methyl 2-[(2R,7S,12S,19S,22S,26S,29S)-29-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-19-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxybutan-2-yl]-12-[(1R)-1-hydroxyethyl]-14,21,28,31-tetraoxo-2-[[(2S)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]-26-[(1R)-1-triethylsilyloxyethyl]-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),5,8,11(38),15,18(37),25(36),32-octaen-5-yl]-1,3-thiazole-4-carboxylate

C65H100N12O14S5Si3 — CID 11297892

About methyl 2-[(2R,7S,12S,19S,22S,26S,29S)-29-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-19-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxybutan-2-yl]-12-[(1R)-1-hydroxyethyl]-14,21,28,31-tetraoxo-2-[[(2S)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]-26-[(1R)-1-triethylsilyloxyethyl]-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),5,8,11(38),15,18(37),25(36),32-octaen-5-yl]-1,3-thiazole-4-carboxylate

methyl 2-[(2R,7S,12S,19S,22S,26S,29S)-29-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-19-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxybutan-2-yl]-12-[(1R)-1-hydroxyethyl]-14,21,28,31-tetraoxo-2-[[(2S)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]-26-[(1R)-1-triethylsilyloxyethyl]-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),5,8,11(38),15,18(37),25(36),32-octaen-5-yl]-1,3-thiazole-4-carboxylate (PubChem CID 11297892) has the molecular formula C65H100N12O14S5Si3 and a molecular weight of 1518.18 g/mol. Its IUPAC name is methyl 2-[(2R,7S,12S,19S,22S,26S,29S)-29-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-19-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxybutan-2-yl]-12-[(1R)-1-hydroxyethyl]-14,21,28,31-tetraoxo-2-[[(2S)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]-26-[(1R)-1-triethylsilyloxyethyl]-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),5,8,11(38),15,18(37),25(36),32-octaen-5-yl]-1,3-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[(2R,7S,12S,19S,22S,26S,29S)-29-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-19-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxybutan-2-yl]-12-[(1R)-1-hydroxyethyl]-14,21,28,31-tetraoxo-2-[[(2S)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]-26-[(1R)-1-triethylsilyloxyethyl]-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),5,8,11(38),15,18(37),25(36),32-octaen-5-yl]-1,3-thiazole-4-carboxylate
• PubChem CID: 11297892
• Molecular Formula: C65H100N12O14S5Si3
• Molecular Weight: 1518.18 g/mol
• Exact Mass: 1516.54
• IUPAC Name: methyl 2-[(2R,7S,12S,19S,22S,26S,29S)-29-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-19-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxybutan-2-yl]-12-[(1R)-1-hydroxyethyl]-14,21,28,31-tetraoxo-2-[[(2S)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]-26-[(1R)-1-triethylsilyloxyethyl]-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),5,8,11(38),15,18(37),25(36),32-octaen-5-yl]-1,3-thiazole-4-carboxylate
• SMILES: C=CCOC(=O)N[C@@H](C)C(=O)N[C@]12CCC(c3nc(C(=O)OC)cs3)=N[C@@H]1c1csc(n1)[C@H]([C@@H](C)O)NC(=O)c1csc(n1)[C@H]([C@](C)(O)[C@@H](C)O[Si](C)(C)C(C)(C)C)NC(=O)[C@H]1CSC(=N1)[C@H]([C@@H](C)O[Si](CC)(CC)CC)NC(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)NC(=O)c1csc2n1
• InChI: InChI=1S/C65H100N12O14S5Si3/c1-22-28-88-61(85)66-34(5)50(79)77-65-27-26-39(55-71-44(33-92-55)59(84)87-17)67-48(65)40-29-93-56(68-40)45(35(6)78)73-51(80)41-31-95-58(70-41)49(64(16,86)38(9)91-98(20,21)63(13,14)15)76-53(82)42-30-94-57(69-42)47(37(8)90-99(23-2,24-3)25-4)75-54(83)46(36(7)89-97(18,19)62(10,11)12)74-52(81)43-32-96-60(65)72-43/h22,29,31-38,42,45-49,78,86H,1,23-28,30H2,2-21H3,(H,66,85)(H,73,80)(H,74,81)(H,75,83)(H,76,82)(H,77,79)/t34-,35+,36+,37+,38+,42+,45-,46-,47-,48+,49+,64+,65+/m0/s1
• InChIKey: UGMIQOWHHBLWPJ-OMJKDXMRSA-N
• XLogP: 10.04
• TPSA: 354.56 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 25
• Rotatable Bonds: 21
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1518.18
LogP ≤ 5	10.04
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R,7S,12S,19S,22S,26S,29S)-29-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-19-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxybutan-2-yl]-12-[(1R)-1-hydroxyethyl]-14,21,28,31-tetraoxo-2-[[(2S)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]-26-[(1R)-1-triethylsilyloxyethyl]-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),5,8,11(38),15,18(37),25(36),32-octaen-5-yl]-1,3-thiazole-4-carboxylate?

The IUPAC name of methyl 2-[(2R,7S,12S,19S,22S,26S,29S)-29-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-19-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxybutan-2-yl]-12-[(1R)-1-hydroxyethyl]-14,21,28,31-tetraoxo-2-[[(2S)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]-26-[(1R)-1-triethylsilyloxyethyl]-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),5,8,11(38),15,18(37),25(36),32-octaen-5-yl]-1,3-thiazole-4-carboxylate (CID 11297892) is methyl 2-[(2R,7S,12S,19S,22S,26S,29S)-29-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-19-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxybutan-2-yl]-12-[(1R)-1-hydroxyethyl]-14,21,28,31-tetraoxo-2-[[(2S)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]-26-[(1R)-1-triethylsilyloxyethyl]-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),5,8,11(38),15,18(37),25(36),32-octaen-5-yl]-1,3-thiazole-4-carboxylate.

What is the SMILES notation for methyl 2-[(2R,7S,12S,19S,22S,26S,29S)-29-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-19-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxybutan-2-yl]-12-[(1R)-1-hydroxyethyl]-14,21,28,31-tetraoxo-2-[[(2S)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]-26-[(1R)-1-triethylsilyloxyethyl]-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),5,8,11(38),15,18(37),25(36),32-octaen-5-yl]-1,3-thiazole-4-carboxylate?

The canonical SMILES for methyl 2-[(2R,7S,12S,19S,22S,26S,29S)-29-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-19-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxybutan-2-yl]-12-[(1R)-1-hydroxyethyl]-14,21,28,31-tetraoxo-2-[[(2S)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]-26-[(1R)-1-triethylsilyloxyethyl]-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),5,8,11(38),15,18(37),25(36),32-octaen-5-yl]-1,3-thiazole-4-carboxylate is C=CCOC(=O)N[C@@H](C)C(=O)N[C@]12CCC(c3nc(C(=O)OC)cs3)=N[C@@H]1c1csc(n1)[C@H]([C@@H](C)O)NC(=O)c1csc(n1)[C@H]([C@](C)(O)[C@@H](C)O[Si](C)(C)C(C)(C)C)NC(=O)[C@H]1CSC(=N1)[C@H]([C@@H](C)O[Si](CC)(CC)CC)NC(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)NC(=O)c1csc2n1.

What is the InChIKey of methyl 2-[(2R,7S,12S,19S,22S,26S,29S)-29-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-19-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxybutan-2-yl]-12-[(1R)-1-hydroxyethyl]-14,21,28,31-tetraoxo-2-[[(2S)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]-26-[(1R)-1-triethylsilyloxyethyl]-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),5,8,11(38),15,18(37),25(36),32-octaen-5-yl]-1,3-thiazole-4-carboxylate?

The InChIKey is UGMIQOWHHBLWPJ-OMJKDXMRSA-N. The full InChI is InChI=1S/C65H100N12O14S5Si3/c1-22-28-88-61(85)66-34(5)50(79)77-65-27-26-39(55-71-44(33-92-55)59(84)87-17)67-48(65)40-29-93-56(68-40)45(35(6)78)73-51(80)41-31-95-58(70-41)49(64(16,86)38(9)91-98(20,21)63(13,14)15)76-53(82)42-30-94-57(69-42)47(37(8)90-99(23-2,24-3)25-4)75-54(83)46(36(7)89-97(18,19)62(10,11)12)74-52(81)43-32-96-60(65)72-43/h22,29,31-38,42,45-49,78,86H,1,23-28,30H2,2-21H3,(H,66,85)(H,73,80)(H,74,81)(H,75,83)(H,76,82)(H,77,79)/t34-,35+,36+,37+,38+,42+,45-,46-,47-,48+,49+,64+,65+/m0/s1.

What are the key properties of methyl 2-[(2R,7S,12S,19S,22S,26S,29S)-29-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-19-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxybutan-2-yl]-12-[(1R)-1-hydroxyethyl]-14,21,28,31-tetraoxo-2-[[(2S)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]-26-[(1R)-1-triethylsilyloxyethyl]-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),5,8,11(38),15,18(37),25(36),32-octaen-5-yl]-1,3-thiazole-4-carboxylate?

methyl 2-[(2R,7S,12S,19S,22S,26S,29S)-29-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-19-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxybutan-2-yl]-12-[(1R)-1-hydroxyethyl]-14,21,28,31-tetraoxo-2-[[(2S)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]-26-[(1R)-1-triethylsilyloxyethyl]-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),5,8,11(38),15,18(37),25(36),32-octaen-5-yl]-1,3-thiazole-4-carboxylate has a molecular weight of 1518.18 g/mol, XLogP of 10.04, 21 rotatable bonds, 8 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(2R,7S,12S,19S,22S,26S,29S)-29-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-19-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxybutan-2-yl]-12-[(1R)-1-hydroxyethyl]-14,21,28,31-tetraoxo-2-[[(2S)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]-26-[(1R)-1-triethylsilyloxyethyl]-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),5,8,11(38),15,18(37),25(36),32-octaen-5-yl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 11297892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).