[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-8-[(4R)-4-[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-4-formyloxybutyl]-3-hydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-5-yl] morpholine-4-carboxylate

C56H75N3O12 — CID 177275039

About [(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-8-[(4R)-4-[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-4-formyloxybutyl]-3-hydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-5-yl] morpholine-4-carboxylate

[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-8-[(4R)-4-[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-4-formyloxybutyl]-3-hydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-5-yl] morpholine-4-carboxylate (PubChem CID 177275039) has the molecular formula C56H75N3O12 and a molecular weight of 982.22 g/mol. Its IUPAC name is [(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-8-[(4R)-4-[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-4-formyloxybutyl]-3-hydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-5-yl] morpholine-4-carboxylate.

Molecular Properties

• Compound Name: [(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-8-[(4R)-4-[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-4-formyloxybutyl]-3-hydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-5-yl] morpholine-4-carboxylate
• PubChem CID: 177275039
• Molecular Formula: C56H75N3O12
• Molecular Weight: 982.22 g/mol
• Exact Mass: 981.54
• IUPAC Name: [(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-8-[(4R)-4-[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-4-formyloxybutyl]-3-hydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-5-yl] morpholine-4-carboxylate
• SMILES: CC(C)=CCC/C(C)=C/CC[C@@]1(C)Oc2c(c(O)cc3c2CN([C@@H](CCCN2Cc4c(cc(OC(=O)N5CCOCC5)c5c4O[C@](C)(CC/C=C(\C)CCC=C(C)C)[C@@H](O)C5)C2=O)OC=O)C3=O)C[C@@H]1O
• InChI: InChI=1S/C56H75N3O12/c1-35(2)14-9-16-37(5)18-11-21-55(7)47(62)30-41-45(61)28-39-44(50(41)70-55)33-59(53(39)65)49(68-34-60)20-13-23-58-32-43-40(52(58)64)29-46(69-54(66)57-24-26-67-27-25-57)42-31-48(63)56(8,71-51(42)43)22-12-19-38(6)17-10-15-36(3)4/h14-15,18-19,28-29,34,47-49,61-63H,9-13,16-17,20-27,30-33H2,1-8H3/b37-18+,38-19+/t47-,48-,49+,55+,56+/m0/s1
• InChIKey: UUUVWFMHFCVBEA-WUURJSISSA-N
• XLogP: 9.17
• TPSA: 184.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	982.22
LogP ≤ 5	9.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-8-[(4R)-4-[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-4-formyloxybutyl]-3-hydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-5-yl] morpholine-4-carboxylate?

The IUPAC name of [(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-8-[(4R)-4-[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-4-formyloxybutyl]-3-hydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-5-yl] morpholine-4-carboxylate (CID 177275039) is [(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-8-[(4R)-4-[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-4-formyloxybutyl]-3-hydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-5-yl] morpholine-4-carboxylate.

What is the SMILES notation for [(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-8-[(4R)-4-[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-4-formyloxybutyl]-3-hydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-5-yl] morpholine-4-carboxylate?

The canonical SMILES for [(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-8-[(4R)-4-[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-4-formyloxybutyl]-3-hydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-5-yl] morpholine-4-carboxylate is CC(C)=CCC/C(C)=C/CC[C@@]1(C)Oc2c(c(O)cc3c2CN([C@@H](CCCN2Cc4c(cc(OC(=O)N5CCOCC5)c5c4O[C@](C)(CC/C=C(\C)CCC=C(C)C)[C@@H](O)C5)C2=O)OC=O)C3=O)C[C@@H]1O.

What is the InChIKey of [(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-8-[(4R)-4-[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-4-formyloxybutyl]-3-hydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-5-yl] morpholine-4-carboxylate?

The InChIKey is UUUVWFMHFCVBEA-WUURJSISSA-N. The full InChI is InChI=1S/C56H75N3O12/c1-35(2)14-9-16-37(5)18-11-21-55(7)47(62)30-41-45(61)28-39-44(50(41)70-55)33-59(53(39)65)49(68-34-60)20-13-23-58-32-43-40(52(58)64)29-46(69-54(66)57-24-26-67-27-25-57)42-31-48(63)56(8,71-51(42)43)22-12-19-38(6)17-10-15-36(3)4/h14-15,18-19,28-29,34,47-49,61-63H,9-13,16-17,20-27,30-33H2,1-8H3/b37-18+,38-19+/t47-,48-,49+,55+,56+/m0/s1.

What are the key properties of [(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-8-[(4R)-4-[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-4-formyloxybutyl]-3-hydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-5-yl] morpholine-4-carboxylate?

[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-8-[(4R)-4-[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-4-formyloxybutyl]-3-hydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-5-yl] morpholine-4-carboxylate has a molecular weight of 982.22 g/mol, XLogP of 9.17, 20 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-8-[(4R)-4-[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-4-formyloxybutyl]-3-hydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-5-yl] morpholine-4-carboxylate is sourced from PubChem (CID 177275039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).