tert-butyl N-[(2R)-1-[[(1S,2R,18R,19R,22S,25R,28R,40S)-40-(2-adamantylcarbamoyl)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[4,5-dihydroxy-3-[5-hydroxy-4,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35-tetrahydroxy-37-(octylcarbamoyloxy)-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(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

C95H123Cl2N11O28 — CID 58108816

About tert-butyl N-[(2R)-1-[[(1S,2R,18R,19R,22S,25R,28R,40S)-40-(2-adamantylcarbamoyl)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[4,5-dihydroxy-3-[5-hydroxy-4,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35-tetrahydroxy-37-(octylcarbamoyloxy)-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(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)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[4,5-dihydroxy-3-[5-hydroxy-4,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35-tetrahydroxy-37-(octylcarbamoyloxy)-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(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 58108816) has the molecular formula C95H123Cl2N11O28 and a molecular weight of 1937.98 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[[(1S,2R,18R,19R,22S,25R,28R,40S)-40-(2-adamantylcarbamoyl)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[4,5-dihydroxy-3-[5-hydroxy-4,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35-tetrahydroxy-37-(octylcarbamoyloxy)-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(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)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[4,5-dihydroxy-3-[5-hydroxy-4,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35-tetrahydroxy-37-(octylcarbamoyloxy)-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(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: 58108816
• Molecular Formula: C95H123Cl2N11O28
• Molecular Weight: 1937.98 g/mol
• Exact Mass: 1935.79
• IUPAC Name: tert-butyl N-[(2R)-1-[[(1S,2R,18R,19R,22S,25R,28R,40S)-40-(2-adamantylcarbamoyl)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[4,5-dihydroxy-3-[5-hydroxy-4,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35-tetrahydroxy-37-(octylcarbamoyloxy)-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(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)Oc1cc(O)c2c(c1)[C@@H](C(=O)NC1C3CC4CC(C3)CC1C4)NC(=O)[C@H]1NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)OC(C)(C)C)[C@H](O)c4ccc(c(Cl)c4)Oc4cc3cc(c4OC3OC(CO)C(O)C(O)C3OC3CC(C)(NC(=O)OC(C)(C)C)C(O)C(C)O3)Oc3ccc(cc3Cl)[C@H]1O)c1ccc(O)c-2c1
• InChI: InChI=1S/C95H123Cl2N11O28/c1-13-14-15-16-17-18-25-99-90(125)129-52-37-54-68(60(111)38-52)53-32-46(19-22-59(53)110)70-84(120)106-74(88(124)104-72(54)86(122)101-69-49-28-44-27-45(30-49)31-50(69)29-44)76(114)48-21-24-62(56(97)34-48)131-64-36-51-35-63(79(64)134-89-80(78(116)77(115)65(41-109)132-89)133-67-40-95(11,81(117)43(4)128-67)107-91(126)135-93(5,6)7)130-61-23-20-47(33-55(61)96)75(113)73(87(123)100-57(39-66(98)112)82(118)102-71(51)85(121)103-70)105-83(119)58(26-42(2)3)108(12)92(127)136-94(8,9)10/h19-24,32-38,42-45,49-50,57-58,65,67,69-78,80-81,89,109-111,113-117H,13-18,25-31,39-41H2,1-12H3,(H2,98,112)(H,99,125)(H,100,123)(H,101,122)(H,102,118)(H,103,121)(H,104,124)(H,105,119)(H,106,120)(H,107,126)/t43?,44?,45?,49?,50?,57-,58+,65?,67?,69?,70+,71+,72-,73+,74-,75+,76+,77?,78?,80?,81?,89?,95?/m0/s1
• InChIKey: COQXTDLHGUYRJO-ZTLNDITLSA-N
• XLogP: 7.92
• TPSA: 570.21 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 28
• Rotatable Bonds: 23
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1937.98
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	28

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)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[4,5-dihydroxy-3-[5-hydroxy-4,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35-tetrahydroxy-37-(octylcarbamoyloxy)-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(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)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[4,5-dihydroxy-3-[5-hydroxy-4,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35-tetrahydroxy-37-(octylcarbamoyloxy)-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(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 58108816) is tert-butyl N-[(2R)-1-[[(1S,2R,18R,19R,22S,25R,28R,40S)-40-(2-adamantylcarbamoyl)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[4,5-dihydroxy-3-[5-hydroxy-4,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35-tetrahydroxy-37-(octylcarbamoyloxy)-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(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)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[4,5-dihydroxy-3-[5-hydroxy-4,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35-tetrahydroxy-37-(octylcarbamoyloxy)-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(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)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[4,5-dihydroxy-3-[5-hydroxy-4,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35-tetrahydroxy-37-(octylcarbamoyloxy)-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(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)Oc1cc(O)c2c(c1)[C@@H](C(=O)NC1C3CC4CC(C3)CC1C4)NC(=O)[C@H]1NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)OC(C)(C)C)[C@H](O)c4ccc(c(Cl)c4)Oc4cc3cc(c4OC3OC(CO)C(O)C(O)C3OC3CC(C)(NC(=O)OC(C)(C)C)C(O)C(C)O3)Oc3ccc(cc3Cl)[C@H]1O)c1ccc(O)c-2c1.

What is the InChIKey of tert-butyl N-[(2R)-1-[[(1S,2R,18R,19R,22S,25R,28R,40S)-40-(2-adamantylcarbamoyl)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[4,5-dihydroxy-3-[5-hydroxy-4,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35-tetrahydroxy-37-(octylcarbamoyloxy)-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(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 COQXTDLHGUYRJO-ZTLNDITLSA-N. The full InChI is InChI=1S/C95H123Cl2N11O28/c1-13-14-15-16-17-18-25-99-90(125)129-52-37-54-68(60(111)38-52)53-32-46(19-22-59(53)110)70-84(120)106-74(88(124)104-72(54)86(122)101-69-49-28-44-27-45(30-49)31-50(69)29-44)76(114)48-21-24-62(56(97)34-48)131-64-36-51-35-63(79(64)134-89-80(78(116)77(115)65(41-109)132-89)133-67-40-95(11,81(117)43(4)128-67)107-91(126)135-93(5,6)7)130-61-23-20-47(33-55(61)96)75(113)73(87(123)100-57(39-66(98)112)82(118)102-71(51)85(121)103-70)105-83(119)58(26-42(2)3)108(12)92(127)136-94(8,9)10/h19-24,32-38,42-45,49-50,57-58,65,67,69-78,80-81,89,109-111,113-117H,13-18,25-31,39-41H2,1-12H3,(H2,98,112)(H,99,125)(H,100,123)(H,101,122)(H,102,118)(H,103,121)(H,104,124)(H,105,119)(H,106,120)(H,107,126)/t43?,44?,45?,49?,50?,57-,58+,65?,67?,69?,70+,71+,72-,73+,74-,75+,76+,77?,78?,80?,81?,89?,95?/m0/s1.

What are the key properties of tert-butyl N-[(2R)-1-[[(1S,2R,18R,19R,22S,25R,28R,40S)-40-(2-adamantylcarbamoyl)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[4,5-dihydroxy-3-[5-hydroxy-4,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35-tetrahydroxy-37-(octylcarbamoyloxy)-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(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)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[4,5-dihydroxy-3-[5-hydroxy-4,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35-tetrahydroxy-37-(octylcarbamoyloxy)-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(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 1937.98 g/mol, XLogP of 7.92, 23 rotatable bonds, 18 hydrogen bond donors, and 28 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)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[4,5-dihydroxy-3-[5-hydroxy-4,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35-tetrahydroxy-37-(octylcarbamoyloxy)-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(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 58108816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).