[(E)-6,7-dihydroxy-8-methoxy-2-methyl-9-oxo-9-[(2-oxoazepan-3-yl)amino]non-3-en-5-yl] tetradecanoate

C31H56N2O7 — CID 5467019

IUPAC[(E)-6,7-dihydroxy-8-methoxy-2-methyl-9-oxo-9-[(2-oxoazepan-3-yl)amino]non-3-en-5-yl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OC(/C=C/C(C)C)C(O)C(O)C(OC)C(=O)NC1CCCCNC1=O
InChIInChI=1S/C31H56N2O7/c1-5-6-7-8-9-10-11-12-13-14-15-19-26(34)40-25(21-20-23(2)3)27(35)28(36)29(39-4)31(38)33-24-18-16-17-22-32-30(24)37/h20-21,23-25,27-29,35-36H,5-19,22H2,1-4H3,(H,32,37)(H,33,38)/b21-20+
InChIKeyZVRFWGNDDYSRLF-QZQOTICOSA-N
MW568.80 g/mol
LogP4.33
Rot. Bonds21

About [(E)-6,7-dihydroxy-8-methoxy-2-methyl-9-oxo-9-[(2-oxoazepan-3-yl)amino]non-3-en-5-yl] tetradecanoate

[(E)-6,7-dihydroxy-8-methoxy-2-methyl-9-oxo-9-[(2-oxoazepan-3-yl)amino]non-3-en-5-yl] tetradecanoate (PubChem CID 5467019) has the molecular formula C31H56N2O7 and a molecular weight of 568.80 g/mol. Its IUPAC name is [(E)-6,7-dihydroxy-8-methoxy-2-methyl-9-oxo-9-[(2-oxoazepan-3-yl)amino]non-3-en-5-yl] tetradecanoate.

Molecular Properties

Compound Name[(E)-6,7-dihydroxy-8-methoxy-2-methyl-9-oxo-9-[(2-oxoazepan-3-yl)amino]non-3-en-5-yl] tetradecanoate
PubChem CID5467019
Molecular FormulaC31H56N2O7
Molecular Weight568.80 g/mol
Exact Mass568.41
IUPAC Name[(E)-6,7-dihydroxy-8-methoxy-2-methyl-9-oxo-9-[(2-oxoazepan-3-yl)amino]non-3-en-5-yl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OC(/C=C/C(C)C)C(O)C(O)C(OC)C(=O)NC1CCCCNC1=O
InChIInChI=1S/C31H56N2O7/c1-5-6-7-8-9-10-11-12-13-14-15-19-26(34)40-25(21-20-23(2)3)27(35)28(36)29(39-4)31(38)33-24-18-16-17-22-32-30(24)37/h20-21,23-25,27-29,35-36H,5-19,22H2,1-4H3,(H,32,37)(H,33,38)/b21-20+
InChIKeyZVRFWGNDDYSRLF-QZQOTICOSA-N
XLogP4.33
TPSA134.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.80
LogP ≤ 54.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

[(3S,6S)-7-oxo-6-[[(E,2R)-3,4,5-trihydroxy-2-methoxy-8-methylnon-6-enoyl]amino]azepan-3-yl] tetradecanoate
CID 5386504
[(3R,6S)-7-oxo-6-[[(E,2S,3S,4S,5R)-3,4,5-trihydroxy-2-methoxy-8-methylnon-6-enoyl]amino]azepan-3-yl] tetradecanoate
CID 162915100
(E,2R)-3,4,5-trihydroxy-2-methoxy-8-methyl-N-[(3S)-2-oxoazepan-3-yl]dec-6-enamide
CID 58765109
[(3S,6S)-7-oxo-6-[[(E,2R,3R,4S,5R)-3,4,5-trihydroxy-8-iodo-2-methoxynon-6-enoyl]amino]azepan-3-yl] pentadecanoate
CID 10628578
N-[(3S)-2-oxoazepan-3-yl]octadecanamide
CID 11246417
[(2R,3R,4S,5R)-3,4-diacetyloxy-2-methoxy-8-methyl-1-oxo-1-[[(3S)-2-oxoazepan-3-yl]amino]dec-6-en-5-yl] acetate
CID 91434002
(2R,3R,4S,5R,6E)-3,4,5-trihydroxy-2-methoxy-8,9-dimethyl-N-[(3S)-2-oxoazepan-3-yl]deca-6,8-dienamide
CID 46915539
(2R)-3,4,5-trihydroxy-N-[(3S)-6-hydroxy-2-oxoazepan-3-yl]-2-methoxy-8-methyldec-6-enamide
CID 91328814
(2S)-2-amino-N-(2-oxoazepan-3-yl)pentanamide
CID 107568483
[(3R,6S)-7-oxo-6-[[(2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-9-oxonon-6-enoyl]amino]azepan-3-yl] 2-undecoxyacetate
CID 91281415
1-decyl-3-[(3S)-2-oxoazepan-3-yl]urea
CID 11392789
(2R)-2-(2-ethoxyethoxy)-N-[(3R)-2-oxoazepan-3-yl]propanamide
CID 94646376

Frequently Asked Questions

What is the IUPAC name of [(E)-6,7-dihydroxy-8-methoxy-2-methyl-9-oxo-9-[(2-oxoazepan-3-yl)amino]non-3-en-5-yl] tetradecanoate?
The IUPAC name of [(E)-6,7-dihydroxy-8-methoxy-2-methyl-9-oxo-9-[(2-oxoazepan-3-yl)amino]non-3-en-5-yl] tetradecanoate (CID 5467019) is [(E)-6,7-dihydroxy-8-methoxy-2-methyl-9-oxo-9-[(2-oxoazepan-3-yl)amino]non-3-en-5-yl] tetradecanoate.
What is the SMILES notation for [(E)-6,7-dihydroxy-8-methoxy-2-methyl-9-oxo-9-[(2-oxoazepan-3-yl)amino]non-3-en-5-yl] tetradecanoate?
The canonical SMILES for [(E)-6,7-dihydroxy-8-methoxy-2-methyl-9-oxo-9-[(2-oxoazepan-3-yl)amino]non-3-en-5-yl] tetradecanoate is CCCCCCCCCCCCCC(=O)OC(/C=C/C(C)C)C(O)C(O)C(OC)C(=O)NC1CCCCNC1=O.
What is the InChIKey of [(E)-6,7-dihydroxy-8-methoxy-2-methyl-9-oxo-9-[(2-oxoazepan-3-yl)amino]non-3-en-5-yl] tetradecanoate?
The InChIKey is ZVRFWGNDDYSRLF-QZQOTICOSA-N. The full InChI is InChI=1S/C31H56N2O7/c1-5-6-7-8-9-10-11-12-13-14-15-19-26(34)40-25(21-20-23(2)3)27(35)28(36)29(39-4)31(38)33-24-18-16-17-22-32-30(24)37/h20-21,23-25,27-29,35-36H,5-19,22H2,1-4H3,(H,32,37)(H,33,38)/b21-20+.
What are the key properties of [(E)-6,7-dihydroxy-8-methoxy-2-methyl-9-oxo-9-[(2-oxoazepan-3-yl)amino]non-3-en-5-yl] tetradecanoate?
[(E)-6,7-dihydroxy-8-methoxy-2-methyl-9-oxo-9-[(2-oxoazepan-3-yl)amino]non-3-en-5-yl] tetradecanoate has a molecular weight of 568.80 g/mol, XLogP of 4.33, 21 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-6,7-dihydroxy-8-methoxy-2-methyl-9-oxo-9-[(2-oxoazepan-3-yl)amino]non-3-en-5-yl] tetradecanoate is sourced from PubChem (CID 5467019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).