ditert-butyl 1-[(1S,9S,10S,15R,16R,17S)-4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]triazole-4,5-dicarboxylate

C43H55N5O12 — CID 6627017

About ditert-butyl 1-[(1S,9S,10S,15R,16R,17S)-4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]triazole-4,5-dicarboxylate

ditert-butyl 1-[(1S,9S,10S,15R,16R,17S)-4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]triazole-4,5-dicarboxylate (PubChem CID 6627017) has the molecular formula C43H55N5O12 and a molecular weight of 833.94 g/mol. Its IUPAC name is ditert-butyl 1-[(1S,9S,10S,15R,16R,17S)-4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]triazole-4,5-dicarboxylate.

Molecular Properties

• Compound Name: ditert-butyl 1-[(1S,9S,10S,15R,16R,17S)-4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]triazole-4,5-dicarboxylate
• PubChem CID: 6627017
• Molecular Formula: C43H55N5O12
• Molecular Weight: 833.94 g/mol
• Exact Mass: 833.38
• IUPAC Name: ditert-butyl 1-[(1S,9S,10S,15R,16R,17S)-4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]triazole-4,5-dicarboxylate
• SMILES: CC(C)(C)OC(=O)c1nnn([C@H]2CC(=NOCc3ccc([N+](=O)[O-])cc3)C3=C[C@H](CCCCO)[C@@H](CCCCO)[C@@H]4c5cc(O)ccc5O[C@@]2(O)[C@H]34)c1C(=O)OC(C)(C)C
• InChI: InChI=1S/C43H55N5O12/c1-41(2,3)59-39(52)37-38(40(53)60-42(4,5)6)47(46-44-37)34-23-32(45-57-24-25-13-15-27(16-14-25)48(55)56)30-21-26(11-7-9-19-49)29(12-8-10-20-50)35-31-22-28(51)17-18-33(31)58-43(34,54)36(30)35/h13-18,21-22,26,29,34-36,49-51,54H,7-12,19-20,23-24H2,1-6H3/t26-,29+,34-,35+,36+,43+/m0/s1
• InChIKey: CQDCHVLXXRDDOG-JVTUPMJPSA-N
• XLogP: 6.30
• TPSA: 238.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	833.94
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 1-[(1S,9S,10S,15R,16R,17S)-4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]triazole-4,5-dicarboxylate?

The IUPAC name of ditert-butyl 1-[(1S,9S,10S,15R,16R,17S)-4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]triazole-4,5-dicarboxylate (CID 6627017) is ditert-butyl 1-[(1S,9S,10S,15R,16R,17S)-4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]triazole-4,5-dicarboxylate.

What is the SMILES notation for ditert-butyl 1-[(1S,9S,10S,15R,16R,17S)-4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]triazole-4,5-dicarboxylate?

The canonical SMILES for ditert-butyl 1-[(1S,9S,10S,15R,16R,17S)-4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]triazole-4,5-dicarboxylate is CC(C)(C)OC(=O)c1nnn([C@H]2CC(=NOCc3ccc([N+](=O)[O-])cc3)C3=C[C@H](CCCCO)[C@@H](CCCCO)[C@@H]4c5cc(O)ccc5O[C@@]2(O)[C@H]34)c1C(=O)OC(C)(C)C.

What is the InChIKey of ditert-butyl 1-[(1S,9S,10S,15R,16R,17S)-4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]triazole-4,5-dicarboxylate?

The InChIKey is CQDCHVLXXRDDOG-JVTUPMJPSA-N. The full InChI is InChI=1S/C43H55N5O12/c1-41(2,3)59-39(52)37-38(40(53)60-42(4,5)6)47(46-44-37)34-23-32(45-57-24-25-13-15-27(16-14-25)48(55)56)30-21-26(11-7-9-19-49)29(12-8-10-20-50)35-31-22-28(51)17-18-33(31)58-43(34,54)36(30)35/h13-18,21-22,26,29,34-36,49-51,54H,7-12,19-20,23-24H2,1-6H3/t26-,29+,34-,35+,36+,43+/m0/s1.

What are the key properties of ditert-butyl 1-[(1S,9S,10S,15R,16R,17S)-4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]triazole-4,5-dicarboxylate?

ditert-butyl 1-[(1S,9S,10S,15R,16R,17S)-4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]triazole-4,5-dicarboxylate has a molecular weight of 833.94 g/mol, XLogP of 6.30, 15 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl 1-[(1S,9S,10S,15R,16R,17S)-4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]triazole-4,5-dicarboxylate is sourced from PubChem (CID 6627017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).