methyl (3Z)-2-hydroxy-3-[1-[6-[[(1Z)-1-(2-hydroxy-3-methoxycarbonyl-4,4-dimethyl-6-oxocyclohex-2-en-1-ylidene)propyl]amino]hexylamino]propylidene]-6,6-dimethyl-4-oxocyclohexene-1-carboxylate

C32H48N2O8 — CID 54749837

IUPACmethyl (3Z)-2-hydroxy-3-[1-[6-[[(1Z)-1-(2-hydroxy-3-methoxycarbonyl-4,4-dimethyl-6-oxocyclohex-2-en-1-ylidene)propyl]amino]hexylamino]propylidene]-6,6-dimethyl-4-oxocyclohexene-1-carboxylate
SMILESCC/C(NCCCCCCN/C(CC)=C1\C(=O)CC(C)(C)C(C(=O)OC)=C1O)=C1/C(=O)CC(C)(C)C(C(=O)OC)=C1O
InChIInChI=1S/C32H48N2O8/c1-9-19(23-21(35)17-31(3,4)25(27(23)37)29(39)41-7)33-15-13-11-12-14-16-34-20(10-2)24-22(36)18-32(5,6)26(28(24)38)30(40)42-8/h33-34,37-38H,9-18H2,1-8H3/b23-19+,24-20+
InChIKeyQUSVPQPNJRIPFV-BLVCXSLXSA-N
MW588.74 g/mol
LogP5.02
Rot. Bonds13

About methyl (3Z)-2-hydroxy-3-[1-[6-[[(1Z)-1-(2-hydroxy-3-methoxycarbonyl-4,4-dimethyl-6-oxocyclohex-2-en-1-ylidene)propyl]amino]hexylamino]propylidene]-6,6-dimethyl-4-oxocyclohexene-1-carboxylate

methyl (3Z)-2-hydroxy-3-[1-[6-[[(1Z)-1-(2-hydroxy-3-methoxycarbonyl-4,4-dimethyl-6-oxocyclohex-2-en-1-ylidene)propyl]amino]hexylamino]propylidene]-6,6-dimethyl-4-oxocyclohexene-1-carboxylate (PubChem CID 54749837) has the molecular formula C32H48N2O8 and a molecular weight of 588.74 g/mol. Its IUPAC name is methyl (3Z)-2-hydroxy-3-[1-[6-[[(1Z)-1-(2-hydroxy-3-methoxycarbonyl-4,4-dimethyl-6-oxocyclohex-2-en-1-ylidene)propyl]amino]hexylamino]propylidene]-6,6-dimethyl-4-oxocyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl (3Z)-2-hydroxy-3-[1-[6-[[(1Z)-1-(2-hydroxy-3-methoxycarbonyl-4,4-dimethyl-6-oxocyclohex-2-en-1-ylidene)propyl]amino]hexylamino]propylidene]-6,6-dimethyl-4-oxocyclohexene-1-carboxylate
PubChem CID54749837
Molecular FormulaC32H48N2O8
Molecular Weight588.74 g/mol
Exact Mass588.34
IUPAC Namemethyl (3Z)-2-hydroxy-3-[1-[6-[[(1Z)-1-(2-hydroxy-3-methoxycarbonyl-4,4-dimethyl-6-oxocyclohex-2-en-1-ylidene)propyl]amino]hexylamino]propylidene]-6,6-dimethyl-4-oxocyclohexene-1-carboxylate
SMILESCC/C(NCCCCCCN/C(CC)=C1\C(=O)CC(C)(C)C(C(=O)OC)=C1O)=C1/C(=O)CC(C)(C)C(C(=O)OC)=C1O
InChIInChI=1S/C32H48N2O8/c1-9-19(23-21(35)17-31(3,4)25(27(23)37)29(39)41-7)33-15-13-11-12-14-16-34-20(10-2)24-22(36)18-32(5,6)26(28(24)38)30(40)42-8/h33-34,37-38H,9-18H2,1-8H3/b23-19+,24-20+
InChIKeyQUSVPQPNJRIPFV-BLVCXSLXSA-N
XLogP5.02
TPSA151.26 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.74
LogP ≤ 55.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl (3Z)-2-hydroxy-3-[1-[6-[[(1Z)-1-(2-hydroxy-3-methoxycarbonyl-4,4-dimethyl-6-oxocyclohex-2-en-1-ylidene)propyl]amino]hexylamino]propylidene]-6,6-dimethyl-4-oxocyclohexene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3Z)-2-hydroxy-3-[1-[6-[[(1Z)-1-(2-hydroxy-3-methoxycarbonyl-4,4-dimethyl-6-oxocyclohex-2-en-1-ylidene)propyl]amino]hexylamino]propylidene]-6,6-dimethyl-4-oxocyclohexene-1-carboxylate?
The IUPAC name of methyl (3Z)-2-hydroxy-3-[1-[6-[[(1Z)-1-(2-hydroxy-3-methoxycarbonyl-4,4-dimethyl-6-oxocyclohex-2-en-1-ylidene)propyl]amino]hexylamino]propylidene]-6,6-dimethyl-4-oxocyclohexene-1-carboxylate (CID 54749837) is methyl (3Z)-2-hydroxy-3-[1-[6-[[(1Z)-1-(2-hydroxy-3-methoxycarbonyl-4,4-dimethyl-6-oxocyclohex-2-en-1-ylidene)propyl]amino]hexylamino]propylidene]-6,6-dimethyl-4-oxocyclohexene-1-carboxylate.
What is the SMILES notation for methyl (3Z)-2-hydroxy-3-[1-[6-[[(1Z)-1-(2-hydroxy-3-methoxycarbonyl-4,4-dimethyl-6-oxocyclohex-2-en-1-ylidene)propyl]amino]hexylamino]propylidene]-6,6-dimethyl-4-oxocyclohexene-1-carboxylate?
The canonical SMILES for methyl (3Z)-2-hydroxy-3-[1-[6-[[(1Z)-1-(2-hydroxy-3-methoxycarbonyl-4,4-dimethyl-6-oxocyclohex-2-en-1-ylidene)propyl]amino]hexylamino]propylidene]-6,6-dimethyl-4-oxocyclohexene-1-carboxylate is CC/C(NCCCCCCN/C(CC)=C1\C(=O)CC(C)(C)C(C(=O)OC)=C1O)=C1/C(=O)CC(C)(C)C(C(=O)OC)=C1O.
What is the InChIKey of methyl (3Z)-2-hydroxy-3-[1-[6-[[(1Z)-1-(2-hydroxy-3-methoxycarbonyl-4,4-dimethyl-6-oxocyclohex-2-en-1-ylidene)propyl]amino]hexylamino]propylidene]-6,6-dimethyl-4-oxocyclohexene-1-carboxylate?
The InChIKey is QUSVPQPNJRIPFV-BLVCXSLXSA-N. The full InChI is InChI=1S/C32H48N2O8/c1-9-19(23-21(35)17-31(3,4)25(27(23)37)29(39)41-7)33-15-13-11-12-14-16-34-20(10-2)24-22(36)18-32(5,6)26(28(24)38)30(40)42-8/h33-34,37-38H,9-18H2,1-8H3/b23-19+,24-20+.
What are the key properties of methyl (3Z)-2-hydroxy-3-[1-[6-[[(1Z)-1-(2-hydroxy-3-methoxycarbonyl-4,4-dimethyl-6-oxocyclohex-2-en-1-ylidene)propyl]amino]hexylamino]propylidene]-6,6-dimethyl-4-oxocyclohexene-1-carboxylate?
methyl (3Z)-2-hydroxy-3-[1-[6-[[(1Z)-1-(2-hydroxy-3-methoxycarbonyl-4,4-dimethyl-6-oxocyclohex-2-en-1-ylidene)propyl]amino]hexylamino]propylidene]-6,6-dimethyl-4-oxocyclohexene-1-carboxylate has a molecular weight of 588.74 g/mol, XLogP of 5.02, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3Z)-2-hydroxy-3-[1-[6-[[(1Z)-1-(2-hydroxy-3-methoxycarbonyl-4,4-dimethyl-6-oxocyclohex-2-en-1-ylidene)propyl]amino]hexylamino]propylidene]-6,6-dimethyl-4-oxocyclohexene-1-carboxylate is sourced from PubChem (CID 54749837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).