[(3S,6S)-7-oxo-6-[[(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8-methylnon-6-enoyl]amino]azepan-3-yl] 12-methyltridecanoate

C31H56N2O8 — CID 10650951

IUPAC[(3S,6S)-7-oxo-6-[[(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8-methylnon-6-enoyl]amino]azepan-3-yl] 12-methyltridecanoate
SMILESCO[C@@H](C(=O)N[C@H]1CC[C@H](OC(=O)CCCCCCCCCCC(C)C)CNC1=O)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)C
InChIInChI=1S/C31H56N2O8/c1-21(2)14-12-10-8-6-7-9-11-13-15-26(35)41-23-17-18-24(30(38)32-20-23)33-31(39)29(40-5)28(37)27(36)25(34)19-16-22(3)4/h16,19,21-25,27-29,34,36-37H,6-15,17-18,20H2,1-5H3,(H,32,38)(H,33,39)/b19-16+/t23-,24-,25+,27-,28+,29+/m0/s1
InChIKeyMAFXVULEXBWULF-POFAQTEGSA-N
MW584.80 g/mol
LogP3.16
Rot. Bonds20

About [(3S,6S)-7-oxo-6-[[(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8-methylnon-6-enoyl]amino]azepan-3-yl] 12-methyltridecanoate

[(3S,6S)-7-oxo-6-[[(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8-methylnon-6-enoyl]amino]azepan-3-yl] 12-methyltridecanoate (PubChem CID 10650951) has the molecular formula C31H56N2O8 and a molecular weight of 584.80 g/mol. Its IUPAC name is [(3S,6S)-7-oxo-6-[[(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8-methylnon-6-enoyl]amino]azepan-3-yl] 12-methyltridecanoate.

Molecular Properties

Compound Name[(3S,6S)-7-oxo-6-[[(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8-methylnon-6-enoyl]amino]azepan-3-yl] 12-methyltridecanoate
PubChem CID10650951
Molecular FormulaC31H56N2O8
Molecular Weight584.80 g/mol
Exact Mass584.40
IUPAC Name[(3S,6S)-7-oxo-6-[[(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8-methylnon-6-enoyl]amino]azepan-3-yl] 12-methyltridecanoate
SMILESCO[C@@H](C(=O)N[C@H]1CC[C@H](OC(=O)CCCCCCCCCCC(C)C)CNC1=O)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)C
InChIInChI=1S/C31H56N2O8/c1-21(2)14-12-10-8-6-7-9-11-13-15-26(35)41-23-17-18-24(30(38)32-20-23)33-31(39)29(40-5)28(37)27(36)25(34)19-16-22(3)4/h16,19,21-25,27-29,34,36-37H,6-15,17-18,20H2,1-5H3,(H,32,38)(H,33,39)/b19-16+/t23-,24-,25+,27-,28+,29+/m0/s1
InChIKeyMAFXVULEXBWULF-POFAQTEGSA-N
XLogP3.16
TPSA154.42 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.80
LogP ≤ 53.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S,6S)-7-oxo-6-[[(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8-methylnon-6-enoyl]amino]azepan-3-yl] 12-methyltridecanoate?
The IUPAC name of [(3S,6S)-7-oxo-6-[[(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8-methylnon-6-enoyl]amino]azepan-3-yl] 12-methyltridecanoate (CID 10650951) is [(3S,6S)-7-oxo-6-[[(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8-methylnon-6-enoyl]amino]azepan-3-yl] 12-methyltridecanoate.
What is the SMILES notation for [(3S,6S)-7-oxo-6-[[(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8-methylnon-6-enoyl]amino]azepan-3-yl] 12-methyltridecanoate?
The canonical SMILES for [(3S,6S)-7-oxo-6-[[(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8-methylnon-6-enoyl]amino]azepan-3-yl] 12-methyltridecanoate is CO[C@@H](C(=O)N[C@H]1CC[C@H](OC(=O)CCCCCCCCCCC(C)C)CNC1=O)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)C.
What is the InChIKey of [(3S,6S)-7-oxo-6-[[(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8-methylnon-6-enoyl]amino]azepan-3-yl] 12-methyltridecanoate?
The InChIKey is MAFXVULEXBWULF-POFAQTEGSA-N. The full InChI is InChI=1S/C31H56N2O8/c1-21(2)14-12-10-8-6-7-9-11-13-15-26(35)41-23-17-18-24(30(38)32-20-23)33-31(39)29(40-5)28(37)27(36)25(34)19-16-22(3)4/h16,19,21-25,27-29,34,36-37H,6-15,17-18,20H2,1-5H3,(H,32,38)(H,33,39)/b19-16+/t23-,24-,25+,27-,28+,29+/m0/s1.
What are the key properties of [(3S,6S)-7-oxo-6-[[(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8-methylnon-6-enoyl]amino]azepan-3-yl] 12-methyltridecanoate?
[(3S,6S)-7-oxo-6-[[(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8-methylnon-6-enoyl]amino]azepan-3-yl] 12-methyltridecanoate has a molecular weight of 584.80 g/mol, XLogP of 3.16, 20 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6S)-7-oxo-6-[[(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8-methylnon-6-enoyl]amino]azepan-3-yl] 12-methyltridecanoate is sourced from PubChem (CID 10650951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).