dimethyl 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

C37H43N5O12 — CID 6627015

About dimethyl 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

dimethyl 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 6627015) has the molecular formula C37H43N5O12 and a molecular weight of 749.77 g/mol. Its IUPAC name is dimethyl 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: dimethyl 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: 6627015
• Molecular Formula: C37H43N5O12
• Molecular Weight: 749.77 g/mol
• Exact Mass: 749.29
• IUPAC Name: dimethyl 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: COC(=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
• InChI: InChI=1S/C37H43N5O12/c1-51-35(46)33-34(36(47)52-2)41(40-38-33)30-19-28(39-53-20-21-9-11-23(12-10-21)42(49)50)26-17-22(7-3-5-15-43)25(8-4-6-16-44)31-27-18-24(45)13-14-29(27)54-37(30,48)32(26)31/h9-14,17-18,22,25,30-32,43-45,48H,3-8,15-16,19-20H2,1-2H3/t22-,25+,30-,31+,32+,37+/m0/s1
• InChIKey: RSPCTEFLVPVQBT-OZTNQTHYSA-N
• XLogP: 3.96
• TPSA: 238.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.77
LogP ≤ 5	3.96
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 dimethyl 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 dimethyl 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 6627015) is dimethyl 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 dimethyl 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 dimethyl 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 COC(=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.

What is the InChIKey of dimethyl 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 RSPCTEFLVPVQBT-OZTNQTHYSA-N. The full InChI is InChI=1S/C37H43N5O12/c1-51-35(46)33-34(36(47)52-2)41(40-38-33)30-19-28(39-53-20-21-9-11-23(12-10-21)42(49)50)26-17-22(7-3-5-15-43)25(8-4-6-16-44)31-27-18-24(45)13-14-29(27)54-37(30,48)32(26)31/h9-14,17-18,22,25,30-32,43-45,48H,3-8,15-16,19-20H2,1-2H3/t22-,25+,30-,31+,32+,37+/m0/s1.

What are the key properties of dimethyl 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?

dimethyl 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 749.77 g/mol, XLogP of 3.96, 15 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 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 6627015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).