[(3R,6S)-7-oxo-6-[[(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-6,8,8-trimethylnon-6-enoyl]amino]azepan-3-yl] cyclohexanecarboxylate

C26H44N2O8 — CID 10006629

IUPAC[(3R,6S)-7-oxo-6-[[(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-6,8,8-trimethylnon-6-enoyl]amino]azepan-3-yl] cyclohexanecarboxylate
SMILESCO[C@@H](C(=O)N[C@H]1CC[C@@H](OC(=O)C2CCCCC2)CNC1=O)[C@H](O)[C@@H](O)[C@H](O)/C(C)=C/C(C)(C)C
InChIInChI=1S/C26H44N2O8/c1-15(13-26(2,3)4)19(29)20(30)21(31)22(35-5)24(33)28-18-12-11-17(14-27-23(18)32)36-25(34)16-9-7-6-8-10-16/h13,16-22,29-31H,6-12,14H2,1-5H3,(H,27,32)(H,28,33)/b15-13+/t17-,18+,19-,20+,21-,22-/m1/s1
InChIKeyKPRFHISDQHTCOC-MTXMZVTLSA-N
MW512.64 g/mol
LogP0.96
Rot. Bonds9

About [(3R,6S)-7-oxo-6-[[(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-6,8,8-trimethylnon-6-enoyl]amino]azepan-3-yl] cyclohexanecarboxylate

[(3R,6S)-7-oxo-6-[[(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-6,8,8-trimethylnon-6-enoyl]amino]azepan-3-yl] cyclohexanecarboxylate (PubChem CID 10006629) has the molecular formula C26H44N2O8 and a molecular weight of 512.64 g/mol. Its IUPAC name is [(3R,6S)-7-oxo-6-[[(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-6,8,8-trimethylnon-6-enoyl]amino]azepan-3-yl] cyclohexanecarboxylate.

Molecular Properties

Compound Name[(3R,6S)-7-oxo-6-[[(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-6,8,8-trimethylnon-6-enoyl]amino]azepan-3-yl] cyclohexanecarboxylate
PubChem CID10006629
Molecular FormulaC26H44N2O8
Molecular Weight512.64 g/mol
Exact Mass512.31
IUPAC Name[(3R,6S)-7-oxo-6-[[(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-6,8,8-trimethylnon-6-enoyl]amino]azepan-3-yl] cyclohexanecarboxylate
SMILESCO[C@@H](C(=O)N[C@H]1CC[C@@H](OC(=O)C2CCCCC2)CNC1=O)[C@H](O)[C@@H](O)[C@H](O)/C(C)=C/C(C)(C)C
InChIInChI=1S/C26H44N2O8/c1-15(13-26(2,3)4)19(29)20(30)21(31)22(35-5)24(33)28-18-12-11-17(14-27-23(18)32)36-25(34)16-9-7-6-8-10-16/h13,16-22,29-31H,6-12,14H2,1-5H3,(H,27,32)(H,28,33)/b15-13+/t17-,18+,19-,20+,21-,22-/m1/s1
InChIKeyKPRFHISDQHTCOC-MTXMZVTLSA-N
XLogP0.96
TPSA154.42 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.64
LogP ≤ 50.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(3R,6S)-7-oxo-6-[[(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-6,8,8-trimethylnon-6-enoyl]amino]azepan-3-yl] cyclohexanecarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,6S)-7-oxo-6-[[(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-6,8,8-trimethylnon-6-enoyl]amino]azepan-3-yl] cyclohexanecarboxylate?
The IUPAC name of [(3R,6S)-7-oxo-6-[[(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-6,8,8-trimethylnon-6-enoyl]amino]azepan-3-yl] cyclohexanecarboxylate (CID 10006629) is [(3R,6S)-7-oxo-6-[[(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-6,8,8-trimethylnon-6-enoyl]amino]azepan-3-yl] cyclohexanecarboxylate.
What is the SMILES notation for [(3R,6S)-7-oxo-6-[[(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-6,8,8-trimethylnon-6-enoyl]amino]azepan-3-yl] cyclohexanecarboxylate?
The canonical SMILES for [(3R,6S)-7-oxo-6-[[(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-6,8,8-trimethylnon-6-enoyl]amino]azepan-3-yl] cyclohexanecarboxylate is CO[C@@H](C(=O)N[C@H]1CC[C@@H](OC(=O)C2CCCCC2)CNC1=O)[C@H](O)[C@@H](O)[C@H](O)/C(C)=C/C(C)(C)C.
What is the InChIKey of [(3R,6S)-7-oxo-6-[[(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-6,8,8-trimethylnon-6-enoyl]amino]azepan-3-yl] cyclohexanecarboxylate?
The InChIKey is KPRFHISDQHTCOC-MTXMZVTLSA-N. The full InChI is InChI=1S/C26H44N2O8/c1-15(13-26(2,3)4)19(29)20(30)21(31)22(35-5)24(33)28-18-12-11-17(14-27-23(18)32)36-25(34)16-9-7-6-8-10-16/h13,16-22,29-31H,6-12,14H2,1-5H3,(H,27,32)(H,28,33)/b15-13+/t17-,18+,19-,20+,21-,22-/m1/s1.
What are the key properties of [(3R,6S)-7-oxo-6-[[(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-6,8,8-trimethylnon-6-enoyl]amino]azepan-3-yl] cyclohexanecarboxylate?
[(3R,6S)-7-oxo-6-[[(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-6,8,8-trimethylnon-6-enoyl]amino]azepan-3-yl] cyclohexanecarboxylate has a molecular weight of 512.64 g/mol, XLogP of 0.96, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6S)-7-oxo-6-[[(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-6,8,8-trimethylnon-6-enoyl]amino]azepan-3-yl] cyclohexanecarboxylate is sourced from PubChem (CID 10006629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).