24-O,25-O-ditert-butyl 1-O,12-O-dimethyl (2S,3S,10R,11R,13S,14S,21R,22R)-23-benzyl-23,24,25-triazaoctacyclo[10.10.1.13,10.114,21.02,11.04,9.013,22.015,20]pentacosa-4,6,8,15,17,19-hexaene-1,12,24,25-tetracarboxylate

C43H47N3O8 — CID 102119873

IUPAC24-O,25-O-ditert-butyl 1-O,12-O-dimethyl (2S,3S,10R,11R,13S,14S,21R,22R)-23-benzyl-23,24,25-triazaoctacyclo[10.10.1.13,10.114,21.02,11.04,9.013,22.015,20]pentacosa-4,6,8,15,17,19-hexaene-1,12,24,25-tetracarboxylate
SMILESCOC(=O)C12[C@@H]3[C@@H]([C@H]4c5ccccc5[C@@H]3N4C(=O)OC(C)(C)C)C(C(=O)OC)([C@@H]3[C@H]1[C@H]1c4ccccc4[C@@H]3N1C(=O)OC(C)(C)C)N2Cc1ccccc1
InChIInChI=1S/C43H47N3O8/c1-40(2,3)53-38(49)45-32-24-18-12-13-19-25(24)33(45)29-28(32)42(36(47)51-7)30-31(43(29,37(48)52-8)44(42)22-23-16-10-9-11-17-23)35-27-21-15-14-20-26(27)34(30)46(35)39(50)54-41(4,5)6/h9-21,28-35H,22H2,1-8H3/t28-,29+,30+,31-,32+,33-,34-,35+,42?,43?
InChIKeyIVBDIJMXVCFJRK-XQLBZQOFSA-N
MW733.86 g/mol
LogP6.90
Rot. Bonds4

About 24-O,25-O-ditert-butyl 1-O,12-O-dimethyl (2S,3S,10R,11R,13S,14S,21R,22R)-23-benzyl-23,24,25-triazaoctacyclo[10.10.1.13,10.114,21.02,11.04,9.013,22.015,20]pentacosa-4,6,8,15,17,19-hexaene-1,12,24,25-tetracarboxylate

24-O,25-O-ditert-butyl 1-O,12-O-dimethyl (2S,3S,10R,11R,13S,14S,21R,22R)-23-benzyl-23,24,25-triazaoctacyclo[10.10.1.13,10.114,21.02,11.04,9.013,22.015,20]pentacosa-4,6,8,15,17,19-hexaene-1,12,24,25-tetracarboxylate (PubChem CID 102119873) has the molecular formula C43H47N3O8 and a molecular weight of 733.86 g/mol. Its IUPAC name is 24-O,25-O-ditert-butyl 1-O,12-O-dimethyl (2S,3S,10R,11R,13S,14S,21R,22R)-23-benzyl-23,24,25-triazaoctacyclo[10.10.1.13,10.114,21.02,11.04,9.013,22.015,20]pentacosa-4,6,8,15,17,19-hexaene-1,12,24,25-tetracarboxylate.

Molecular Properties

Compound Name24-O,25-O-ditert-butyl 1-O,12-O-dimethyl (2S,3S,10R,11R,13S,14S,21R,22R)-23-benzyl-23,24,25-triazaoctacyclo[10.10.1.13,10.114,21.02,11.04,9.013,22.015,20]pentacosa-4,6,8,15,17,19-hexaene-1,12,24,25-tetracarboxylate
PubChem CID102119873
Molecular FormulaC43H47N3O8
Molecular Weight733.86 g/mol
Exact Mass733.34
IUPAC Name24-O,25-O-ditert-butyl 1-O,12-O-dimethyl (2S,3S,10R,11R,13S,14S,21R,22R)-23-benzyl-23,24,25-triazaoctacyclo[10.10.1.13,10.114,21.02,11.04,9.013,22.015,20]pentacosa-4,6,8,15,17,19-hexaene-1,12,24,25-tetracarboxylate
SMILESCOC(=O)C12[C@@H]3[C@@H]([C@H]4c5ccccc5[C@@H]3N4C(=O)OC(C)(C)C)C(C(=O)OC)([C@@H]3[C@H]1[C@H]1c4ccccc4[C@@H]3N1C(=O)OC(C)(C)C)N2Cc1ccccc1
InChIInChI=1S/C43H47N3O8/c1-40(2,3)53-38(49)45-32-24-18-12-13-19-25(24)33(45)29-28(32)42(36(47)51-7)30-31(43(29,37(48)52-8)44(42)22-23-16-10-9-11-17-23)35-27-21-15-14-20-26(27)34(30)46(35)39(50)54-41(4,5)6/h9-21,28-35H,22H2,1-8H3/t28-,29+,30+,31-,32+,33-,34-,35+,42?,43?
InChIKeyIVBDIJMXVCFJRK-XQLBZQOFSA-N
XLogP6.90
TPSA114.92 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.86
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 24-O,25-O-ditert-butyl 1-O,12-O-dimethyl (2S,3S,10R,11R,13S,14S,21R,22R)-23-benzyl-23,24,25-triazaoctacyclo[10.10.1.13,10.114,21.02,11.04,9.013,22.015,20]pentacosa-4,6,8,15,17,19-hexaene-1,12,24,25-tetracarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 24-O,25-O-ditert-butyl 1-O,12-O-dimethyl (2S,3S,10R,11R,13S,14S,21R,22R)-23-benzyl-23,24,25-triazaoctacyclo[10.10.1.13,10.114,21.02,11.04,9.013,22.015,20]pentacosa-4,6,8,15,17,19-hexaene-1,12,24,25-tetracarboxylate?
The IUPAC name of 24-O,25-O-ditert-butyl 1-O,12-O-dimethyl (2S,3S,10R,11R,13S,14S,21R,22R)-23-benzyl-23,24,25-triazaoctacyclo[10.10.1.13,10.114,21.02,11.04,9.013,22.015,20]pentacosa-4,6,8,15,17,19-hexaene-1,12,24,25-tetracarboxylate (CID 102119873) is 24-O,25-O-ditert-butyl 1-O,12-O-dimethyl (2S,3S,10R,11R,13S,14S,21R,22R)-23-benzyl-23,24,25-triazaoctacyclo[10.10.1.13,10.114,21.02,11.04,9.013,22.015,20]pentacosa-4,6,8,15,17,19-hexaene-1,12,24,25-tetracarboxylate.
What is the SMILES notation for 24-O,25-O-ditert-butyl 1-O,12-O-dimethyl (2S,3S,10R,11R,13S,14S,21R,22R)-23-benzyl-23,24,25-triazaoctacyclo[10.10.1.13,10.114,21.02,11.04,9.013,22.015,20]pentacosa-4,6,8,15,17,19-hexaene-1,12,24,25-tetracarboxylate?
The canonical SMILES for 24-O,25-O-ditert-butyl 1-O,12-O-dimethyl (2S,3S,10R,11R,13S,14S,21R,22R)-23-benzyl-23,24,25-triazaoctacyclo[10.10.1.13,10.114,21.02,11.04,9.013,22.015,20]pentacosa-4,6,8,15,17,19-hexaene-1,12,24,25-tetracarboxylate is COC(=O)C12[C@@H]3[C@@H]([C@H]4c5ccccc5[C@@H]3N4C(=O)OC(C)(C)C)C(C(=O)OC)([C@@H]3[C@H]1[C@H]1c4ccccc4[C@@H]3N1C(=O)OC(C)(C)C)N2Cc1ccccc1.
What is the InChIKey of 24-O,25-O-ditert-butyl 1-O,12-O-dimethyl (2S,3S,10R,11R,13S,14S,21R,22R)-23-benzyl-23,24,25-triazaoctacyclo[10.10.1.13,10.114,21.02,11.04,9.013,22.015,20]pentacosa-4,6,8,15,17,19-hexaene-1,12,24,25-tetracarboxylate?
The InChIKey is IVBDIJMXVCFJRK-XQLBZQOFSA-N. The full InChI is InChI=1S/C43H47N3O8/c1-40(2,3)53-38(49)45-32-24-18-12-13-19-25(24)33(45)29-28(32)42(36(47)51-7)30-31(43(29,37(48)52-8)44(42)22-23-16-10-9-11-17-23)35-27-21-15-14-20-26(27)34(30)46(35)39(50)54-41(4,5)6/h9-21,28-35H,22H2,1-8H3/t28-,29+,30+,31-,32+,33-,34-,35+,42?,43?.
What are the key properties of 24-O,25-O-ditert-butyl 1-O,12-O-dimethyl (2S,3S,10R,11R,13S,14S,21R,22R)-23-benzyl-23,24,25-triazaoctacyclo[10.10.1.13,10.114,21.02,11.04,9.013,22.015,20]pentacosa-4,6,8,15,17,19-hexaene-1,12,24,25-tetracarboxylate?
24-O,25-O-ditert-butyl 1-O,12-O-dimethyl (2S,3S,10R,11R,13S,14S,21R,22R)-23-benzyl-23,24,25-triazaoctacyclo[10.10.1.13,10.114,21.02,11.04,9.013,22.015,20]pentacosa-4,6,8,15,17,19-hexaene-1,12,24,25-tetracarboxylate has a molecular weight of 733.86 g/mol, XLogP of 6.90, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 24-O,25-O-ditert-butyl 1-O,12-O-dimethyl (2S,3S,10R,11R,13S,14S,21R,22R)-23-benzyl-23,24,25-triazaoctacyclo[10.10.1.13,10.114,21.02,11.04,9.013,22.015,20]pentacosa-4,6,8,15,17,19-hexaene-1,12,24,25-tetracarboxylate is sourced from PubChem (CID 102119873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).