(2E,6E,8R,9S,10R,11S,12E,14R)-18-(2,6-dioxopiperidin-4-yl)-9,11-dihydroxy-8-methoxy-10,12,14-trimethyl-15-oxooctadeca-2,6,12-trienoic acid

C27H41NO8 — CID 51693394

About (2E,6E,8R,9S,10R,11S,12E,14R)-18-(2,6-dioxopiperidin-4-yl)-9,11-dihydroxy-8-methoxy-10,12,14-trimethyl-15-oxooctadeca-2,6,12-trienoic acid

(2E,6E,8R,9S,10R,11S,12E,14R)-18-(2,6-dioxopiperidin-4-yl)-9,11-dihydroxy-8-methoxy-10,12,14-trimethyl-15-oxooctadeca-2,6,12-trienoic acid (PubChem CID 51693394) has the molecular formula C27H41NO8 and a molecular weight of 507.62 g/mol. Its IUPAC name is (2E,6E,8R,9S,10R,11S,12E,14R)-18-(2,6-dioxopiperidin-4-yl)-9,11-dihydroxy-8-methoxy-10,12,14-trimethyl-15-oxooctadeca-2,6,12-trienoic acid.

Molecular Properties

• Compound Name: (2E,6E,8R,9S,10R,11S,12E,14R)-18-(2,6-dioxopiperidin-4-yl)-9,11-dihydroxy-8-methoxy-10,12,14-trimethyl-15-oxooctadeca-2,6,12-trienoic acid
• PubChem CID: 51693394
• Molecular Formula: C27H41NO8
• Molecular Weight: 507.62 g/mol
• Exact Mass: 507.28
• IUPAC Name: (2E,6E,8R,9S,10R,11S,12E,14R)-18-(2,6-dioxopiperidin-4-yl)-9,11-dihydroxy-8-methoxy-10,12,14-trimethyl-15-oxooctadeca-2,6,12-trienoic acid
• SMILES: CO[C@H](/C=C/CC/C=C/C(=O)O)[C@@H](O)[C@H](C)[C@H](O)/C(C)=C/[C@@H](C)C(=O)CCCC1CC(=O)NC(=O)C1
• InChI: InChI=1S/C27H41NO8/c1-17(21(29)11-9-10-20-15-23(30)28-24(31)16-20)14-18(2)26(34)19(3)27(35)22(36-4)12-7-5-6-8-13-25(32)33/h7-8,12-14,17,19-20,22,26-27,34-35H,5-6,9-11,15-16H2,1-4H3,(H,32,33)(H,28,30,31)/b12-7+,13-8+,18-14+/t17-,19-,22-,26-,27+/m1/s1
• InChIKey: YQDJUXPUIRGKNV-ONHAQTJWSA-N
• XLogP: 2.71
• TPSA: 150.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.62
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E,6E,8R,9S,10R,11S,12E,14R)-18-(2,6-dioxopiperidin-4-yl)-9,11-dihydroxy-8-methoxy-10,12,14-trimethyl-15-oxooctadeca-2,6,12-trienoic acid?

The IUPAC name of (2E,6E,8R,9S,10R,11S,12E,14R)-18-(2,6-dioxopiperidin-4-yl)-9,11-dihydroxy-8-methoxy-10,12,14-trimethyl-15-oxooctadeca-2,6,12-trienoic acid (CID 51693394) is (2E,6E,8R,9S,10R,11S,12E,14R)-18-(2,6-dioxopiperidin-4-yl)-9,11-dihydroxy-8-methoxy-10,12,14-trimethyl-15-oxooctadeca-2,6,12-trienoic acid.

What is the SMILES notation for (2E,6E,8R,9S,10R,11S,12E,14R)-18-(2,6-dioxopiperidin-4-yl)-9,11-dihydroxy-8-methoxy-10,12,14-trimethyl-15-oxooctadeca-2,6,12-trienoic acid?

The canonical SMILES for (2E,6E,8R,9S,10R,11S,12E,14R)-18-(2,6-dioxopiperidin-4-yl)-9,11-dihydroxy-8-methoxy-10,12,14-trimethyl-15-oxooctadeca-2,6,12-trienoic acid is CO[C@H](/C=C/CC/C=C/C(=O)O)[C@@H](O)[C@H](C)[C@H](O)/C(C)=C/[C@@H](C)C(=O)CCCC1CC(=O)NC(=O)C1.

What is the InChIKey of (2E,6E,8R,9S,10R,11S,12E,14R)-18-(2,6-dioxopiperidin-4-yl)-9,11-dihydroxy-8-methoxy-10,12,14-trimethyl-15-oxooctadeca-2,6,12-trienoic acid?

The InChIKey is YQDJUXPUIRGKNV-ONHAQTJWSA-N. The full InChI is InChI=1S/C27H41NO8/c1-17(21(29)11-9-10-20-15-23(30)28-24(31)16-20)14-18(2)26(34)19(3)27(35)22(36-4)12-7-5-6-8-13-25(32)33/h7-8,12-14,17,19-20,22,26-27,34-35H,5-6,9-11,15-16H2,1-4H3,(H,32,33)(H,28,30,31)/b12-7+,13-8+,18-14+/t17-,19-,22-,26-,27+/m1/s1.

What are the key properties of (2E,6E,8R,9S,10R,11S,12E,14R)-18-(2,6-dioxopiperidin-4-yl)-9,11-dihydroxy-8-methoxy-10,12,14-trimethyl-15-oxooctadeca-2,6,12-trienoic acid?

(2E,6E,8R,9S,10R,11S,12E,14R)-18-(2,6-dioxopiperidin-4-yl)-9,11-dihydroxy-8-methoxy-10,12,14-trimethyl-15-oxooctadeca-2,6,12-trienoic acid has a molecular weight of 507.62 g/mol, XLogP of 2.71, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,6E,8R,9S,10R,11S,12E,14R)-18-(2,6-dioxopiperidin-4-yl)-9,11-dihydroxy-8-methoxy-10,12,14-trimethyl-15-oxooctadeca-2,6,12-trienoic acid is sourced from PubChem (CID 51693394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).