2-[(Z)-[(1'R,9'S,12'S,15'R,16'E,18'R,19'S,21'R,23'S,24'E,26'E,28'E,30'S,32'S,35'R)-1',18'-dihydroxy-12'-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19',30'-dimethoxy-15',17',21',23',29',35'-hexamethyl-2',3',10'-trioxospiro[1,3-dithiolane-2,14'-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene]-20'-ylidene]amino]oxyacetic acid

C55H86N2O14S2 — CID 166008437

About 2-[(Z)-[(1'R,9'S,12'S,15'R,16'E,18'R,19'S,21'R,23'S,24'E,26'E,28'E,30'S,32'S,35'R)-1',18'-dihydroxy-12'-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19',30'-dimethoxy-15',17',21',23',29',35'-hexamethyl-2',3',10'-trioxospiro[1,3-dithiolane-2,14'-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene]-20'-ylidene]amino]oxyacetic acid

2-[(Z)-[(1'R,9'S,12'S,15'R,16'E,18'R,19'S,21'R,23'S,24'E,26'E,28'E,30'S,32'S,35'R)-1',18'-dihydroxy-12'-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19',30'-dimethoxy-15',17',21',23',29',35'-hexamethyl-2',3',10'-trioxospiro[1,3-dithiolane-2,14'-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene]-20'-ylidene]amino]oxyacetic acid (PubChem CID 166008437) has the molecular formula C55H86N2O14S2 and a molecular weight of 1063.43 g/mol. Its IUPAC name is 2-[(Z)-[(1'R,9'S,12'S,15'R,16'E,18'R,19'S,21'R,23'S,24'E,26'E,28'E,30'S,32'S,35'R)-1',18'-dihydroxy-12'-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19',30'-dimethoxy-15',17',21',23',29',35'-hexamethyl-2',3',10'-trioxospiro[1,3-dithiolane-2,14'-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene]-20'-ylidene]amino]oxyacetic acid.

Molecular Properties

• Compound Name: 2-[(Z)-[(1'R,9'S,12'S,15'R,16'E,18'R,19'S,21'R,23'S,24'E,26'E,28'E,30'S,32'S,35'R)-1',18'-dihydroxy-12'-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19',30'-dimethoxy-15',17',21',23',29',35'-hexamethyl-2',3',10'-trioxospiro[1,3-dithiolane-2,14'-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene]-20'-ylidene]amino]oxyacetic acid
• PubChem CID: 166008437
• Molecular Formula: C55H86N2O14S2
• Molecular Weight: 1063.43 g/mol
• Exact Mass: 1062.55
• IUPAC Name: 2-[(Z)-[(1'R,9'S,12'S,15'R,16'E,18'R,19'S,21'R,23'S,24'E,26'E,28'E,30'S,32'S,35'R)-1',18'-dihydroxy-12'-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19',30'-dimethoxy-15',17',21',23',29',35'-hexamethyl-2',3',10'-trioxospiro[1,3-dithiolane-2,14'-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene]-20'-ylidene]amino]oxyacetic acid
• SMILES: CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC2(SCCS2)[C@H](C)/C=C(/C)[C@@H](O)[C@@H](OC)/C(=N\OCC(=O)O)[C@H](C)C[C@H](C)/C=C\C=C\C=C\1C
• InChI: InChI=1S/C55H86N2O14S2/c1-33-16-12-11-13-17-34(2)44(66-8)30-41-21-19-38(6)55(65,71-41)51(62)52(63)57-23-15-14-18-42(57)53(64)70-46(35(3)28-40-20-22-43(58)45(29-40)67-9)31-54(72-24-25-73-54)39(7)27-37(5)49(61)50(68-10)48(36(4)26-33)56-69-32-47(59)60/h11-13,16-17,27,33,35-36,38-46,49-50,58,61,65H,14-15,18-26,28-32H2,1-10H3,(H,59,60)/b13-11+,16-12-,34-17+,37-27-,56-48-/t33-,35-,36-,38-,39-,40+,41+,42+,43-,44+,45-,46+,49-,50+,55-/m1/s1
• InChIKey: YAZUFLBOXZQYOY-XEBFWTTQSA-N
• XLogP: 7.68
• TPSA: 220.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1063.43
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-[(1'R,9'S,12'S,15'R,16'E,18'R,19'S,21'R,23'S,24'E,26'E,28'E,30'S,32'S,35'R)-1',18'-dihydroxy-12'-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19',30'-dimethoxy-15',17',21',23',29',35'-hexamethyl-2',3',10'-trioxospiro[1,3-dithiolane-2,14'-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene]-20'-ylidene]amino]oxyacetic acid?

The IUPAC name of 2-[(Z)-[(1'R,9'S,12'S,15'R,16'E,18'R,19'S,21'R,23'S,24'E,26'E,28'E,30'S,32'S,35'R)-1',18'-dihydroxy-12'-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19',30'-dimethoxy-15',17',21',23',29',35'-hexamethyl-2',3',10'-trioxospiro[1,3-dithiolane-2,14'-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene]-20'-ylidene]amino]oxyacetic acid (CID 166008437) is 2-[(Z)-[(1'R,9'S,12'S,15'R,16'E,18'R,19'S,21'R,23'S,24'E,26'E,28'E,30'S,32'S,35'R)-1',18'-dihydroxy-12'-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19',30'-dimethoxy-15',17',21',23',29',35'-hexamethyl-2',3',10'-trioxospiro[1,3-dithiolane-2,14'-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene]-20'-ylidene]amino]oxyacetic acid.

What is the SMILES notation for 2-[(Z)-[(1'R,9'S,12'S,15'R,16'E,18'R,19'S,21'R,23'S,24'E,26'E,28'E,30'S,32'S,35'R)-1',18'-dihydroxy-12'-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19',30'-dimethoxy-15',17',21',23',29',35'-hexamethyl-2',3',10'-trioxospiro[1,3-dithiolane-2,14'-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene]-20'-ylidene]amino]oxyacetic acid?

The canonical SMILES for 2-[(Z)-[(1'R,9'S,12'S,15'R,16'E,18'R,19'S,21'R,23'S,24'E,26'E,28'E,30'S,32'S,35'R)-1',18'-dihydroxy-12'-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19',30'-dimethoxy-15',17',21',23',29',35'-hexamethyl-2',3',10'-trioxospiro[1,3-dithiolane-2,14'-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene]-20'-ylidene]amino]oxyacetic acid is CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC2(SCCS2)[C@H](C)/C=C(/C)[C@@H](O)[C@@H](OC)/C(=N\OCC(=O)O)[C@H](C)C[C@H](C)/C=C\C=C\C=C\1C.

What is the InChIKey of 2-[(Z)-[(1'R,9'S,12'S,15'R,16'E,18'R,19'S,21'R,23'S,24'E,26'E,28'E,30'S,32'S,35'R)-1',18'-dihydroxy-12'-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19',30'-dimethoxy-15',17',21',23',29',35'-hexamethyl-2',3',10'-trioxospiro[1,3-dithiolane-2,14'-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene]-20'-ylidene]amino]oxyacetic acid?

The InChIKey is YAZUFLBOXZQYOY-XEBFWTTQSA-N. The full InChI is InChI=1S/C55H86N2O14S2/c1-33-16-12-11-13-17-34(2)44(66-8)30-41-21-19-38(6)55(65,71-41)51(62)52(63)57-23-15-14-18-42(57)53(64)70-46(35(3)28-40-20-22-43(58)45(29-40)67-9)31-54(72-24-25-73-54)39(7)27-37(5)49(61)50(68-10)48(36(4)26-33)56-69-32-47(59)60/h11-13,16-17,27,33,35-36,38-46,49-50,58,61,65H,14-15,18-26,28-32H2,1-10H3,(H,59,60)/b13-11+,16-12-,34-17+,37-27-,56-48-/t33-,35-,36-,38-,39-,40+,41+,42+,43-,44+,45-,46+,49-,50+,55-/m1/s1.

What are the key properties of 2-[(Z)-[(1'R,9'S,12'S,15'R,16'E,18'R,19'S,21'R,23'S,24'E,26'E,28'E,30'S,32'S,35'R)-1',18'-dihydroxy-12'-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19',30'-dimethoxy-15',17',21',23',29',35'-hexamethyl-2',3',10'-trioxospiro[1,3-dithiolane-2,14'-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene]-20'-ylidene]amino]oxyacetic acid?

2-[(Z)-[(1'R,9'S,12'S,15'R,16'E,18'R,19'S,21'R,23'S,24'E,26'E,28'E,30'S,32'S,35'R)-1',18'-dihydroxy-12'-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19',30'-dimethoxy-15',17',21',23',29',35'-hexamethyl-2',3',10'-trioxospiro[1,3-dithiolane-2,14'-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene]-20'-ylidene]amino]oxyacetic acid has a molecular weight of 1063.43 g/mol, XLogP of 7.68, 9 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(Z)-[(1'R,9'S,12'S,15'R,16'E,18'R,19'S,21'R,23'S,24'E,26'E,28'E,30'S,32'S,35'R)-1',18'-dihydroxy-12'-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19',30'-dimethoxy-15',17',21',23',29',35'-hexamethyl-2',3',10'-trioxospiro[1,3-dithiolane-2,14'-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene]-20'-ylidene]amino]oxyacetic acid is sourced from PubChem (CID 166008437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).