(2R,5S,11S,14S,17R,18E)-17-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,26,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone;(2R,5S,11S,14S,17R,18E)-17-[(1R)-1-hydroxyethyl]-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,26,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone

C68H94N8O12Si — CID 159558648

About (2R,5S,11S,14S,17R,18E)-17-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,26,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone;(2R,5S,11S,14S,17R,18E)-17-[(1R)-1-hydroxyethyl]-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,26,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone

(2R,5S,11S,14S,17R,18E)-17-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,26,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone;(2R,5S,11S,14S,17R,18E)-17-[(1R)-1-hydroxyethyl]-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,26,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone (PubChem CID 159558648) has the molecular formula C68H94N8O12Si and a molecular weight of 1243.63 g/mol. Its IUPAC name is (2R,5S,11S,14S,17R,18E)-17-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,26,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone;(2R,5S,11S,14S,17R,18E)-17-[(1R)-1-hydroxyethyl]-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,26,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone.

Molecular Properties

• Compound Name: (2R,5S,11S,14S,17R,18E)-17-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,26,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone;(2R,5S,11S,14S,17R,18E)-17-[(1R)-1-hydroxyethyl]-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,26,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone
• PubChem CID: 159558648
• Molecular Formula: C68H94N8O12Si
• Molecular Weight: 1243.63 g/mol
• Exact Mass: 1242.68
• IUPAC Name: (2R,5S,11S,14S,17R,18E)-17-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,26,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone;(2R,5S,11S,14S,17R,18E)-17-[(1R)-1-hydroxyethyl]-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,26,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone
• SMILES: CC(C)[C@@H]1CC(=O)[C@@H]([C@@H](C)O)/C=C/c2ccc3ccc(nc3c2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC1=O.CC(C)[C@@H]1CC(=O)[C@@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)/C=C/c2ccc3ccc(nc3c2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC1=O
• InChI: InChI=1S/C37H54N4O6Si.C31H40N4O6/c1-22(2)29-21-33(42)28(24(4)47-48(9,10)37(6,7)8)17-14-26-13-15-27-16-18-30(39-32(27)20-26)25(5)46-36(45)31-12-11-19-41(40-31)35(44)23(3)38-34(29)43;1-17(2)24-16-28(37)23(19(4)36)12-9-21-8-10-22-11-13-25(33-27(22)15-21)20(5)41-31(40)26-7-6-14-35(34-26)30(39)18(3)32-29(24)38/h13-18,20,22-25,28-29,31,40H,11-12,19,21H2,1-10H3,(H,38,43);8-13,15,17-20,23-24,26,34,36H,6-7,14,16H2,1-5H3,(H,32,38)/b17-14+;12-9+/t23-,24+,25+,28+,29-,31-;18-,19+,20+,23+,24-,26-/m00/s1
• InChIKey: MGHWXSMMBDTDSI-AVIFNJHFSA-N
• XLogP: 9.22
• TPSA: 264.86 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 6
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1243.63
LogP ≤ 5	9.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,5S,11S,14S,17R,18E)-17-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,26,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone;(2R,5S,11S,14S,17R,18E)-17-[(1R)-1-hydroxyethyl]-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,26,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone?

The IUPAC name of (2R,5S,11S,14S,17R,18E)-17-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,26,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone;(2R,5S,11S,14S,17R,18E)-17-[(1R)-1-hydroxyethyl]-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,26,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone (CID 159558648) is (2R,5S,11S,14S,17R,18E)-17-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,26,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone;(2R,5S,11S,14S,17R,18E)-17-[(1R)-1-hydroxyethyl]-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,26,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone.

What is the SMILES notation for (2R,5S,11S,14S,17R,18E)-17-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,26,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone;(2R,5S,11S,14S,17R,18E)-17-[(1R)-1-hydroxyethyl]-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,26,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone?

The canonical SMILES for (2R,5S,11S,14S,17R,18E)-17-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,26,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone;(2R,5S,11S,14S,17R,18E)-17-[(1R)-1-hydroxyethyl]-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,26,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone is CC(C)[C@@H]1CC(=O)[C@@H]([C@@H](C)O)/C=C/c2ccc3ccc(nc3c2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC1=O.CC(C)[C@@H]1CC(=O)[C@@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)/C=C/c2ccc3ccc(nc3c2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC1=O.

What is the InChIKey of (2R,5S,11S,14S,17R,18E)-17-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,26,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone;(2R,5S,11S,14S,17R,18E)-17-[(1R)-1-hydroxyethyl]-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,26,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone?

The InChIKey is MGHWXSMMBDTDSI-AVIFNJHFSA-N. The full InChI is InChI=1S/C37H54N4O6Si.C31H40N4O6/c1-22(2)29-21-33(42)28(24(4)47-48(9,10)37(6,7)8)17-14-26-13-15-27-16-18-30(39-32(27)20-26)25(5)46-36(45)31-12-11-19-41(40-31)35(44)23(3)38-34(29)43;1-17(2)24-16-28(37)23(19(4)36)12-9-21-8-10-22-11-13-25(33-27(22)15-21)20(5)41-31(40)26-7-6-14-35(34-26)30(39)18(3)32-29(24)38/h13-18,20,22-25,28-29,31,40H,11-12,19,21H2,1-10H3,(H,38,43);8-13,15,17-20,23-24,26,34,36H,6-7,14,16H2,1-5H3,(H,32,38)/b17-14+;12-9+/t23-,24+,25+,28+,29-,31-;18-,19+,20+,23+,24-,26-/m00/s1.

What are the key properties of (2R,5S,11S,14S,17R,18E)-17-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,26,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone;(2R,5S,11S,14S,17R,18E)-17-[(1R)-1-hydroxyethyl]-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,26,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone?

(2R,5S,11S,14S,17R,18E)-17-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,26,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone;(2R,5S,11S,14S,17R,18E)-17-[(1R)-1-hydroxyethyl]-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,26,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone has a molecular weight of 1243.63 g/mol, XLogP of 9.22, 6 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S,11S,14S,17R,18E)-17-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,26,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone;(2R,5S,11S,14S,17R,18E)-17-[(1R)-1-hydroxyethyl]-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,26,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone is sourced from PubChem (CID 159558648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).