methyl (E)-2-[[2-[2-[(26Z)-12-(2,3-dihydroxybutan-2-yl)-29-(1-hydroxyethyl)-26-(methoxymethylidene)-14,21,28,31-tetraoxo-19-propan-2-yl-10,17,24,34-tetrathia-6,13,20,27,30,35,36,37,38-nonazahexacyclo[30.2.1.18,11.115,18.122,25.02,7]octatriaconta-1(35),2(7),3,5,8,11(38),15,18(37),22,25(36),32-undecaen-5-yl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]but-2-enoate

C48H48N12O11S6 — CID 71462949

About methyl (E)-2-[[2-[2-[(26Z)-12-(2,3-dihydroxybutan-2-yl)-29-(1-hydroxyethyl)-26-(methoxymethylidene)-14,21,28,31-tetraoxo-19-propan-2-yl-10,17,24,34-tetrathia-6,13,20,27,30,35,36,37,38-nonazahexacyclo[30.2.1.18,11.115,18.122,25.02,7]octatriaconta-1(35),2(7),3,5,8,11(38),15,18(37),22,25(36),32-undecaen-5-yl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]but-2-enoate

methyl (E)-2-[[2-[2-[(26Z)-12-(2,3-dihydroxybutan-2-yl)-29-(1-hydroxyethyl)-26-(methoxymethylidene)-14,21,28,31-tetraoxo-19-propan-2-yl-10,17,24,34-tetrathia-6,13,20,27,30,35,36,37,38-nonazahexacyclo[30.2.1.18,11.115,18.122,25.02,7]octatriaconta-1(35),2(7),3,5,8,11(38),15,18(37),22,25(36),32-undecaen-5-yl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]but-2-enoate (PubChem CID 71462949) has the molecular formula C48H48N12O11S6 and a molecular weight of 1161.39 g/mol. Its IUPAC name is methyl (E)-2-[[2-[2-[(26Z)-12-(2,3-dihydroxybutan-2-yl)-29-(1-hydroxyethyl)-26-(methoxymethylidene)-14,21,28,31-tetraoxo-19-propan-2-yl-10,17,24,34-tetrathia-6,13,20,27,30,35,36,37,38-nonazahexacyclo[30.2.1.18,11.115,18.122,25.02,7]octatriaconta-1(35),2(7),3,5,8,11(38),15,18(37),22,25(36),32-undecaen-5-yl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]but-2-enoate.

Molecular Properties

• Compound Name: methyl (E)-2-[[2-[2-[(26Z)-12-(2,3-dihydroxybutan-2-yl)-29-(1-hydroxyethyl)-26-(methoxymethylidene)-14,21,28,31-tetraoxo-19-propan-2-yl-10,17,24,34-tetrathia-6,13,20,27,30,35,36,37,38-nonazahexacyclo[30.2.1.18,11.115,18.122,25.02,7]octatriaconta-1(35),2(7),3,5,8,11(38),15,18(37),22,25(36),32-undecaen-5-yl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]but-2-enoate
• PubChem CID: 71462949
• Molecular Formula: C48H48N12O11S6
• Molecular Weight: 1161.39 g/mol
• Exact Mass: 1160.19
• IUPAC Name: methyl (E)-2-[[2-[2-[(26Z)-12-(2,3-dihydroxybutan-2-yl)-29-(1-hydroxyethyl)-26-(methoxymethylidene)-14,21,28,31-tetraoxo-19-propan-2-yl-10,17,24,34-tetrathia-6,13,20,27,30,35,36,37,38-nonazahexacyclo[30.2.1.18,11.115,18.122,25.02,7]octatriaconta-1(35),2(7),3,5,8,11(38),15,18(37),22,25(36),32-undecaen-5-yl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]but-2-enoate
• SMILES: C/C=C(/NC(=O)c1csc(-c2csc(-c3ccc4c(n3)-c3csc(n3)C(C(C)(O)C(C)O)NC(=O)c3csc(n3)C(C(C)C)NC(=O)c3csc(n3)/C(=C/OC)NC(=O)C(C(C)O)NC(=O)c3csc-4n3)n2)n1)C(=O)OC
• InChI: InChI=1S/C48H48N12O11S6/c1-9-23(47(68)71-8)50-36(63)27-15-74-44(55-27)31-18-75-42(57-31)24-11-10-22-34(49-24)26-13-77-46(52-26)35(48(6,69)21(5)62)60-39(66)30-17-76-45(56-30)32(19(2)3)58-37(64)29-16-73-43(54-29)25(12-70-7)51-40(67)33(20(4)61)59-38(65)28-14-72-41(22)53-28/h9-21,32-33,35,61-62,69H,1-8H3,(H,50,63)(H,51,67)(H,58,64)(H,59,65)(H,60,66)/b23-9+,25-12-
• InChIKey: DLESJQYHVXNXOP-QRKLOASZSA-N
• XLogP: 5.58
• TPSA: 331.95 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 24
• Rotatable Bonds: 10
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1161.39
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-[[2-[2-[(26Z)-12-(2,3-dihydroxybutan-2-yl)-29-(1-hydroxyethyl)-26-(methoxymethylidene)-14,21,28,31-tetraoxo-19-propan-2-yl-10,17,24,34-tetrathia-6,13,20,27,30,35,36,37,38-nonazahexacyclo[30.2.1.18,11.115,18.122,25.02,7]octatriaconta-1(35),2(7),3,5,8,11(38),15,18(37),22,25(36),32-undecaen-5-yl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]but-2-enoate?

The IUPAC name of methyl (E)-2-[[2-[2-[(26Z)-12-(2,3-dihydroxybutan-2-yl)-29-(1-hydroxyethyl)-26-(methoxymethylidene)-14,21,28,31-tetraoxo-19-propan-2-yl-10,17,24,34-tetrathia-6,13,20,27,30,35,36,37,38-nonazahexacyclo[30.2.1.18,11.115,18.122,25.02,7]octatriaconta-1(35),2(7),3,5,8,11(38),15,18(37),22,25(36),32-undecaen-5-yl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]but-2-enoate (CID 71462949) is methyl (E)-2-[[2-[2-[(26Z)-12-(2,3-dihydroxybutan-2-yl)-29-(1-hydroxyethyl)-26-(methoxymethylidene)-14,21,28,31-tetraoxo-19-propan-2-yl-10,17,24,34-tetrathia-6,13,20,27,30,35,36,37,38-nonazahexacyclo[30.2.1.18,11.115,18.122,25.02,7]octatriaconta-1(35),2(7),3,5,8,11(38),15,18(37),22,25(36),32-undecaen-5-yl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]but-2-enoate.

What is the SMILES notation for methyl (E)-2-[[2-[2-[(26Z)-12-(2,3-dihydroxybutan-2-yl)-29-(1-hydroxyethyl)-26-(methoxymethylidene)-14,21,28,31-tetraoxo-19-propan-2-yl-10,17,24,34-tetrathia-6,13,20,27,30,35,36,37,38-nonazahexacyclo[30.2.1.18,11.115,18.122,25.02,7]octatriaconta-1(35),2(7),3,5,8,11(38),15,18(37),22,25(36),32-undecaen-5-yl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]but-2-enoate?

The canonical SMILES for methyl (E)-2-[[2-[2-[(26Z)-12-(2,3-dihydroxybutan-2-yl)-29-(1-hydroxyethyl)-26-(methoxymethylidene)-14,21,28,31-tetraoxo-19-propan-2-yl-10,17,24,34-tetrathia-6,13,20,27,30,35,36,37,38-nonazahexacyclo[30.2.1.18,11.115,18.122,25.02,7]octatriaconta-1(35),2(7),3,5,8,11(38),15,18(37),22,25(36),32-undecaen-5-yl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]but-2-enoate is C/C=C(/NC(=O)c1csc(-c2csc(-c3ccc4c(n3)-c3csc(n3)C(C(C)(O)C(C)O)NC(=O)c3csc(n3)C(C(C)C)NC(=O)c3csc(n3)/C(=C/OC)NC(=O)C(C(C)O)NC(=O)c3csc-4n3)n2)n1)C(=O)OC.

What is the InChIKey of methyl (E)-2-[[2-[2-[(26Z)-12-(2,3-dihydroxybutan-2-yl)-29-(1-hydroxyethyl)-26-(methoxymethylidene)-14,21,28,31-tetraoxo-19-propan-2-yl-10,17,24,34-tetrathia-6,13,20,27,30,35,36,37,38-nonazahexacyclo[30.2.1.18,11.115,18.122,25.02,7]octatriaconta-1(35),2(7),3,5,8,11(38),15,18(37),22,25(36),32-undecaen-5-yl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]but-2-enoate?

The InChIKey is DLESJQYHVXNXOP-QRKLOASZSA-N. The full InChI is InChI=1S/C48H48N12O11S6/c1-9-23(47(68)71-8)50-36(63)27-15-74-44(55-27)31-18-75-42(57-31)24-11-10-22-34(49-24)26-13-77-46(52-26)35(48(6,69)21(5)62)60-39(66)30-17-76-45(56-30)32(19(2)3)58-37(64)29-16-73-43(54-29)25(12-70-7)51-40(67)33(20(4)61)59-38(65)28-14-72-41(22)53-28/h9-21,32-33,35,61-62,69H,1-8H3,(H,50,63)(H,51,67)(H,58,64)(H,59,65)(H,60,66)/b23-9+,25-12-.

What are the key properties of methyl (E)-2-[[2-[2-[(26Z)-12-(2,3-dihydroxybutan-2-yl)-29-(1-hydroxyethyl)-26-(methoxymethylidene)-14,21,28,31-tetraoxo-19-propan-2-yl-10,17,24,34-tetrathia-6,13,20,27,30,35,36,37,38-nonazahexacyclo[30.2.1.18,11.115,18.122,25.02,7]octatriaconta-1(35),2(7),3,5,8,11(38),15,18(37),22,25(36),32-undecaen-5-yl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]but-2-enoate?

methyl (E)-2-[[2-[2-[(26Z)-12-(2,3-dihydroxybutan-2-yl)-29-(1-hydroxyethyl)-26-(methoxymethylidene)-14,21,28,31-tetraoxo-19-propan-2-yl-10,17,24,34-tetrathia-6,13,20,27,30,35,36,37,38-nonazahexacyclo[30.2.1.18,11.115,18.122,25.02,7]octatriaconta-1(35),2(7),3,5,8,11(38),15,18(37),22,25(36),32-undecaen-5-yl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]but-2-enoate has a molecular weight of 1161.39 g/mol, XLogP of 5.58, 10 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-2-[[2-[2-[(26Z)-12-(2,3-dihydroxybutan-2-yl)-29-(1-hydroxyethyl)-26-(methoxymethylidene)-14,21,28,31-tetraoxo-19-propan-2-yl-10,17,24,34-tetrathia-6,13,20,27,30,35,36,37,38-nonazahexacyclo[30.2.1.18,11.115,18.122,25.02,7]octatriaconta-1(35),2(7),3,5,8,11(38),15,18(37),22,25(36),32-undecaen-5-yl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]but-2-enoate is sourced from PubChem (CID 71462949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).