tert-butyl N-[(2R)-1-[[(1S,2R,18R,19R,22S,25R,28R,40S)-40-(2-adamantylcarbamoyl)-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-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(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

C88H111Cl2N11O25 — CID 58108837

About tert-butyl N-[(2R)-1-[[(1S,2R,18R,19R,22S,25R,28R,40S)-40-(2-adamantylcarbamoyl)-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-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(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-[[(1S,2R,18R,19R,22S,25R,28R,40S)-40-(2-adamantylcarbamoyl)-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-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(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 58108837) has the molecular formula C88H111Cl2N11O25 and a molecular weight of 1793.81 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[[(1S,2R,18R,19R,22S,25R,28R,40S)-40-(2-adamantylcarbamoyl)-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-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(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-[[(1S,2R,18R,19R,22S,25R,28R,40S)-40-(2-adamantylcarbamoyl)-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-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(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: 58108837
• Molecular Formula: C88H111Cl2N11O25
• Molecular Weight: 1793.81 g/mol
• Exact Mass: 1791.71
• IUPAC Name: tert-butyl N-[(2R)-1-[[(1S,2R,18R,19R,22S,25R,28R,40S)-40-(2-adamantylcarbamoyl)-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-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(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]1NC(=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](NC(=O)[C@@H]3NC1=O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@@H](C(=O)NC1C3CC4CC(C3)CC1C4)NC2=O
• InChI: InChI=1S/C88H111Cl2N11O25/c1-11-12-13-14-15-16-23-91-84(118)94-62(105)37-53-76(111)96-66-47-33-59(121-57-21-18-43(31-51(57)89)70(106)68(81(116)93-53)99-77(112)54(24-39(2)3)101(10)86(120)126-88(7,8)9)75(124-83-74(110)73(109)72(108)61(123-83)38-92-85(119)125-87(4,5)6)60(34-47)122-58-22-19-44(32-52(58)90)71(107)69-82(117)98-67(80(115)95-64-45-26-40-25-41(28-45)29-46(64)27-40)50-35-48(102)36-56(104)63(50)49-30-42(17-20-55(49)103)65(78(113)100-69)97-79(66)114/h17-22,30-36,39-41,45-46,53-54,61,64-74,83,102-104,106-110H,11-16,23-29,37-38H2,1-10H3,(H,92,119)(H,93,116)(H,95,115)(H,96,111)(H,97,114)(H,98,117)(H,99,112)(H,100,113)(H2,91,94,105,118)/t40?,41?,45?,46?,53-,54+,61?,64?,65+,66+,67-,68+,69-,70+,71+,72?,73?,74?,83?/m0/s1
• InChIKey: OWOQEWAABBNNHG-LXWBZGRYSA-N
• XLogP: 7.61
• TPSA: 528.53 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 25
• Rotatable Bonds: 20
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1793.81
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	18
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-[[(1S,2R,18R,19R,22S,25R,28R,40S)-40-(2-adamantylcarbamoyl)-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-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(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-[[(1S,2R,18R,19R,22S,25R,28R,40S)-40-(2-adamantylcarbamoyl)-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-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(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 58108837) is tert-butyl N-[(2R)-1-[[(1S,2R,18R,19R,22S,25R,28R,40S)-40-(2-adamantylcarbamoyl)-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-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(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-[[(1S,2R,18R,19R,22S,25R,28R,40S)-40-(2-adamantylcarbamoyl)-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-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(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-[[(1S,2R,18R,19R,22S,25R,28R,40S)-40-(2-adamantylcarbamoyl)-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-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(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]1NC(=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](NC(=O)[C@@H]3NC1=O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@@H](C(=O)NC1C3CC4CC(C3)CC1C4)NC2=O.

What is the InChIKey of tert-butyl N-[(2R)-1-[[(1S,2R,18R,19R,22S,25R,28R,40S)-40-(2-adamantylcarbamoyl)-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-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(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 OWOQEWAABBNNHG-LXWBZGRYSA-N. The full InChI is InChI=1S/C88H111Cl2N11O25/c1-11-12-13-14-15-16-23-91-84(118)94-62(105)37-53-76(111)96-66-47-33-59(121-57-21-18-43(31-51(57)89)70(106)68(81(116)93-53)99-77(112)54(24-39(2)3)101(10)86(120)126-88(7,8)9)75(124-83-74(110)73(109)72(108)61(123-83)38-92-85(119)125-87(4,5)6)60(34-47)122-58-22-19-44(32-52(58)90)71(107)69-82(117)98-67(80(115)95-64-45-26-40-25-41(28-45)29-46(64)27-40)50-35-48(102)36-56(104)63(50)49-30-42(17-20-55(49)103)65(78(113)100-69)97-79(66)114/h17-22,30-36,39-41,45-46,53-54,61,64-74,83,102-104,106-110H,11-16,23-29,37-38H2,1-10H3,(H,92,119)(H,93,116)(H,95,115)(H,96,111)(H,97,114)(H,98,117)(H,99,112)(H,100,113)(H2,91,94,105,118)/t40?,41?,45?,46?,53-,54+,61?,64?,65+,66+,67-,68+,69-,70+,71+,72?,73?,74?,83?/m0/s1.

What are the key properties of tert-butyl N-[(2R)-1-[[(1S,2R,18R,19R,22S,25R,28R,40S)-40-(2-adamantylcarbamoyl)-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-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(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-[[(1S,2R,18R,19R,22S,25R,28R,40S)-40-(2-adamantylcarbamoyl)-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-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(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 1793.81 g/mol, XLogP of 7.61, 20 rotatable bonds, 18 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R)-1-[[(1S,2R,18R,19R,22S,25R,28R,40S)-40-(2-adamantylcarbamoyl)-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-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(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 58108837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).