[(3R,6S)-7-oxo-1-(pyridin-3-ylmethyl)-6-[[(2R,3R,4S,5R,6E)-3,4,5-trihydroxy-2-methoxy-8-methylnona-6,8-dienoyl]amino]azepan-3-yl] tetradecanoate

C37H59N3O8 — CID 89275430

IUPAC[(3R,6S)-7-oxo-1-(pyridin-3-ylmethyl)-6-[[(2R,3R,4S,5R,6E)-3,4,5-trihydroxy-2-methoxy-8-methylnona-6,8-dienoyl]amino]azepan-3-yl] tetradecanoate
SMILESC=C(C)/C=C/[C@@H](O)[C@H](O)[C@@H](O)[C@@H](OC)C(=O)N[C@H]1CC[C@@H](OC(=O)CCCCCCCCCCCCC)CN(Cc2cccnc2)C1=O
InChIInChI=1S/C37H59N3O8/c1-5-6-7-8-9-10-11-12-13-14-15-18-32(42)48-29-20-21-30(37(46)40(26-29)25-28-17-16-23-38-24-28)39-36(45)35(47-4)34(44)33(43)31(41)22-19-27(2)3/h16-17,19,22-24,29-31,33-35,41,43-44H,2,5-15,18,20-21,25-26H2,1,3-4H3,(H,39,45)/b22-19+/t29-,30+,31-,33+,34-,35-/m1/s1
InChIKeyZGBAZOYYZRZISC-LYZADYBASA-N
MW673.89 g/mol
LogP4.53
Rot. Bonds23

About [(3R,6S)-7-oxo-1-(pyridin-3-ylmethyl)-6-[[(2R,3R,4S,5R,6E)-3,4,5-trihydroxy-2-methoxy-8-methylnona-6,8-dienoyl]amino]azepan-3-yl] tetradecanoate

[(3R,6S)-7-oxo-1-(pyridin-3-ylmethyl)-6-[[(2R,3R,4S,5R,6E)-3,4,5-trihydroxy-2-methoxy-8-methylnona-6,8-dienoyl]amino]azepan-3-yl] tetradecanoate (PubChem CID 89275430) has the molecular formula C37H59N3O8 and a molecular weight of 673.89 g/mol. Its IUPAC name is [(3R,6S)-7-oxo-1-(pyridin-3-ylmethyl)-6-[[(2R,3R,4S,5R,6E)-3,4,5-trihydroxy-2-methoxy-8-methylnona-6,8-dienoyl]amino]azepan-3-yl] tetradecanoate.

Molecular Properties

Compound Name[(3R,6S)-7-oxo-1-(pyridin-3-ylmethyl)-6-[[(2R,3R,4S,5R,6E)-3,4,5-trihydroxy-2-methoxy-8-methylnona-6,8-dienoyl]amino]azepan-3-yl] tetradecanoate
PubChem CID89275430
Molecular FormulaC37H59N3O8
Molecular Weight673.89 g/mol
Exact Mass673.43
IUPAC Name[(3R,6S)-7-oxo-1-(pyridin-3-ylmethyl)-6-[[(2R,3R,4S,5R,6E)-3,4,5-trihydroxy-2-methoxy-8-methylnona-6,8-dienoyl]amino]azepan-3-yl] tetradecanoate
SMILESC=C(C)/C=C/[C@@H](O)[C@H](O)[C@@H](O)[C@@H](OC)C(=O)N[C@H]1CC[C@@H](OC(=O)CCCCCCCCCCCCC)CN(Cc2cccnc2)C1=O
InChIInChI=1S/C37H59N3O8/c1-5-6-7-8-9-10-11-12-13-14-15-18-32(42)48-29-20-21-30(37(46)40(26-29)25-28-17-16-23-38-24-28)39-36(45)35(47-4)34(44)33(43)31(41)22-19-27(2)3/h16-17,19,22-24,29-31,33-35,41,43-44H,2,5-15,18,20-21,25-26H2,1,3-4H3,(H,39,45)/b22-19+/t29-,30+,31-,33+,34-,35-/m1/s1
InChIKeyZGBAZOYYZRZISC-LYZADYBASA-N
XLogP4.53
TPSA158.52 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500673.89
LogP ≤ 54.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(3R,6S)-7-oxo-1-(pyridin-3-ylmethyl)-6-[[(2R,3R,4S,5R,6E)-3,4,5-trihydroxy-2-methoxy-8-methylnona-6,8-dienoyl]amino]azepan-3-yl] tetradecanoate with MolForge

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Related Compounds

[(3S)-1-methyl-7-oxo-6-[[(E,2R,3S,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]azepan-3-yl] tetradecanoate
CID 24840581
[(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
[(3S,6S)-7-oxo-6-[[(E,2R)-3,4,5-trihydroxy-2-methoxy-8-methylnon-6-enoyl]amino]azepan-3-yl] tetradecanoate
CID 5386504
methyl (3R)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxylate
CID 42579837
[(E)-6,7-dihydroxy-8-methoxy-2-methyl-9-oxo-9-[(2-oxoazepan-3-yl)amino]non-3-en-5-yl] tetradecanoate
CID 5467019
(E,2R,3R,4S,5R)-3,4,5-trihydroxy-N-[(3S,6S)-6-hydroxy-1-methyl-2-oxoazepan-3-yl]-2-methoxy-8-methylnon-6-enamide
CID 6476095
[(E,2R,3R,4S,5R)-3,4-diacetyloxy-2-methoxy-8-methyl-1-oxo-1-[[(3S)-2-oxo-1-[(2,3,5,6-tetrafluorophenyl)methyl]azepan-3-yl]amino]dec-6-en-5-yl] acetate;(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8-methyl-N-[(3S)-2-oxo-1-[(2,3,5,6-tetrafluorophenyl)methyl]azepan-3-yl]dec-6-enamide
CID 160564911
pyridin-3-ylmethyl hexatetracontanoate
CID 102180878
N-[3-hydroxy-1-(pyridin-3-ylmethyl)piperidin-4-yl]pentanamide
CID 166331020
3-butylpyridine;ethyl dodecanoate;hydrobromide
CID 175058643
pyridin-3-ylmethyl 9-methyltetradecanoate
CID 91700055
[(3S,6S)-6-[[(2R)-2-[(4R,5S,6R)-5-hydroxy-2,2-dimethyl-6-[(E)-3-methylbut-1-enyl]-1,3-dioxan-4-yl]-2-methoxyacetyl]amino]-1-methyl-7-oxoazepan-3-yl] tetradecanoate
CID 11490626

Frequently Asked Questions

What is the IUPAC name of [(3R,6S)-7-oxo-1-(pyridin-3-ylmethyl)-6-[[(2R,3R,4S,5R,6E)-3,4,5-trihydroxy-2-methoxy-8-methylnona-6,8-dienoyl]amino]azepan-3-yl] tetradecanoate?
The IUPAC name of [(3R,6S)-7-oxo-1-(pyridin-3-ylmethyl)-6-[[(2R,3R,4S,5R,6E)-3,4,5-trihydroxy-2-methoxy-8-methylnona-6,8-dienoyl]amino]azepan-3-yl] tetradecanoate (CID 89275430) is [(3R,6S)-7-oxo-1-(pyridin-3-ylmethyl)-6-[[(2R,3R,4S,5R,6E)-3,4,5-trihydroxy-2-methoxy-8-methylnona-6,8-dienoyl]amino]azepan-3-yl] tetradecanoate.
What is the SMILES notation for [(3R,6S)-7-oxo-1-(pyridin-3-ylmethyl)-6-[[(2R,3R,4S,5R,6E)-3,4,5-trihydroxy-2-methoxy-8-methylnona-6,8-dienoyl]amino]azepan-3-yl] tetradecanoate?
The canonical SMILES for [(3R,6S)-7-oxo-1-(pyridin-3-ylmethyl)-6-[[(2R,3R,4S,5R,6E)-3,4,5-trihydroxy-2-methoxy-8-methylnona-6,8-dienoyl]amino]azepan-3-yl] tetradecanoate is C=C(C)/C=C/[C@@H](O)[C@H](O)[C@@H](O)[C@@H](OC)C(=O)N[C@H]1CC[C@@H](OC(=O)CCCCCCCCCCCCC)CN(Cc2cccnc2)C1=O.
What is the InChIKey of [(3R,6S)-7-oxo-1-(pyridin-3-ylmethyl)-6-[[(2R,3R,4S,5R,6E)-3,4,5-trihydroxy-2-methoxy-8-methylnona-6,8-dienoyl]amino]azepan-3-yl] tetradecanoate?
The InChIKey is ZGBAZOYYZRZISC-LYZADYBASA-N. The full InChI is InChI=1S/C37H59N3O8/c1-5-6-7-8-9-10-11-12-13-14-15-18-32(42)48-29-20-21-30(37(46)40(26-29)25-28-17-16-23-38-24-28)39-36(45)35(47-4)34(44)33(43)31(41)22-19-27(2)3/h16-17,19,22-24,29-31,33-35,41,43-44H,2,5-15,18,20-21,25-26H2,1,3-4H3,(H,39,45)/b22-19+/t29-,30+,31-,33+,34-,35-/m1/s1.
What are the key properties of [(3R,6S)-7-oxo-1-(pyridin-3-ylmethyl)-6-[[(2R,3R,4S,5R,6E)-3,4,5-trihydroxy-2-methoxy-8-methylnona-6,8-dienoyl]amino]azepan-3-yl] tetradecanoate?
[(3R,6S)-7-oxo-1-(pyridin-3-ylmethyl)-6-[[(2R,3R,4S,5R,6E)-3,4,5-trihydroxy-2-methoxy-8-methylnona-6,8-dienoyl]amino]azepan-3-yl] tetradecanoate has a molecular weight of 673.89 g/mol, XLogP of 4.53, 23 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6S)-7-oxo-1-(pyridin-3-ylmethyl)-6-[[(2R,3R,4S,5R,6E)-3,4,5-trihydroxy-2-methoxy-8-methylnona-6,8-dienoyl]amino]azepan-3-yl] tetradecanoate is sourced from PubChem (CID 89275430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).