(10R,16R,20R,21S,22R,24E)-20-[(2R,3S,7R,8R,9R)-8-[tert-butyl(dimethyl)silyl]oxy-11-[tert-butyl(diphenyl)silyl]oxy-2-methoxy-3,7,9-trimethyl-6-oxoundecyl]-16-[tert-butyl(diphenyl)silyl]oxy-22-methoxy-10,21-dimethyl-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaene-12,18-dione

C80H111N3O12Si3 — CID 10986094

About (10R,16R,20R,21S,22R,24E)-20-[(2R,3S,7R,8R,9R)-8-[tert-butyl(dimethyl)silyl]oxy-11-[tert-butyl(diphenyl)silyl]oxy-2-methoxy-3,7,9-trimethyl-6-oxoundecyl]-16-[tert-butyl(diphenyl)silyl]oxy-22-methoxy-10,21-dimethyl-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaene-12,18-dione

(10R,16R,20R,21S,22R,24E)-20-[(2R,3S,7R,8R,9R)-8-[tert-butyl(dimethyl)silyl]oxy-11-[tert-butyl(diphenyl)silyl]oxy-2-methoxy-3,7,9-trimethyl-6-oxoundecyl]-16-[tert-butyl(diphenyl)silyl]oxy-22-methoxy-10,21-dimethyl-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaene-12,18-dione (PubChem CID 10986094) has the molecular formula C80H111N3O12Si3 and a molecular weight of 1391.03 g/mol. Its IUPAC name is (10R,16R,20R,21S,22R,24E)-20-[(2R,3S,7R,8R,9R)-8-[tert-butyl(dimethyl)silyl]oxy-11-[tert-butyl(diphenyl)silyl]oxy-2-methoxy-3,7,9-trimethyl-6-oxoundecyl]-16-[tert-butyl(diphenyl)silyl]oxy-22-methoxy-10,21-dimethyl-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaene-12,18-dione.

Molecular Properties

• Compound Name: (10R,16R,20R,21S,22R,24E)-20-[(2R,3S,7R,8R,9R)-8-[tert-butyl(dimethyl)silyl]oxy-11-[tert-butyl(diphenyl)silyl]oxy-2-methoxy-3,7,9-trimethyl-6-oxoundecyl]-16-[tert-butyl(diphenyl)silyl]oxy-22-methoxy-10,21-dimethyl-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaene-12,18-dione
• PubChem CID: 10986094
• Molecular Formula: C80H111N3O12Si3
• Molecular Weight: 1391.03 g/mol
• Exact Mass: 1389.75
• IUPAC Name: (10R,16R,20R,21S,22R,24E)-20-[(2R,3S,7R,8R,9R)-8-[tert-butyl(dimethyl)silyl]oxy-11-[tert-butyl(diphenyl)silyl]oxy-2-methoxy-3,7,9-trimethyl-6-oxoundecyl]-16-[tert-butyl(diphenyl)silyl]oxy-22-methoxy-10,21-dimethyl-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaene-12,18-dione
• SMILES: CO[C@@H]1C/C=C/c2nc(co2)-c2nc(co2)-c2nc(co2)[C@H](C)CC(=O)CCC[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC(=O)O[C@H](C[C@@H](OC)[C@@H](C)CCC(=O)[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H]1C
• InChI: InChI=1S/C80H111N3O12Si3/c1-55(45-46-69(85)58(4)75(95-96(17,18)78(6,7)8)56(2)47-48-92-97(79(9,10)11,62-35-23-19-24-36-62)63-37-25-20-26-38-63)71(88-16)51-72-59(5)70(87-15)43-32-44-73-81-67(53-89-73)76-83-68(54-91-76)77-82-66(52-90-77)57(3)49-60(84)33-31-34-61(50-74(86)93-72)94-98(80(12,13)14,64-39-27-21-28-40-64)65-41-29-22-30-42-65/h19-30,32,35-42,44,52-59,61,70-72,75H,31,33-34,43,45-51H2,1-18H3/b44-32+/t55-,56+,57+,58-,59-,61+,70+,71+,72+,75+/m0/s1
• InChIKey: OMHUGICCBWIMCV-CQWGLRPBSA-N
• XLogP: 16.55
• TPSA: 184.68 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 23
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1391.03
LogP ≤ 5	16.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (10R,16R,20R,21S,22R,24E)-20-[(2R,3S,7R,8R,9R)-8-[tert-butyl(dimethyl)silyl]oxy-11-[tert-butyl(diphenyl)silyl]oxy-2-methoxy-3,7,9-trimethyl-6-oxoundecyl]-16-[tert-butyl(diphenyl)silyl]oxy-22-methoxy-10,21-dimethyl-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaene-12,18-dione?

The IUPAC name of (10R,16R,20R,21S,22R,24E)-20-[(2R,3S,7R,8R,9R)-8-[tert-butyl(dimethyl)silyl]oxy-11-[tert-butyl(diphenyl)silyl]oxy-2-methoxy-3,7,9-trimethyl-6-oxoundecyl]-16-[tert-butyl(diphenyl)silyl]oxy-22-methoxy-10,21-dimethyl-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaene-12,18-dione (CID 10986094) is (10R,16R,20R,21S,22R,24E)-20-[(2R,3S,7R,8R,9R)-8-[tert-butyl(dimethyl)silyl]oxy-11-[tert-butyl(diphenyl)silyl]oxy-2-methoxy-3,7,9-trimethyl-6-oxoundecyl]-16-[tert-butyl(diphenyl)silyl]oxy-22-methoxy-10,21-dimethyl-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaene-12,18-dione.

What is the SMILES notation for (10R,16R,20R,21S,22R,24E)-20-[(2R,3S,7R,8R,9R)-8-[tert-butyl(dimethyl)silyl]oxy-11-[tert-butyl(diphenyl)silyl]oxy-2-methoxy-3,7,9-trimethyl-6-oxoundecyl]-16-[tert-butyl(diphenyl)silyl]oxy-22-methoxy-10,21-dimethyl-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaene-12,18-dione?

The canonical SMILES for (10R,16R,20R,21S,22R,24E)-20-[(2R,3S,7R,8R,9R)-8-[tert-butyl(dimethyl)silyl]oxy-11-[tert-butyl(diphenyl)silyl]oxy-2-methoxy-3,7,9-trimethyl-6-oxoundecyl]-16-[tert-butyl(diphenyl)silyl]oxy-22-methoxy-10,21-dimethyl-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaene-12,18-dione is CO[C@@H]1C/C=C/c2nc(co2)-c2nc(co2)-c2nc(co2)[C@H](C)CC(=O)CCC[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC(=O)O[C@H](C[C@@H](OC)[C@@H](C)CCC(=O)[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H]1C.

What is the InChIKey of (10R,16R,20R,21S,22R,24E)-20-[(2R,3S,7R,8R,9R)-8-[tert-butyl(dimethyl)silyl]oxy-11-[tert-butyl(diphenyl)silyl]oxy-2-methoxy-3,7,9-trimethyl-6-oxoundecyl]-16-[tert-butyl(diphenyl)silyl]oxy-22-methoxy-10,21-dimethyl-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaene-12,18-dione?

The InChIKey is OMHUGICCBWIMCV-CQWGLRPBSA-N. The full InChI is InChI=1S/C80H111N3O12Si3/c1-55(45-46-69(85)58(4)75(95-96(17,18)78(6,7)8)56(2)47-48-92-97(79(9,10)11,62-35-23-19-24-36-62)63-37-25-20-26-38-63)71(88-16)51-72-59(5)70(87-15)43-32-44-73-81-67(53-89-73)76-83-68(54-91-76)77-82-66(52-90-77)57(3)49-60(84)33-31-34-61(50-74(86)93-72)94-98(80(12,13)14,64-39-27-21-28-40-64)65-41-29-22-30-42-65/h19-30,32,35-42,44,52-59,61,70-72,75H,31,33-34,43,45-51H2,1-18H3/b44-32+/t55-,56+,57+,58-,59-,61+,70+,71+,72+,75+/m0/s1.

What are the key properties of (10R,16R,20R,21S,22R,24E)-20-[(2R,3S,7R,8R,9R)-8-[tert-butyl(dimethyl)silyl]oxy-11-[tert-butyl(diphenyl)silyl]oxy-2-methoxy-3,7,9-trimethyl-6-oxoundecyl]-16-[tert-butyl(diphenyl)silyl]oxy-22-methoxy-10,21-dimethyl-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaene-12,18-dione?

(10R,16R,20R,21S,22R,24E)-20-[(2R,3S,7R,8R,9R)-8-[tert-butyl(dimethyl)silyl]oxy-11-[tert-butyl(diphenyl)silyl]oxy-2-methoxy-3,7,9-trimethyl-6-oxoundecyl]-16-[tert-butyl(diphenyl)silyl]oxy-22-methoxy-10,21-dimethyl-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaene-12,18-dione has a molecular weight of 1391.03 g/mol, XLogP of 16.55, 23 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (10R,16R,20R,21S,22R,24E)-20-[(2R,3S,7R,8R,9R)-8-[tert-butyl(dimethyl)silyl]oxy-11-[tert-butyl(diphenyl)silyl]oxy-2-methoxy-3,7,9-trimethyl-6-oxoundecyl]-16-[tert-butyl(diphenyl)silyl]oxy-22-methoxy-10,21-dimethyl-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaene-12,18-dione is sourced from PubChem (CID 10986094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).