(6-cyclohexyloxy-6-oxohexyl) 3,5-diacetamido-2,4,6-trimethylbenzoate;ethane;2-methylpropyl 1-[(10E,12E,14E,16S,22E,24R)-3,3,21-trihydroxy-4,10,16,18,22,24-hexamethyl-2,19,25-trioxohexacosa-10,12,14,22-tetraenoyl]piperidine-2-carboxylate

C78H135N3O15 — CID 145213341

About (6-cyclohexyloxy-6-oxohexyl) 3,5-diacetamido-2,4,6-trimethylbenzoate;ethane;2-methylpropyl 1-[(10E,12E,14E,16S,22E,24R)-3,3,21-trihydroxy-4,10,16,18,22,24-hexamethyl-2,19,25-trioxohexacosa-10,12,14,22-tetraenoyl]piperidine-2-carboxylate

(6-cyclohexyloxy-6-oxohexyl) 3,5-diacetamido-2,4,6-trimethylbenzoate;ethane;2-methylpropyl 1-[(10E,12E,14E,16S,22E,24R)-3,3,21-trihydroxy-4,10,16,18,22,24-hexamethyl-2,19,25-trioxohexacosa-10,12,14,22-tetraenoyl]piperidine-2-carboxylate (PubChem CID 145213341) has the molecular formula C78H135N3O15 and a molecular weight of 1354.94 g/mol. Its IUPAC name is (6-cyclohexyloxy-6-oxohexyl) 3,5-diacetamido-2,4,6-trimethylbenzoate;ethane;2-methylpropyl 1-[(10E,12E,14E,16S,22E,24R)-3,3,21-trihydroxy-4,10,16,18,22,24-hexamethyl-2,19,25-trioxohexacosa-10,12,14,22-tetraenoyl]piperidine-2-carboxylate.

Molecular Properties

• Compound Name: (6-cyclohexyloxy-6-oxohexyl) 3,5-diacetamido-2,4,6-trimethylbenzoate;ethane;2-methylpropyl 1-[(10E,12E,14E,16S,22E,24R)-3,3,21-trihydroxy-4,10,16,18,22,24-hexamethyl-2,19,25-trioxohexacosa-10,12,14,22-tetraenoyl]piperidine-2-carboxylate
• PubChem CID: 145213341
• Molecular Formula: C78H135N3O15
• Molecular Weight: 1354.94 g/mol
• Exact Mass: 1353.99
• IUPAC Name: (6-cyclohexyloxy-6-oxohexyl) 3,5-diacetamido-2,4,6-trimethylbenzoate;ethane;2-methylpropyl 1-[(10E,12E,14E,16S,22E,24R)-3,3,21-trihydroxy-4,10,16,18,22,24-hexamethyl-2,19,25-trioxohexacosa-10,12,14,22-tetraenoyl]piperidine-2-carboxylate
• SMILES: CC.CC.CC.CC.CC.CC(=O)Nc1c(C)c(NC(C)=O)c(C)c(C(=O)OCCCCCC(=O)OC2CCCCC2)c1C.CC(=O)[C@H](C)/C=C(\C)C(O)CC(=O)C(C)C[C@H](C)/C=C/C=C/C=C(\C)CCCCCC(C)C(O)(O)C(=O)C(=O)N1CCCCC1C(=O)OCC(C)C
• InChI: InChI=1S/C42H67NO9.C26H38N2O6.5C2H6/c1-28(2)27-52-41(49)36-22-16-17-23-43(36)40(48)39(47)42(50,51)34(8)21-15-11-13-19-29(3)18-12-10-14-20-30(4)24-32(6)37(45)26-38(46)33(7)25-31(5)35(9)44;1-16-23(17(2)25(28-20(5)30)18(3)24(16)27-19(4)29)26(32)33-15-11-7-10-14-22(31)34-21-12-8-6-9-13-21;5*1-2/h10,12,14,18,20,25,28,30-32,34,36,38,46,50-51H,11,13,15-17,19,21-24,26-27H2,1-9H3;21H,6-15H2,1-5H3,(H,27,29)(H,28,30);5*1-2H3/b12-10+,20-14+,29-18+,33-25+;;;;;;/t30-,31-,32?,34?,36?,38?;;;;;;/m1....../s1
• InChIKey: ZSKAFFZFZAIMKN-IHNQCAMNSA-N
• XLogP: 16.87
• TPSA: 269.31 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 33
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1354.94
LogP ≤ 5	16.87
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6-cyclohexyloxy-6-oxohexyl) 3,5-diacetamido-2,4,6-trimethylbenzoate;ethane;2-methylpropyl 1-[(10E,12E,14E,16S,22E,24R)-3,3,21-trihydroxy-4,10,16,18,22,24-hexamethyl-2,19,25-trioxohexacosa-10,12,14,22-tetraenoyl]piperidine-2-carboxylate?

The IUPAC name of (6-cyclohexyloxy-6-oxohexyl) 3,5-diacetamido-2,4,6-trimethylbenzoate;ethane;2-methylpropyl 1-[(10E,12E,14E,16S,22E,24R)-3,3,21-trihydroxy-4,10,16,18,22,24-hexamethyl-2,19,25-trioxohexacosa-10,12,14,22-tetraenoyl]piperidine-2-carboxylate (CID 145213341) is (6-cyclohexyloxy-6-oxohexyl) 3,5-diacetamido-2,4,6-trimethylbenzoate;ethane;2-methylpropyl 1-[(10E,12E,14E,16S,22E,24R)-3,3,21-trihydroxy-4,10,16,18,22,24-hexamethyl-2,19,25-trioxohexacosa-10,12,14,22-tetraenoyl]piperidine-2-carboxylate.

What is the SMILES notation for (6-cyclohexyloxy-6-oxohexyl) 3,5-diacetamido-2,4,6-trimethylbenzoate;ethane;2-methylpropyl 1-[(10E,12E,14E,16S,22E,24R)-3,3,21-trihydroxy-4,10,16,18,22,24-hexamethyl-2,19,25-trioxohexacosa-10,12,14,22-tetraenoyl]piperidine-2-carboxylate?

The canonical SMILES for (6-cyclohexyloxy-6-oxohexyl) 3,5-diacetamido-2,4,6-trimethylbenzoate;ethane;2-methylpropyl 1-[(10E,12E,14E,16S,22E,24R)-3,3,21-trihydroxy-4,10,16,18,22,24-hexamethyl-2,19,25-trioxohexacosa-10,12,14,22-tetraenoyl]piperidine-2-carboxylate is CC.CC.CC.CC.CC.CC(=O)Nc1c(C)c(NC(C)=O)c(C)c(C(=O)OCCCCCC(=O)OC2CCCCC2)c1C.CC(=O)[C@H](C)/C=C(\C)C(O)CC(=O)C(C)C[C@H](C)/C=C/C=C/C=C(\C)CCCCCC(C)C(O)(O)C(=O)C(=O)N1CCCCC1C(=O)OCC(C)C.

What is the InChIKey of (6-cyclohexyloxy-6-oxohexyl) 3,5-diacetamido-2,4,6-trimethylbenzoate;ethane;2-methylpropyl 1-[(10E,12E,14E,16S,22E,24R)-3,3,21-trihydroxy-4,10,16,18,22,24-hexamethyl-2,19,25-trioxohexacosa-10,12,14,22-tetraenoyl]piperidine-2-carboxylate?

The InChIKey is ZSKAFFZFZAIMKN-IHNQCAMNSA-N. The full InChI is InChI=1S/C42H67NO9.C26H38N2O6.5C2H6/c1-28(2)27-52-41(49)36-22-16-17-23-43(36)40(48)39(47)42(50,51)34(8)21-15-11-13-19-29(3)18-12-10-14-20-30(4)24-32(6)37(45)26-38(46)33(7)25-31(5)35(9)44;1-16-23(17(2)25(28-20(5)30)18(3)24(16)27-19(4)29)26(32)33-15-11-7-10-14-22(31)34-21-12-8-6-9-13-21;5*1-2/h10,12,14,18,20,25,28,30-32,34,36,38,46,50-51H,11,13,15-17,19,21-24,26-27H2,1-9H3;21H,6-15H2,1-5H3,(H,27,29)(H,28,30);5*1-2H3/b12-10+,20-14+,29-18+,33-25+;;;;;;/t30-,31-,32?,34?,36?,38?;;;;;;/m1....../s1.

What are the key properties of (6-cyclohexyloxy-6-oxohexyl) 3,5-diacetamido-2,4,6-trimethylbenzoate;ethane;2-methylpropyl 1-[(10E,12E,14E,16S,22E,24R)-3,3,21-trihydroxy-4,10,16,18,22,24-hexamethyl-2,19,25-trioxohexacosa-10,12,14,22-tetraenoyl]piperidine-2-carboxylate?

(6-cyclohexyloxy-6-oxohexyl) 3,5-diacetamido-2,4,6-trimethylbenzoate;ethane;2-methylpropyl 1-[(10E,12E,14E,16S,22E,24R)-3,3,21-trihydroxy-4,10,16,18,22,24-hexamethyl-2,19,25-trioxohexacosa-10,12,14,22-tetraenoyl]piperidine-2-carboxylate has a molecular weight of 1354.94 g/mol, XLogP of 16.87, 33 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (6-cyclohexyloxy-6-oxohexyl) 3,5-diacetamido-2,4,6-trimethylbenzoate;ethane;2-methylpropyl 1-[(10E,12E,14E,16S,22E,24R)-3,3,21-trihydroxy-4,10,16,18,22,24-hexamethyl-2,19,25-trioxohexacosa-10,12,14,22-tetraenoyl]piperidine-2-carboxylate is sourced from PubChem (CID 145213341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).