[(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] 4-hydroxypiperidine-1-carboxylate

C57H77N3O12 — CID 177275030

IUPAC[(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] 4-hydroxypiperidine-1-carboxylate
SMILESCC(C)=CCC/C(C)=C/CC[C@@]1(C)Oc2c(c(O)cc3c2CN([C@@H](CCCN2Cc4c(cc(OC(=O)N5CCC(O)CC5)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
InChIInChI=1S/C57H77N3O12/c1-35(2)14-9-16-37(5)18-11-23-56(7)48(64)30-42-46(63)28-40-45(51(42)71-56)33-60(54(40)67)50(69-34-61)20-13-25-59-32-44-41(53(59)66)29-47(70-55(68)58-26-21-39(62)22-27-58)43-31-49(65)57(8,72-52(43)44)24-12-19-38(6)17-10-15-36(3)4/h14-15,18-19,28-29,34,39,48-50,62-65H,9-13,16-17,20-27,30-33H2,1-8H3/b37-18+,38-19+/t48-,49-,50+,56+,57+/m0/s1
InChIKeyNYKZQWRNPRRULS-IJGJADGHSA-N
MW996.25 g/mol
LogP9.29
Rot. Bonds20

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] 4-hydroxypiperidine-1-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] 4-hydroxypiperidine-1-carboxylate (PubChem CID 177275030) has the molecular formula C57H77N3O12 and a molecular weight of 996.25 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] 4-hydroxypiperidine-1-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] 4-hydroxypiperidine-1-carboxylate
PubChem CID177275030
Molecular FormulaC57H77N3O12
Molecular Weight996.25 g/mol
Exact Mass995.55
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] 4-hydroxypiperidine-1-carboxylate
SMILESCC(C)=CCC/C(C)=C/CC[C@@]1(C)Oc2c(c(O)cc3c2CN([C@@H](CCCN2Cc4c(cc(OC(=O)N5CCC(O)CC5)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
InChIInChI=1S/C57H77N3O12/c1-35(2)14-9-16-37(5)18-11-23-56(7)48(64)30-42-46(63)28-40-45(51(42)71-56)33-60(54(40)67)50(69-34-61)20-13-25-59-32-44-41(53(59)66)29-47(70-55(68)58-26-21-39(62)22-27-58)43-31-49(65)57(8,72-52(43)44)24-12-19-38(6)17-10-15-36(3)4/h14-15,18-19,28-29,34,39,48-50,62-65H,9-13,16-17,20-27,30-33H2,1-8H3/b37-18+,38-19+/t48-,49-,50+,56+,57+/m0/s1
InChIKeyNYKZQWRNPRRULS-IJGJADGHSA-N
XLogP9.29
TPSA195.84 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500996.25
LogP ≤ 59.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(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] 4-hydroxypiperidine-1-carboxylate with MolForge

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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] 4-hydroxypiperidine-1-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] 4-hydroxypiperidine-1-carboxylate (CID 177275030) 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] 4-hydroxypiperidine-1-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] 4-hydroxypiperidine-1-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] 4-hydroxypiperidine-1-carboxylate is CC(C)=CCC/C(C)=C/CC[C@@]1(C)Oc2c(c(O)cc3c2CN([C@@H](CCCN2Cc4c(cc(OC(=O)N5CCC(O)CC5)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] 4-hydroxypiperidine-1-carboxylate?
The InChIKey is NYKZQWRNPRRULS-IJGJADGHSA-N. The full InChI is InChI=1S/C57H77N3O12/c1-35(2)14-9-16-37(5)18-11-23-56(7)48(64)30-42-46(63)28-40-45(51(42)71-56)33-60(54(40)67)50(69-34-61)20-13-25-59-32-44-41(53(59)66)29-47(70-55(68)58-26-21-39(62)22-27-58)43-31-49(65)57(8,72-52(43)44)24-12-19-38(6)17-10-15-36(3)4/h14-15,18-19,28-29,34,39,48-50,62-65H,9-13,16-17,20-27,30-33H2,1-8H3/b37-18+,38-19+/t48-,49-,50+,56+,57+/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] 4-hydroxypiperidine-1-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] 4-hydroxypiperidine-1-carboxylate has a molecular weight of 996.25 g/mol, XLogP of 9.29, 20 rotatable bonds, 4 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] 4-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 177275030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).