(E)-N,N'-bis[7-[(2S,3S,4R,5S)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]oct-4-enediamide

C44H54N2O16 — CID 56668543

IUPAC(E)-N,N'-bis[7-[(2S,3S,4R,5S)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]oct-4-enediamide
SMILESCO[C@H]1[C@H](O)[C@H](O)[C@@H](Oc2ccc3cc(NC(=O)CC/C=C/CCC(=O)Nc4cc5ccc(O[C@H]6OC(C)(C)[C@@H](OC)[C@H](O)[C@@H]6O)c(C)c5oc4=O)c(=O)oc3c2C)OC1(C)C
InChIInChI=1S/C44H54N2O16/c1-21-27(57-41-33(51)31(49)37(55-7)43(3,4)61-41)17-15-23-19-25(39(53)59-35(21)23)45-29(47)13-11-9-10-12-14-30(48)46-26-20-24-16-18-28(22(2)36(24)60-40(26)54)58-42-34(52)32(50)38(56-8)44(5,6)62-42/h9-10,15-20,31-34,37-38,41-42,49-52H,11-14H2,1-8H3,(H,45,47)(H,46,48)/b10-9+/t31-,32-,33+,34+,37+,38+,41+,42+/m1/s1
InChIKeyWLPFXNHIDVFYPU-QALWZNPMSA-N
MW866.91 g/mol
LogP3.71
Rot. Bonds14

About (E)-N,N'-bis[7-[(2S,3S,4R,5S)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]oct-4-enediamide

(E)-N,N'-bis[7-[(2S,3S,4R,5S)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]oct-4-enediamide (PubChem CID 56668543) has the molecular formula C44H54N2O16 and a molecular weight of 866.91 g/mol. Its IUPAC name is (E)-N,N'-bis[7-[(2S,3S,4R,5S)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]oct-4-enediamide.

Molecular Properties

Compound Name(E)-N,N'-bis[7-[(2S,3S,4R,5S)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]oct-4-enediamide
PubChem CID56668543
Molecular FormulaC44H54N2O16
Molecular Weight866.91 g/mol
Exact Mass866.35
IUPAC Name(E)-N,N'-bis[7-[(2S,3S,4R,5S)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]oct-4-enediamide
SMILESCO[C@H]1[C@H](O)[C@H](O)[C@@H](Oc2ccc3cc(NC(=O)CC/C=C/CCC(=O)Nc4cc5ccc(O[C@H]6OC(C)(C)[C@@H](OC)[C@H](O)[C@@H]6O)c(C)c5oc4=O)c(=O)oc3c2C)OC1(C)C
InChIInChI=1S/C44H54N2O16/c1-21-27(57-41-33(51)31(49)37(55-7)43(3,4)61-41)17-15-23-19-25(39(53)59-35(21)23)45-29(47)13-11-9-10-12-14-30(48)46-26-20-24-16-18-28(22(2)36(24)60-40(26)54)58-42-34(52)32(50)38(56-8)44(5,6)62-42/h9-10,15-20,31-34,37-38,41-42,49-52H,11-14H2,1-8H3,(H,45,47)(H,46,48)/b10-9+/t31-,32-,33+,34+,37+,38+,41+,42+/m1/s1
InChIKeyWLPFXNHIDVFYPU-QALWZNPMSA-N
XLogP3.71
TPSA254.92 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500866.91
LogP ≤ 53.71
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N,N'-bis[7-[(2S,3S,4R,5S)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]oct-4-enediamide?
The IUPAC name of (E)-N,N'-bis[7-[(2S,3S,4R,5S)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]oct-4-enediamide (CID 56668543) is (E)-N,N'-bis[7-[(2S,3S,4R,5S)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]oct-4-enediamide.
What is the SMILES notation for (E)-N,N'-bis[7-[(2S,3S,4R,5S)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]oct-4-enediamide?
The canonical SMILES for (E)-N,N'-bis[7-[(2S,3S,4R,5S)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]oct-4-enediamide is CO[C@H]1[C@H](O)[C@H](O)[C@@H](Oc2ccc3cc(NC(=O)CC/C=C/CCC(=O)Nc4cc5ccc(O[C@H]6OC(C)(C)[C@@H](OC)[C@H](O)[C@@H]6O)c(C)c5oc4=O)c(=O)oc3c2C)OC1(C)C.
What is the InChIKey of (E)-N,N'-bis[7-[(2S,3S,4R,5S)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]oct-4-enediamide?
The InChIKey is WLPFXNHIDVFYPU-QALWZNPMSA-N. The full InChI is InChI=1S/C44H54N2O16/c1-21-27(57-41-33(51)31(49)37(55-7)43(3,4)61-41)17-15-23-19-25(39(53)59-35(21)23)45-29(47)13-11-9-10-12-14-30(48)46-26-20-24-16-18-28(22(2)36(24)60-40(26)54)58-42-34(52)32(50)38(56-8)44(5,6)62-42/h9-10,15-20,31-34,37-38,41-42,49-52H,11-14H2,1-8H3,(H,45,47)(H,46,48)/b10-9+/t31-,32-,33+,34+,37+,38+,41+,42+/m1/s1.
What are the key properties of (E)-N,N'-bis[7-[(2S,3S,4R,5S)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]oct-4-enediamide?
(E)-N,N'-bis[7-[(2S,3S,4R,5S)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]oct-4-enediamide has a molecular weight of 866.91 g/mol, XLogP of 3.71, 14 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N,N'-bis[7-[(2S,3S,4R,5S)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]oct-4-enediamide is sourced from PubChem (CID 56668543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).