ethyl 1-[2-[(18S,25S,35S)-35-[(S)-acetyloxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]imidazole-4-carboxylate

C55H52N14O10S6 — CID 59594206

About ethyl 1-[2-[(18S,25S,35S)-35-[(S)-acetyloxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]imidazole-4-carboxylate

ethyl 1-[2-[(18S,25S,35S)-35-[(S)-acetyloxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]imidazole-4-carboxylate (PubChem CID 59594206) has the molecular formula C55H52N14O10S6 and a molecular weight of 1261.51 g/mol. Its IUPAC name is ethyl 1-[2-[(18S,25S,35S)-35-[(S)-acetyloxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]imidazole-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[2-[(18S,25S,35S)-35-[(S)-acetyloxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]imidazole-4-carboxylate
• PubChem CID: 59594206
• Molecular Formula: C55H52N14O10S6
• Molecular Weight: 1261.51 g/mol
• Exact Mass: 1260.23
• IUPAC Name: ethyl 1-[2-[(18S,25S,35S)-35-[(S)-acetyloxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]imidazole-4-carboxylate
• SMILES: CCOC(=O)c1cn(-c2csc(-c3ccc4c(n3)-c3csc(n3)-c3csc(n3)[C@H]([C@@H](OC(C)=O)c3ccccc3)NC(=O)CNC(=O)c3nc(sc3COC)[C@H](C(C)C)NC(=O)c3nc(sc3C)[C@H](CC(=O)NC)NC(=O)c3csc-4n3)n2)cn1
• InChI: InChI=1S/C55H52N14O10S6/c1-8-78-55(76)32-18-69(24-58-32)37-23-83-50(64-37)30-15-14-29-42(59-30)33-20-81-51(61-33)35-22-82-53(63-35)44(45(79-27(5)70)28-12-10-9-11-13-28)65-39(72)17-57-47(74)43-36(19-77-7)85-54(68-43)40(25(2)3)66-48(75)41-26(4)84-52(67-41)31(16-38(71)56-6)60-46(73)34-21-80-49(29)62-34/h9-15,18,20-25,31,40,44-45H,8,16-17,19H2,1-7H3,(H,56,71)(H,57,74)(H,60,73)(H,65,72)(H,66,75)/t31-,40-,44-,45-/m0/s1
• InChIKey: ODNSMPGUOTYNIQ-JHHLKNOHSA-N
• XLogP: 8.25
• TPSA: 315.38 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 25
• Rotatable Bonds: 12
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1261.51
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[(18S,25S,35S)-35-[(S)-acetyloxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]imidazole-4-carboxylate?

The IUPAC name of ethyl 1-[2-[(18S,25S,35S)-35-[(S)-acetyloxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]imidazole-4-carboxylate (CID 59594206) is ethyl 1-[2-[(18S,25S,35S)-35-[(S)-acetyloxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]imidazole-4-carboxylate.

What is the SMILES notation for ethyl 1-[2-[(18S,25S,35S)-35-[(S)-acetyloxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]imidazole-4-carboxylate?

The canonical SMILES for ethyl 1-[2-[(18S,25S,35S)-35-[(S)-acetyloxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]imidazole-4-carboxylate is CCOC(=O)c1cn(-c2csc(-c3ccc4c(n3)-c3csc(n3)-c3csc(n3)[C@H]([C@@H](OC(C)=O)c3ccccc3)NC(=O)CNC(=O)c3nc(sc3COC)[C@H](C(C)C)NC(=O)c3nc(sc3C)[C@H](CC(=O)NC)NC(=O)c3csc-4n3)n2)cn1.

What is the InChIKey of ethyl 1-[2-[(18S,25S,35S)-35-[(S)-acetyloxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]imidazole-4-carboxylate?

The InChIKey is ODNSMPGUOTYNIQ-JHHLKNOHSA-N. The full InChI is InChI=1S/C55H52N14O10S6/c1-8-78-55(76)32-18-69(24-58-32)37-23-83-50(64-37)30-15-14-29-42(59-30)33-20-81-51(61-33)35-22-82-53(63-35)44(45(79-27(5)70)28-12-10-9-11-13-28)65-39(72)17-57-47(74)43-36(19-77-7)85-54(68-43)40(25(2)3)66-48(75)41-26(4)84-52(67-41)31(16-38(71)56-6)60-46(73)34-21-80-49(29)62-34/h9-15,18,20-25,31,40,44-45H,8,16-17,19H2,1-7H3,(H,56,71)(H,57,74)(H,60,73)(H,65,72)(H,66,75)/t31-,40-,44-,45-/m0/s1.

What are the key properties of ethyl 1-[2-[(18S,25S,35S)-35-[(S)-acetyloxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]imidazole-4-carboxylate?

ethyl 1-[2-[(18S,25S,35S)-35-[(S)-acetyloxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]imidazole-4-carboxylate has a molecular weight of 1261.51 g/mol, XLogP of 8.25, 12 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[2-[(18S,25S,35S)-35-[(S)-acetyloxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]imidazole-4-carboxylate is sourced from PubChem (CID 59594206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).