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

C27H38N2O8 — CID 152760965

IUPAC[(3R,6S)-7-oxo-6-[[(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]azepan-3-yl] 3-phenylprop-2-enoate
SMILESCO[C@@H](C(=O)N[C@H]1CC[C@@H](OC(=O)C=Cc2ccccc2)CNC1=O)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)(C)C
InChIInChI=1S/C27H38N2O8/c1-27(2,3)15-14-20(30)22(32)23(33)24(36-4)26(35)29-19-12-11-18(16-28-25(19)34)37-21(31)13-10-17-8-6-5-7-9-17/h5-10,13-15,18-20,22-24,30,32-33H,11-12,16H2,1-4H3,(H,28,34)(H,29,35)/b13-10?,15-14+/t18-,19+,20-,22+,23-,24-/m1/s1
InChIKeyDUVKBHALABIKCC-ORJUEBQDSA-N
MW518.61 g/mol
LogP0.71
Rot. Bonds10

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

[(3R,6S)-7-oxo-6-[[(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]azepan-3-yl] 3-phenylprop-2-enoate (PubChem CID 152760965) has the molecular formula C27H38N2O8 and a molecular weight of 518.61 g/mol. Its IUPAC name is [(3R,6S)-7-oxo-6-[[(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]azepan-3-yl] 3-phenylprop-2-enoate.

Molecular Properties

Compound Name[(3R,6S)-7-oxo-6-[[(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]azepan-3-yl] 3-phenylprop-2-enoate
PubChem CID152760965
Molecular FormulaC27H38N2O8
Molecular Weight518.61 g/mol
Exact Mass518.26
IUPAC Name[(3R,6S)-7-oxo-6-[[(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]azepan-3-yl] 3-phenylprop-2-enoate
SMILESCO[C@@H](C(=O)N[C@H]1CC[C@@H](OC(=O)C=Cc2ccccc2)CNC1=O)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)(C)C
InChIInChI=1S/C27H38N2O8/c1-27(2,3)15-14-20(30)22(32)23(33)24(36-4)26(35)29-19-12-11-18(16-28-25(19)34)37-21(31)13-10-17-8-6-5-7-9-17/h5-10,13-15,18-20,22-24,30,32-33H,11-12,16H2,1-4H3,(H,28,34)(H,29,35)/b13-10?,15-14+/t18-,19+,20-,22+,23-,24-/m1/s1
InChIKeyDUVKBHALABIKCC-ORJUEBQDSA-N
XLogP0.71
TPSA154.42 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.61
LogP ≤ 50.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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-8,8-dimethylnon-6-enoyl]amino]azepan-3-yl] 3-phenylprop-2-enoate?
The IUPAC name of [(3R,6S)-7-oxo-6-[[(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]azepan-3-yl] 3-phenylprop-2-enoate (CID 152760965) is [(3R,6S)-7-oxo-6-[[(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]azepan-3-yl] 3-phenylprop-2-enoate.
What is the SMILES notation for [(3R,6S)-7-oxo-6-[[(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]azepan-3-yl] 3-phenylprop-2-enoate?
The canonical SMILES for [(3R,6S)-7-oxo-6-[[(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]azepan-3-yl] 3-phenylprop-2-enoate is CO[C@@H](C(=O)N[C@H]1CC[C@@H](OC(=O)C=Cc2ccccc2)CNC1=O)[C@H](O)[C@@H](O)[C@H](O)/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-8,8-dimethylnon-6-enoyl]amino]azepan-3-yl] 3-phenylprop-2-enoate?
The InChIKey is DUVKBHALABIKCC-ORJUEBQDSA-N. The full InChI is InChI=1S/C27H38N2O8/c1-27(2,3)15-14-20(30)22(32)23(33)24(36-4)26(35)29-19-12-11-18(16-28-25(19)34)37-21(31)13-10-17-8-6-5-7-9-17/h5-10,13-15,18-20,22-24,30,32-33H,11-12,16H2,1-4H3,(H,28,34)(H,29,35)/b13-10?,15-14+/t18-,19+,20-,22+,23-,24-/m1/s1.
What are the key properties of [(3R,6S)-7-oxo-6-[[(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]azepan-3-yl] 3-phenylprop-2-enoate?
[(3R,6S)-7-oxo-6-[[(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]azepan-3-yl] 3-phenylprop-2-enoate has a molecular weight of 518.61 g/mol, XLogP of 0.71, 10 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-8,8-dimethylnon-6-enoyl]amino]azepan-3-yl] 3-phenylprop-2-enoate is sourced from PubChem (CID 152760965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).