(1S,7R,8S,12R,13S,19R,20S,24R)-1,7,13,19-tetrakis[tert-butyl(dimethyl)silyl]-10,22-dimethyl-25,26-dioxa-10,22-diazaoctacyclo[17.5.1.17,13.02,18.03,15.06,14.08,12.020,24]hexacosa-2(18),3(15),4,6(14),16-pentaene-9,11,21,23-tetrone

C48H74N2O6Si4 — CID 139091182

About (1S,7R,8S,12R,13S,19R,20S,24R)-1,7,13,19-tetrakis[tert-butyl(dimethyl)silyl]-10,22-dimethyl-25,26-dioxa-10,22-diazaoctacyclo[17.5.1.17,13.02,18.03,15.06,14.08,12.020,24]hexacosa-2(18),3(15),4,6(14),16-pentaene-9,11,21,23-tetrone

(1S,7R,8S,12R,13S,19R,20S,24R)-1,7,13,19-tetrakis[tert-butyl(dimethyl)silyl]-10,22-dimethyl-25,26-dioxa-10,22-diazaoctacyclo[17.5.1.17,13.02,18.03,15.06,14.08,12.020,24]hexacosa-2(18),3(15),4,6(14),16-pentaene-9,11,21,23-tetrone (PubChem CID 139091182) has the molecular formula C48H74N2O6Si4 and a molecular weight of 887.47 g/mol. Its IUPAC name is (1S,7R,8S,12R,13S,19R,20S,24R)-1,7,13,19-tetrakis[tert-butyl(dimethyl)silyl]-10,22-dimethyl-25,26-dioxa-10,22-diazaoctacyclo[17.5.1.17,13.02,18.03,15.06,14.08,12.020,24]hexacosa-2(18),3(15),4,6(14),16-pentaene-9,11,21,23-tetrone.

Molecular Properties

• Compound Name: (1S,7R,8S,12R,13S,19R,20S,24R)-1,7,13,19-tetrakis[tert-butyl(dimethyl)silyl]-10,22-dimethyl-25,26-dioxa-10,22-diazaoctacyclo[17.5.1.17,13.02,18.03,15.06,14.08,12.020,24]hexacosa-2(18),3(15),4,6(14),16-pentaene-9,11,21,23-tetrone
• PubChem CID: 139091182
• Molecular Formula: C48H74N2O6Si4
• Molecular Weight: 887.47 g/mol
• Exact Mass: 886.46
• IUPAC Name: (1S,7R,8S,12R,13S,19R,20S,24R)-1,7,13,19-tetrakis[tert-butyl(dimethyl)silyl]-10,22-dimethyl-25,26-dioxa-10,22-diazaoctacyclo[17.5.1.17,13.02,18.03,15.06,14.08,12.020,24]hexacosa-2(18),3(15),4,6(14),16-pentaene-9,11,21,23-tetrone
• SMILES: CN1C(=O)[C@@H]2[C@H](C1=O)[C@@]1([Si](C)(C)C(C)(C)C)O[C@]2([Si](C)(C)C(C)(C)C)c2ccc3c4c(ccc3c21)[C@@]1([Si](C)(C)C(C)(C)C)O[C@]4([Si](C)(C)C(C)(C)C)[C@H]2C(=O)N(C)C(=O)[C@H]21
• InChI: InChI=1S/C48H74N2O6Si4/c1-41(2,3)57(15,16)45-29-25-23-28-27(31(29)47(55-45,59(19,20)43(7,8)9)35-33(45)37(51)49(13)39(35)53)24-26-30-32(28)48(60(21,22)44(10,11)12)36-34(38(52)50(14)40(36)54)46(30,56-48)58(17,18)42(4,5)6/h23-26,33-36H,1-22H3/t33-,34-,35+,36+,45-,46-,47+,48+/m0/s1
• InChIKey: YXGUVJDJOXJBJD-XINOFPIASA-N
• XLogP: 10.36
• TPSA: 93.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	887.47
LogP ≤ 5	10.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,7R,8S,12R,13S,19R,20S,24R)-1,7,13,19-tetrakis[tert-butyl(dimethyl)silyl]-10,22-dimethyl-25,26-dioxa-10,22-diazaoctacyclo[17.5.1.17,13.02,18.03,15.06,14.08,12.020,24]hexacosa-2(18),3(15),4,6(14),16-pentaene-9,11,21,23-tetrone?

The IUPAC name of (1S,7R,8S,12R,13S,19R,20S,24R)-1,7,13,19-tetrakis[tert-butyl(dimethyl)silyl]-10,22-dimethyl-25,26-dioxa-10,22-diazaoctacyclo[17.5.1.17,13.02,18.03,15.06,14.08,12.020,24]hexacosa-2(18),3(15),4,6(14),16-pentaene-9,11,21,23-tetrone (CID 139091182) is (1S,7R,8S,12R,13S,19R,20S,24R)-1,7,13,19-tetrakis[tert-butyl(dimethyl)silyl]-10,22-dimethyl-25,26-dioxa-10,22-diazaoctacyclo[17.5.1.17,13.02,18.03,15.06,14.08,12.020,24]hexacosa-2(18),3(15),4,6(14),16-pentaene-9,11,21,23-tetrone.

What is the SMILES notation for (1S,7R,8S,12R,13S,19R,20S,24R)-1,7,13,19-tetrakis[tert-butyl(dimethyl)silyl]-10,22-dimethyl-25,26-dioxa-10,22-diazaoctacyclo[17.5.1.17,13.02,18.03,15.06,14.08,12.020,24]hexacosa-2(18),3(15),4,6(14),16-pentaene-9,11,21,23-tetrone?

The canonical SMILES for (1S,7R,8S,12R,13S,19R,20S,24R)-1,7,13,19-tetrakis[tert-butyl(dimethyl)silyl]-10,22-dimethyl-25,26-dioxa-10,22-diazaoctacyclo[17.5.1.17,13.02,18.03,15.06,14.08,12.020,24]hexacosa-2(18),3(15),4,6(14),16-pentaene-9,11,21,23-tetrone is CN1C(=O)[C@@H]2[C@H](C1=O)[C@@]1([Si](C)(C)C(C)(C)C)O[C@]2([Si](C)(C)C(C)(C)C)c2ccc3c4c(ccc3c21)[C@@]1([Si](C)(C)C(C)(C)C)O[C@]4([Si](C)(C)C(C)(C)C)[C@H]2C(=O)N(C)C(=O)[C@H]21.

What is the InChIKey of (1S,7R,8S,12R,13S,19R,20S,24R)-1,7,13,19-tetrakis[tert-butyl(dimethyl)silyl]-10,22-dimethyl-25,26-dioxa-10,22-diazaoctacyclo[17.5.1.17,13.02,18.03,15.06,14.08,12.020,24]hexacosa-2(18),3(15),4,6(14),16-pentaene-9,11,21,23-tetrone?

The InChIKey is YXGUVJDJOXJBJD-XINOFPIASA-N. The full InChI is InChI=1S/C48H74N2O6Si4/c1-41(2,3)57(15,16)45-29-25-23-28-27(31(29)47(55-45,59(19,20)43(7,8)9)35-33(45)37(51)49(13)39(35)53)24-26-30-32(28)48(60(21,22)44(10,11)12)36-34(38(52)50(14)40(36)54)46(30,56-48)58(17,18)42(4,5)6/h23-26,33-36H,1-22H3/t33-,34-,35+,36+,45-,46-,47+,48+/m0/s1.

What are the key properties of (1S,7R,8S,12R,13S,19R,20S,24R)-1,7,13,19-tetrakis[tert-butyl(dimethyl)silyl]-10,22-dimethyl-25,26-dioxa-10,22-diazaoctacyclo[17.5.1.17,13.02,18.03,15.06,14.08,12.020,24]hexacosa-2(18),3(15),4,6(14),16-pentaene-9,11,21,23-tetrone?

(1S,7R,8S,12R,13S,19R,20S,24R)-1,7,13,19-tetrakis[tert-butyl(dimethyl)silyl]-10,22-dimethyl-25,26-dioxa-10,22-diazaoctacyclo[17.5.1.17,13.02,18.03,15.06,14.08,12.020,24]hexacosa-2(18),3(15),4,6(14),16-pentaene-9,11,21,23-tetrone has a molecular weight of 887.47 g/mol, XLogP of 10.36, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,7R,8S,12R,13S,19R,20S,24R)-1,7,13,19-tetrakis[tert-butyl(dimethyl)silyl]-10,22-dimethyl-25,26-dioxa-10,22-diazaoctacyclo[17.5.1.17,13.02,18.03,15.06,14.08,12.020,24]hexacosa-2(18),3(15),4,6(14),16-pentaene-9,11,21,23-tetrone is sourced from PubChem (CID 139091182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).