2-[[(4-carboxycyclohexanecarbonyl)-[2-[(18S,35S)-35-[(S)-hydroxy(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-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[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]amino]methyl]-1,3-oxazole-5-carboxylic acid;2-[[(4-carboxycyclohexyl)oxycarbonyl-[2-[(18S,35S)-35-[(S)-hydroxy(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-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[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]amino]methyl]-1,3-oxazole-5-carboxylic acid
C122H118N26O27S12 — CID 158988111
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-[[(4-carboxycyclohexanecarbonyl)-[2-[(18S,35S)-35-[(S)-hydroxy(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-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[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]amino]methyl]-1,3-oxazole-5-carboxylic acid;2-[[(4-carboxycyclohexyl)oxycarbonyl-[2-[(18S,35S)-35-[(S)-hydroxy(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-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[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]amino]methyl]-1,3-oxazole-5-carboxylic acid
SMILESCNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(N(Cc4ncc(C(=O)O)o4)C(=O)C4CCC(C(=O)O)CC4)cs3)nc2-c2csc(n2)-c2csc(n2)[C@H]([C@@H](O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)C(C(C)C)CC(=O)c2nc1sc2C.CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(N(Cc4ncc(C(=O)O)o4)C(=O)OC4CCC(C(=O)O)CC4)cs3)nc2-c2csc(n2)-c2csc(n2)[C@H]([C@@H](O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)C(C(C)C)CC(=O)c2nc1sc2C
InChIInChI=1S/C61H59N13O14S6.C61H59N13O13S6/c1-27(2)33-17-39(75)46-28(3)93-57(72-46)35(18-43(76)62-4)66-51(79)37-24-89-53(68-37)32-15-16-34(55-70-42(26-92-55)74(21-45-63-19-40(88-45)60(83)84)61(85)87-31-13-11-30(12-14-31)59(81)82)65-47(32)36-23-90-56(67-36)38-25-91-58(69-38)49(50(78)29-9-7-6-8-10-29)71-44(77)20-64-52(80)48-41(22-86-5)94-54(33)73-48;1-27(2)33-17-39(75)46-28(3)92-57(72-46)35(18-43(76)62-4)66-51(79)37-24-88-53(68-37)32-15-16-34(55-70-42(26-91-55)74(21-45-63-19-40(87-45)61(84)85)59(81)30-11-13-31(14-12-30)60(82)83)65-47(32)36-23-89-56(67-36)38-25-90-58(69-38)49(50(78)29-9-7-6-8-10-29)71-44(77)20-64-52(80)48-41(22-86-5)93-54(33)73-48/h6-10,15-16,19,23-27,30-31,33,35,49-50,78H,11-14,17-18,20-22H2,1-5H3,(H,62,76)(H,64,80)(H,66,79)(H,71,77)(H,81,82)(H,83,84);6-10,15-16,19,23-27,30-31,33,35,49-50,78H,11-14,17-18,20-22H2,1-5H3,(H,62,76)(H,64,80)(H,66,79)(H,71,77)(H,82,83)(H,84,85)/t2*30?,31?,33?,35-,49-,50-/m00/s1
InChIKeyJPVBNNISXIYFNX-HTNQARAUSA-N
MW2765.24 g/mol
LogP18.98
Rot. Bonds28
About 2-[[(4-carboxycyclohexanecarbonyl)-[2-[(18S,35S)-35-[(S)-hydroxy(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-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[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]amino]methyl]-1,3-oxazole-5-carboxylic acid;2-[[(4-carboxycyclohexyl)oxycarbonyl-[2-[(18S,35S)-35-[(S)-hydroxy(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-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[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]amino]methyl]-1,3-oxazole-5-carboxylic acid
2-[[(4-carboxycyclohexanecarbonyl)-[2-[(18S,35S)-35-[(S)-hydroxy(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-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[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]amino]methyl]-1,3-oxazole-5-carboxylic acid;2-[[(4-carboxycyclohexyl)oxycarbonyl-[2-[(18S,35S)-35-[(S)-hydroxy(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-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[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]amino]methyl]-1,3-oxazole-5-carboxylic acid (PubChem CID 158988111) has the molecular formula C122H118N26O27S12 and a molecular weight of 2765.24 g/mol. Its IUPAC name is 2-[[(4-carboxycyclohexanecarbonyl)-[2-[(18S,35S)-35-[(S)-hydroxy(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-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[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]amino]methyl]-1,3-oxazole-5-carboxylic acid;2-[[(4-carboxycyclohexyl)oxycarbonyl-[2-[(18S,35S)-35-[(S)-hydroxy(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-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[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]amino]methyl]-1,3-oxazole-5-carboxylic acid.
Molecular Properties
| Compound Name | 2-[[(4-carboxycyclohexanecarbonyl)-[2-[(18S,35S)-35-[(S)-hydroxy(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-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[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]amino]methyl]-1,3-oxazole-5-carboxylic acid;2-[[(4-carboxycyclohexyl)oxycarbonyl-[2-[(18S,35S)-35-[(S)-hydroxy(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-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[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]amino]methyl]-1,3-oxazole-5-carboxylic acid |
|---|---|
| PubChem CID | 158988111 |
| Molecular Formula | C122H118N26O27S12 |
| Molecular Weight | 2765.24 g/mol |
| Exact Mass | 2762.53 |
| IUPAC Name | 2-[[(4-carboxycyclohexanecarbonyl)-[2-[(18S,35S)-35-[(S)-hydroxy(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-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[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]amino]methyl]-1,3-oxazole-5-carboxylic acid;2-[[(4-carboxycyclohexyl)oxycarbonyl-[2-[(18S,35S)-35-[(S)-hydroxy(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-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[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]amino]methyl]-1,3-oxazole-5-carboxylic acid |
| SMILES | CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(N(Cc4ncc(C(=O)O)o4)C(=O)C4CCC(C(=O)O)CC4)cs3)nc2-c2csc(n2)-c2csc(n2)[C@H]([C@@H](O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)C(C(C)C)CC(=O)c2nc1sc2C.CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(N(Cc4ncc(C(=O)O)o4)C(=O)OC4CCC(C(=O)O)CC4)cs3)nc2-c2csc(n2)-c2csc(n2)[C@H]([C@@H](O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)C(C(C)C)CC(=O)c2nc1sc2C |
| InChI | InChI=1S/C61H59N13O14S6.C61H59N13O13S6/c1-27(2)33-17-39(75)46-28(3)93-57(72-46)35(18-43(76)62-4)66-51(79)37-24-89-53(68-37)32-15-16-34(55-70-42(26-92-55)74(21-45-63-19-40(88-45)60(83)84)61(85)87-31-13-11-30(12-14-31)59(81)82)65-47(32)36-23-90-56(67-36)38-25-91-58(69-38)49(50(78)29-9-7-6-8-10-29)71-44(77)20-64-52(80)48-41(22-86-5)94-54(33)73-48;1-27(2)33-17-39(75)46-28(3)92-57(72-46)35(18-43(76)62-4)66-51(79)37-24-88-53(68-37)32-15-16-34(55-70-42(26-91-55)74(21-45-63-19-40(87-45)61(84)85)59(81)30-11-13-31(14-12-30)60(82)83)65-47(32)36-23-89-56(67-36)38-25-90-58(69-38)49(50(78)29-9-7-6-8-10-29)71-44(77)20-64-52(80)48-41(22-86-5)93-54(33)73-48/h6-10,15-16,19,23-27,30-31,33,35,49-50,78H,11-14,17-18,20-22H2,1-5H3,(H,62,76)(H,64,80)(H,66,79)(H,71,77)(H,81,82)(H,83,84);6-10,15-16,19,23-27,30-31,33,35,49-50,78H,11-14,17-18,20-22H2,1-5H3,(H,62,76)(H,64,80)(H,66,79)(H,71,77)(H,82,83)(H,84,85)/t2*30?,31?,33?,35-,49-,50-/m00/s1 |
| InChIKey | JPVBNNISXIYFNX-HTNQARAUSA-N |
| XLogP | 18.98 |
| TPSA | 757.43 Ų |
| H-Bond Donors | 14 |
| H-Bond Acceptors | 51 |
| Rotatable Bonds | 28 |
| Heavy Atoms | 187 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2765.24 |
| LogP ≤ 5 | 18.98 |
| H-Bond Donors ≤ 5 | 14 |
| H-Bond Acceptors ≤ 10 | 51 |
Frequently Asked Questions
What is the IUPAC name of 2-[[(4-carboxycyclohexanecarbonyl)-[2-[(18S,35S)-35-[(S)-hydroxy(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-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[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]amino]methyl]-1,3-oxazole-5-carboxylic acid;2-[[(4-carboxycyclohexyl)oxycarbonyl-[2-[(18S,35S)-35-[(S)-hydroxy(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-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[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]amino]methyl]-1,3-oxazole-5-carboxylic acid?
The IUPAC name of 2-[[(4-carboxycyclohexanecarbonyl)-[2-[(18S,35S)-35-[(S)-hydroxy(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-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[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]amino]methyl]-1,3-oxazole-5-carboxylic acid;2-[[(4-carboxycyclohexyl)oxycarbonyl-[2-[(18S,35S)-35-[(S)-hydroxy(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-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[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]amino]methyl]-1,3-oxazole-5-carboxylic acid (CID 158988111) is 2-[[(4-carboxycyclohexanecarbonyl)-[2-[(18S,35S)-35-[(S)-hydroxy(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-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[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]amino]methyl]-1,3-oxazole-5-carboxylic acid;2-[[(4-carboxycyclohexyl)oxycarbonyl-[2-[(18S,35S)-35-[(S)-hydroxy(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-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[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]amino]methyl]-1,3-oxazole-5-carboxylic acid.
What is the SMILES notation for 2-[[(4-carboxycyclohexanecarbonyl)-[2-[(18S,35S)-35-[(S)-hydroxy(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-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[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]amino]methyl]-1,3-oxazole-5-carboxylic acid;2-[[(4-carboxycyclohexyl)oxycarbonyl-[2-[(18S,35S)-35-[(S)-hydroxy(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-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[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]amino]methyl]-1,3-oxazole-5-carboxylic acid?
The canonical SMILES for 2-[[(4-carboxycyclohexanecarbonyl)-[2-[(18S,35S)-35-[(S)-hydroxy(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-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[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]amino]methyl]-1,3-oxazole-5-carboxylic acid;2-[[(4-carboxycyclohexyl)oxycarbonyl-[2-[(18S,35S)-35-[(S)-hydroxy(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-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[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]amino]methyl]-1,3-oxazole-5-carboxylic acid is CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(N(Cc4ncc(C(=O)O)o4)C(=O)C4CCC(C(=O)O)CC4)cs3)nc2-c2csc(n2)-c2csc(n2)[C@H]([C@@H](O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)C(C(C)C)CC(=O)c2nc1sc2C.CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(N(Cc4ncc(C(=O)O)o4)C(=O)OC4CCC(C(=O)O)CC4)cs3)nc2-c2csc(n2)-c2csc(n2)[C@H]([C@@H](O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)C(C(C)C)CC(=O)c2nc1sc2C.
What is the InChIKey of 2-[[(4-carboxycyclohexanecarbonyl)-[2-[(18S,35S)-35-[(S)-hydroxy(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-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[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]amino]methyl]-1,3-oxazole-5-carboxylic acid;2-[[(4-carboxycyclohexyl)oxycarbonyl-[2-[(18S,35S)-35-[(S)-hydroxy(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-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[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]amino]methyl]-1,3-oxazole-5-carboxylic acid?
The InChIKey is JPVBNNISXIYFNX-HTNQARAUSA-N. The full InChI is InChI=1S/C61H59N13O14S6.C61H59N13O13S6/c1-27(2)33-17-39(75)46-28(3)93-57(72-46)35(18-43(76)62-4)66-51(79)37-24-89-53(68-37)32-15-16-34(55-70-42(26-92-55)74(21-45-63-19-40(88-45)60(83)84)61(85)87-31-13-11-30(12-14-31)59(81)82)65-47(32)36-23-90-56(67-36)38-25-91-58(69-38)49(50(78)29-9-7-6-8-10-29)71-44(77)20-64-52(80)48-41(22-86-5)94-54(33)73-48;1-27(2)33-17-39(75)46-28(3)92-57(72-46)35(18-43(76)62-4)66-51(79)37-24-88-53(68-37)32-15-16-34(55-70-42(26-91-55)74(21-45-63-19-40(87-45)61(84)85)59(81)30-11-13-31(14-12-30)60(82)83)65-47(32)36-23-89-56(67-36)38-25-90-58(69-38)49(50(78)29-9-7-6-8-10-29)71-44(77)20-64-52(80)48-41(22-86-5)93-54(33)73-48/h6-10,15-16,19,23-27,30-31,33,35,49-50,78H,11-14,17-18,20-22H2,1-5H3,(H,62,76)(H,64,80)(H,66,79)(H,71,77)(H,81,82)(H,83,84);6-10,15-16,19,23-27,30-31,33,35,49-50,78H,11-14,17-18,20-22H2,1-5H3,(H,62,76)(H,64,80)(H,66,79)(H,71,77)(H,82,83)(H,84,85)/t2*30?,31?,33?,35-,49-,50-/m00/s1.
What are the key properties of 2-[[(4-carboxycyclohexanecarbonyl)-[2-[(18S,35S)-35-[(S)-hydroxy(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-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[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]amino]methyl]-1,3-oxazole-5-carboxylic acid;2-[[(4-carboxycyclohexyl)oxycarbonyl-[2-[(18S,35S)-35-[(S)-hydroxy(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-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[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]amino]methyl]-1,3-oxazole-5-carboxylic acid?
2-[[(4-carboxycyclohexanecarbonyl)-[2-[(18S,35S)-35-[(S)-hydroxy(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-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[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]amino]methyl]-1,3-oxazole-5-carboxylic acid;2-[[(4-carboxycyclohexyl)oxycarbonyl-[2-[(18S,35S)-35-[(S)-hydroxy(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-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[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]amino]methyl]-1,3-oxazole-5-carboxylic acid has a molecular weight of 2765.24 g/mol, XLogP of 18.98, 28 rotatable bonds, 14 hydrogen bond donors, and 51 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-carboxycyclohexanecarbonyl)-[2-[(18S,35S)-35-[(S)-hydroxy(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-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[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]amino]methyl]-1,3-oxazole-5-carboxylic acid;2-[[(4-carboxycyclohexyl)oxycarbonyl-[2-[(18S,35S)-35-[(S)-hydroxy(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-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[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]amino]methyl]-1,3-oxazole-5-carboxylic acid is sourced from PubChem (CID 158988111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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- PubChem CID 158988111 — identifiers, structure, computed properties (public domain)
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