H,100,115)(H2,94,96,108,118)/t43?,44?,48?,49?,51-,53?,54+,59+,69?,72+,73-,74-,75+,76+,77+,78?,79?,80?,86?/m0/s1
• InChIKey: SKDWHHMVRHRHKR-JQYQXMETSA-N
• XLogP: 10.67
• TPSA: 492.44 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 25
• Rotatable Bonds: 21
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1790.85
LogP ≤ 5	10.67
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[[(1R,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-5,15-dichloro-2,18,32,35,37-pentahydroxy-22-[2-(octylcarbamoylamino)-2-oxoethyl]-20,23,26,42,44-pentaoxo-48-[3,4,5-trihydroxy-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]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-19-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[(2R)-1-[[(1R,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-5,15-dichloro-2,18,32,35,37-pentahydroxy-22-[2-(octylcarbamoylamino)-2-oxoethyl]-20,23,26,42,44-pentaoxo-48-[3,4,5-trihydroxy-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]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-19-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate (CID 160858374) is tert-butyl N-[(2R)-1-[[(1R,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-5,15-dichloro-2,18,32,35,37-pentahydroxy-22-[2-(octylcarbamoylamino)-2-oxoethyl]-20,23,26,42,44-pentaoxo-48-[3,4,5-trihydroxy-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]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-19-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[(2R)-1-[[(1R,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-5,15-dichloro-2,18,32,35,37-pentahydroxy-22-[2-(octylcarbamoylamino)-2-oxoethyl]-20,23,26,42,44-pentaoxo-48-[3,4,5-trihydroxy-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]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-19-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[(2R)-1-[[(1R,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-5,15-dichloro-2,18,32,35,37-pentahydroxy-22-[2-(octylcarbamoylamino)-2-oxoethyl]-20,23,26,42,44-pentaoxo-48-[3,4,5-trihydroxy-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]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-19-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate is CCCCCCCCNC(=O)NC(=O)C[C@@H]1CC(=O)[C@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)OC(C)(C)C)[C@H](O)c2ccc(c(Cl)c2)Oc2cc3cc(c2OC2OC(CNC(=O)OC(C)(C)C)C(O)C(O)C2O)Oc2ccc(cc2Cl)[C@@H](O)[C@H]2NC(=O)[C@H](CC(=O)[C@@H]3NC1=O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@@H](C(=O)CC1C3CC4CC(C3)CC1C4)NC2=O.

What is the InChIKey of tert-butyl N-[(2R)-1-[[(1R,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-5,15-dichloro-2,18,32,35,37-pentahydroxy-22-[2-(octylcarbamoylamino)-2-oxoethyl]-20,23,26,42,44-pentaoxo-48-[3,4,5-trihydroxy-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]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-19-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate?

The InChIKey is SKDWHHMVRHRHKR-JQYQXMETSA-N. The full InChI is InChI=1S/C91H114Cl2N8O25/c1-11-12-13-14-15-16-23-94-87(118)96-70(108)36-51-33-62(105)74(99-84(116)59(24-42(2)3)101(10)89(120)126-91(7,8)9)76(109)46-18-21-65(57(92)31-46)121-67-34-50-35-68(81(67)124-86-80(113)79(112)78(111)69(123-86)41-95-88(119)125-90(4,5)6)122-66-22-19-47(32-58(66)93)77(110)75-85(117)98-73(64(107)39-53-48-26-43-25-44(28-48)29-49(53)27-43)56-37-52(102)38-61(104)71(56)55-30-45(17-20-60(55)103)54(83(115)100-75)40-63(106)72(50)97-82(51)114/h17-22,30-32,34-35,37-38,42-44,48-49,51,53-54,59,69,72-80,86,102-104,109-113H,11-16,23-29,33,36,39-41H2,1-10H3,(H,95,119)(H,97,114)(H,98,117)(H,99,116)(H,100,115)(H2,94,96,108,118)/t43?,44?,48?,49?,51-,53?,54+,59+,69?,72+,73-,74-,75+,76+,77+,78?,79?,80?,86?/m0/s1.

What are the key properties of tert-butyl N-[(2R)-1-[[(1R,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-5,15-dichloro-2,18,32,35,37-pentahydroxy-22-[2-(octylcarbamoylamino)-2-oxoethyl]-20,23,26,42,44-pentaoxo-48-[3,4,5-trihydroxy-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]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-19-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate?

tert-butyl N-[(2R)-1-[[(1R,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-5,15-dichloro-2,18,32,35,37-pentahydroxy-22-[2-(octylcarbamoylamino)-2-oxoethyl]-20,23,26,42,44-pentaoxo-48-[3,4,5-trihydroxy-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]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-19-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate has a molecular weight of 1790.85 g/mol, XLogP of 10.67, 21 rotatable bonds, 15 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R)-1-[[(1R,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-5,15-dichloro-2,18,32,35,37-pentahydroxy-22-[2-(octylcarbamoylamino)-2-oxoethyl]-20,23,26,42,44-pentaoxo-48-[3,4,5-trihydroxy-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]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-19-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 160858374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).