2-[(18S,25S,35S)-8-(4-acetamido-1,3-thiazol-2-yl)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-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-18-yl]-N-methylacetamide

C49H47N13O8S6 — CID 23627992

About 2-[(18S,25S,35S)-8-(4-acetamido-1,3-thiazol-2-yl)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-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-18-yl]-N-methylacetamide

2-[(18S,25S,35S)-8-(4-acetamido-1,3-thiazol-2-yl)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-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-18-yl]-N-methylacetamide (PubChem CID 23627992) has the molecular formula C49H47N13O8S6 and a molecular weight of 1138.40 g/mol. Its IUPAC name is 2-[(18S,25S,35S)-8-(4-acetamido-1,3-thiazol-2-yl)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-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-18-yl]-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[(18S,25S,35S)-8-(4-acetamido-1,3-thiazol-2-yl)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-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-18-yl]-N-methylacetamide
• PubChem CID: 23627992
• Molecular Formula: C49H47N13O8S6
• Molecular Weight: 1138.40 g/mol
• Exact Mass: 1137.20
• IUPAC Name: 2-[(18S,25S,35S)-8-(4-acetamido-1,3-thiazol-2-yl)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-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-18-yl]-N-methylacetamide
• SMILES: CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(NC(C)=O)cs3)nc2-c2csc(n2)-c2csc(n2)[C@H]([C@@H](O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@H](C(C)C)NC(=O)c2nc1sc2C
• InChI: InChI=1S/C49H47N13O8S6/c1-21(2)35-49-62-38(31(76-49)16-70-6)42(68)51-15-34(65)59-39(40(66)24-10-8-7-9-11-24)48-57-30(19-73-48)46-55-28(17-72-46)37-25(12-13-26(53-37)45-58-32(20-74-45)52-23(4)63)44-56-29(18-71-44)41(67)54-27(14-33(64)50-5)47-61-36(22(3)75-47)43(69)60-35/h7-13,17-21,27,35,39-40,66H,14-16H2,1-6H3,(H,50,64)(H,51,68)(H,52,63)(H,54,67)(H,59,65)(H,60,69)/t27-,35-,39-,40-/m0/s1
• InChIKey: CTOBNMZFQINUBT-AJXKHVGSSA-N
• XLogP: 7.27
• TPSA: 294.29 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 21
• Rotatable Bonds: 9
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1138.40
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 2-[(18S,25S,35S)-8-(4-acetamido-1,3-thiazol-2-yl)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-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-18-yl]-N-methylacetamide?

The IUPAC name of 2-[(18S,25S,35S)-8-(4-acetamido-1,3-thiazol-2-yl)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-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-18-yl]-N-methylacetamide (CID 23627992) is 2-[(18S,25S,35S)-8-(4-acetamido-1,3-thiazol-2-yl)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-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-18-yl]-N-methylacetamide.

What is the SMILES notation for 2-[(18S,25S,35S)-8-(4-acetamido-1,3-thiazol-2-yl)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-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-18-yl]-N-methylacetamide?

The canonical SMILES for 2-[(18S,25S,35S)-8-(4-acetamido-1,3-thiazol-2-yl)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-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-18-yl]-N-methylacetamide is CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(NC(C)=O)cs3)nc2-c2csc(n2)-c2csc(n2)[C@H]([C@@H](O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@H](C(C)C)NC(=O)c2nc1sc2C.

What is the InChIKey of 2-[(18S,25S,35S)-8-(4-acetamido-1,3-thiazol-2-yl)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-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-18-yl]-N-methylacetamide?

The InChIKey is CTOBNMZFQINUBT-AJXKHVGSSA-N. The full InChI is InChI=1S/C49H47N13O8S6/c1-21(2)35-49-62-38(31(76-49)16-70-6)42(68)51-15-34(65)59-39(40(66)24-10-8-7-9-11-24)48-57-30(19-73-48)46-55-28(17-72-46)37-25(12-13-26(53-37)45-58-32(20-74-45)52-23(4)63)44-56-29(18-71-44)41(67)54-27(14-33(64)50-5)47-61-36(22(3)75-47)43(69)60-35/h7-13,17-21,27,35,39-40,66H,14-16H2,1-6H3,(H,50,64)(H,51,68)(H,52,63)(H,54,67)(H,59,65)(H,60,69)/t27-,35-,39-,40-/m0/s1.

What are the key properties of 2-[(18S,25S,35S)-8-(4-acetamido-1,3-thiazol-2-yl)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-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-18-yl]-N-methylacetamide?

2-[(18S,25S,35S)-8-(4-acetamido-1,3-thiazol-2-yl)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-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-18-yl]-N-methylacetamide has a molecular weight of 1138.40 g/mol, XLogP of 7.27, 9 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(18S,25S,35S)-8-(4-acetamido-1,3-thiazol-2-yl)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-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-18-yl]-N-methylacetamide is sourced from PubChem (CID 23627992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).