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

C29H38N4O8 — CID 6626982

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

3-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]triazole-4-carboxylic acid (PubChem CID 6626982) has the molecular formula C29H38N4O8 and a molecular weight of 570.64 g/mol. Its IUPAC name is 3-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]triazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]triazole-4-carboxylic acid
• PubChem CID: 6626982
• Molecular Formula: C29H38N4O8
• Molecular Weight: 570.64 g/mol
• Exact Mass: 570.27
• IUPAC Name: 3-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]triazole-4-carboxylic acid
• SMILES: CCON=C1C[C@H](n2nncc2C(=O)O)[C@@]2(O)Oc3ccc(O)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C1[C@H]32
• InChI: InChI=1S/C29H38N4O8/c1-2-40-31-22-15-25(33-23(28(37)38)16-30-32-33)29(39)27-20(22)13-17(7-3-5-11-34)19(8-4-6-12-35)26(27)21-14-18(36)9-10-24(21)41-29/h9-10,13-14,16-17,19,25-27,34-36,39H,2-8,11-12,15H2,1H3,(H,37,38)/t17-,19+,25-,26+,27+,29+/m0/s1
• InChIKey: DAEPODMBHCGAGX-IYUAONEHSA-N
• XLogP: 3.00
• TPSA: 179.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.64
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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 3-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]triazole-4-carboxylic acid?

The IUPAC name of 3-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]triazole-4-carboxylic acid (CID 6626982) is 3-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]triazole-4-carboxylic acid.

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

The canonical SMILES for 3-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]triazole-4-carboxylic acid is CCON=C1C[C@H](n2nncc2C(=O)O)[C@@]2(O)Oc3ccc(O)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C1[C@H]32.

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

The InChIKey is DAEPODMBHCGAGX-IYUAONEHSA-N. The full InChI is InChI=1S/C29H38N4O8/c1-2-40-31-22-15-25(33-23(28(37)38)16-30-32-33)29(39)27-20(22)13-17(7-3-5-11-34)19(8-4-6-12-35)26(27)21-14-18(36)9-10-24(21)41-29/h9-10,13-14,16-17,19,25-27,34-36,39H,2-8,11-12,15H2,1H3,(H,37,38)/t17-,19+,25-,26+,27+,29+/m0/s1.

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

3-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]triazole-4-carboxylic acid has a molecular weight of 570.64 g/mol, XLogP of 3.00, 12 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]triazole-4-carboxylic acid is sourced from PubChem (CID 6626982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).