(1S,9S,10S,15R,16R,17S)-10-(5-butyltriazol-1-yl)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraene-4,9-diol

C31H44N4O6 — CID 6627049

About (1S,9S,10S,15R,16R,17S)-10-(5-butyltriazol-1-yl)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraene-4,9-diol

(1S,9S,10S,15R,16R,17S)-10-(5-butyltriazol-1-yl)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraene-4,9-diol (PubChem CID 6627049) has the molecular formula C31H44N4O6 and a molecular weight of 568.72 g/mol. Its IUPAC name is (1S,9S,10S,15R,16R,17S)-10-(5-butyltriazol-1-yl)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraene-4,9-diol.

Molecular Properties

• Compound Name: (1S,9S,10S,15R,16R,17S)-10-(5-butyltriazol-1-yl)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraene-4,9-diol
• PubChem CID: 6627049
• Molecular Formula: C31H44N4O6
• Molecular Weight: 568.72 g/mol
• Exact Mass: 568.33
• IUPAC Name: (1S,9S,10S,15R,16R,17S)-10-(5-butyltriazol-1-yl)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraene-4,9-diol
• SMILES: CCCCc1cnnn1[C@H]1CC(=NOC)C2=C[C@H](CCCCO)[C@@H](CCCCO)[C@@H]3c4cc(O)ccc4O[C@@]1(O)[C@H]23
• InChI: InChI=1S/C31H44N4O6/c1-3-4-10-21-19-32-34-35(21)28-18-26(33-40-2)24-16-20(9-5-7-14-36)23(11-6-8-15-37)29-25-17-22(38)12-13-27(25)41-31(28,39)30(24)29/h12-13,16-17,19-20,23,28-30,36-39H,3-11,14-15,18H2,1-2H3/t20-,23+,28-,29+,30+,31+/m0/s1
• InChIKey: ABBDYNJBFGHEMD-RHZXKDGASA-N
• XLogP: 4.25
• TPSA: 142.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.72
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,9S,10S,15R,16R,17S)-10-(5-butyltriazol-1-yl)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraene-4,9-diol?

The IUPAC name of (1S,9S,10S,15R,16R,17S)-10-(5-butyltriazol-1-yl)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraene-4,9-diol (CID 6627049) is (1S,9S,10S,15R,16R,17S)-10-(5-butyltriazol-1-yl)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraene-4,9-diol.

What is the SMILES notation for (1S,9S,10S,15R,16R,17S)-10-(5-butyltriazol-1-yl)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraene-4,9-diol?

The canonical SMILES for (1S,9S,10S,15R,16R,17S)-10-(5-butyltriazol-1-yl)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraene-4,9-diol is CCCCc1cnnn1[C@H]1CC(=NOC)C2=C[C@H](CCCCO)[C@@H](CCCCO)[C@@H]3c4cc(O)ccc4O[C@@]1(O)[C@H]23.

What is the InChIKey of (1S,9S,10S,15R,16R,17S)-10-(5-butyltriazol-1-yl)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraene-4,9-diol?

The InChIKey is ABBDYNJBFGHEMD-RHZXKDGASA-N. The full InChI is InChI=1S/C31H44N4O6/c1-3-4-10-21-19-32-34-35(21)28-18-26(33-40-2)24-16-20(9-5-7-14-36)23(11-6-8-15-37)29-25-17-22(38)12-13-27(25)41-31(28,39)30(24)29/h12-13,16-17,19-20,23,28-30,36-39H,3-11,14-15,18H2,1-2H3/t20-,23+,28-,29+,30+,31+/m0/s1.

What are the key properties of (1S,9S,10S,15R,16R,17S)-10-(5-butyltriazol-1-yl)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraene-4,9-diol?

(1S,9S,10S,15R,16R,17S)-10-(5-butyltriazol-1-yl)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraene-4,9-diol has a molecular weight of 568.72 g/mol, XLogP of 4.25, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,9S,10S,15R,16R,17S)-10-(5-butyltriazol-1-yl)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraene-4,9-diol is sourced from PubChem (CID 6627049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).