[(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] 2-phenylacetate

C26H38N2O8 — CID 11027574

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] 2-phenylacetate
SMILESCO[C@@H](C(=O)N[C@H]1CC[C@@H](OC(=O)Cc2ccccc2)CNC1=O)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)(C)C
InChIInChI=1S/C26H38N2O8/c1-26(2,3)13-12-19(29)21(31)22(32)23(35-4)25(34)28-18-11-10-17(15-27-24(18)33)36-20(30)14-16-8-6-5-7-9-16/h5-9,12-13,17-19,21-23,29,31-32H,10-11,14-15H2,1-4H3,(H,27,33)(H,28,34)/b13-12+/t17-,18+,19-,21+,22-,23-/m1/s1
InChIKeyOBRPRASYFHNMQE-CFJYATSMSA-N
MW506.60 g/mol
LogP0.24
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] 2-phenylacetate

[(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] 2-phenylacetate (PubChem CID 11027574) has the molecular formula C26H38N2O8 and a molecular weight of 506.60 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] 2-phenylacetate.

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] 2-phenylacetate
PubChem CID11027574
Molecular FormulaC26H38N2O8
Molecular Weight506.60 g/mol
Exact Mass506.26
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] 2-phenylacetate
SMILESCO[C@@H](C(=O)N[C@H]1CC[C@@H](OC(=O)Cc2ccccc2)CNC1=O)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)(C)C
InChIInChI=1S/C26H38N2O8/c1-26(2,3)13-12-19(29)21(31)22(32)23(35-4)25(34)28-18-11-10-17(15-27-24(18)33)36-20(30)14-16-8-6-5-7-9-16/h5-9,12-13,17-19,21-23,29,31-32H,10-11,14-15H2,1-4H3,(H,27,33)(H,28,34)/b13-12+/t17-,18+,19-,21+,22-,23-/m1/s1
InChIKeyOBRPRASYFHNMQE-CFJYATSMSA-N
XLogP0.24
TPSA154.42 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.60
LogP ≤ 50.24
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-8,8-dimethylnon-6-enoyl]amino]azepan-3-yl] 2-phenylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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] 2-phenylacetate?
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] 2-phenylacetate (CID 11027574) 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] 2-phenylacetate.
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] 2-phenylacetate?
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] 2-phenylacetate is CO[C@@H](C(=O)N[C@H]1CC[C@@H](OC(=O)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] 2-phenylacetate?
The InChIKey is OBRPRASYFHNMQE-CFJYATSMSA-N. The full InChI is InChI=1S/C26H38N2O8/c1-26(2,3)13-12-19(29)21(31)22(32)23(35-4)25(34)28-18-11-10-17(15-27-24(18)33)36-20(30)14-16-8-6-5-7-9-16/h5-9,12-13,17-19,21-23,29,31-32H,10-11,14-15H2,1-4H3,(H,27,33)(H,28,34)/b13-12+/t17-,18+,19-,21+,22-,23-/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] 2-phenylacetate?
[(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] 2-phenylacetate has a molecular weight of 506.60 g/mol, XLogP of 0.24, 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] 2-phenylacetate is sourced from PubChem (CID 11027574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).