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-carboxylic acid

C64H98N12O14S5Si3 — CID 11297888

About 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-carboxylic acid

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-carboxylic acid (PubChem CID 11297888) has the molecular formula C64H98N12O14S5Si3 and a molecular weight of 1504.15 g/mol. Its IUPAC name is 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-carboxylic acid.

Molecular Properties

• Compound Name: 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-carboxylic acid
• PubChem CID: 11297888
• Molecular Formula: C64H98N12O14S5Si3
• Molecular Weight: 1504.15 g/mol
• Exact Mass: 1502.52
• IUPAC Name: 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-carboxylic acid
• SMILES: C=CCOC(=O)N[C@@H](C)C(=O)N[C@]12CCC(c3nc(C(=O)O)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/C64H98N12O14S5Si3/c1-21-27-87-60(85)65-33(5)49(78)76-64-26-25-38(54-70-43(32-91-54)58(83)84)66-47(64)39-28-92-55(67-39)44(34(6)77)72-50(79)40-30-94-57(69-40)48(63(16,86)37(9)90-97(19,20)62(13,14)15)75-52(81)41-29-93-56(68-41)46(36(8)89-98(22-2,23-3)24-4)74-53(82)45(35(7)88-96(17,18)61(10,11)12)73-51(80)42-31-95-59(64)71-42/h21,28,30-37,41,44-48,77,86H,1,22-27,29H2,2-20H3,(H,65,85)(H,72,79)(H,73,80)(H,74,82)(H,75,81)(H,76,78)(H,83,84)/t33-,34+,35+,36+,37+,41+,44-,45-,46-,47+,48+,63+,64+/m0/s1
• InChIKey: CZAPZFASYQPZHL-RXKMRAQDSA-N
• XLogP: 9.95
• TPSA: 365.56 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 24
• Rotatable Bonds: 21
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1504.15
LogP ≤ 5	9.95
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	24

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 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-carboxylic acid?

The IUPAC name of 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-carboxylic acid (CID 11297888) is 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-carboxylic acid.

What is the SMILES notation for 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-carboxylic acid?

The canonical SMILES for 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-carboxylic acid is C=CCOC(=O)N[C@@H](C)C(=O)N[C@]12CCC(c3nc(C(=O)O)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 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-carboxylic acid?

The InChIKey is CZAPZFASYQPZHL-RXKMRAQDSA-N. The full InChI is InChI=1S/C64H98N12O14S5Si3/c1-21-27-87-60(85)65-33(5)49(78)76-64-26-25-38(54-70-43(32-91-54)58(83)84)66-47(64)39-28-92-55(67-39)44(34(6)77)72-50(79)40-30-94-57(69-40)48(63(16,86)37(9)90-97(19,20)62(13,14)15)75-52(81)41-29-93-56(68-41)46(36(8)89-98(22-2,23-3)24-4)74-53(82)45(35(7)88-96(17,18)61(10,11)12)73-51(80)42-31-95-59(64)71-42/h21,28,30-37,41,44-48,77,86H,1,22-27,29H2,2-20H3,(H,65,85)(H,72,79)(H,73,80)(H,74,82)(H,75,81)(H,76,78)(H,83,84)/t33-,34+,35+,36+,37+,41+,44-,45-,46-,47+,48+,63+,64+/m0/s1.

What are the key properties of 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-carboxylic acid?

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-carboxylic acid has a molecular weight of 1504.15 g/mol, XLogP of 9.95, 21 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 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-carboxylic acid is sourced from PubChem (CID 11297888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).