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

C46H58N2O18 — CID 56682089

IUPAC(E)-N,N'-bis[7-[(2R,3S,4R,5S)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-6-methoxy-8-methyl-2-oxochromen-3-yl]oct-4-enediamide
SMILESCOc1cc2cc(NC(=O)CC/C=C/CCC(=O)Nc3cc4cc(OC)c(O[C@H]5OC(C)(C)C(OC)[C@H](O)[C@@H]5O)c(C)c4oc3=O)c(=O)oc2c(C)c1O[C@H]1OC(C)(C)[C@@H](OC)[C@H](O)[C@@H]1O
InChIInChI=1S/C46H58N2O18/c1-21-35-23(19-27(57-7)37(21)63-43-33(53)31(51)39(59-9)45(3,4)65-43)17-25(41(55)61-35)47-29(49)15-13-11-12-14-16-30(50)48-26-18-24-20-28(58-8)38(22(2)36(24)62-42(26)56)64-44-34(54)32(52)40(60-10)46(5,6)66-44/h11-12,17-20,31-34,39-40,43-44,51-54H,13-16H2,1-10H3,(H,47,49)(H,48,50)/b12-11+/t31-,32-,33+,34+,39+,40?,43+,44+/m1/s1
InChIKeyRMELEOAWQRHILT-BXTSJYAXSA-N
MW926.97 g/mol
LogP3.73
Rot. Bonds16

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

(E)-N,N'-bis[7-[(2R,3S,4R,5S)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-6-methoxy-8-methyl-2-oxochromen-3-yl]oct-4-enediamide (PubChem CID 56682089) has the molecular formula C46H58N2O18 and a molecular weight of 926.97 g/mol. Its IUPAC name is (E)-N,N'-bis[7-[(2R,3S,4R,5S)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-6-methoxy-8-methyl-2-oxochromen-3-yl]oct-4-enediamide.

Molecular Properties

Compound Name(E)-N,N'-bis[7-[(2R,3S,4R,5S)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-6-methoxy-8-methyl-2-oxochromen-3-yl]oct-4-enediamide
PubChem CID56682089
Molecular FormulaC46H58N2O18
Molecular Weight926.97 g/mol
Exact Mass926.37
IUPAC Name(E)-N,N'-bis[7-[(2R,3S,4R,5S)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-6-methoxy-8-methyl-2-oxochromen-3-yl]oct-4-enediamide
SMILESCOc1cc2cc(NC(=O)CC/C=C/CCC(=O)Nc3cc4cc(OC)c(O[C@H]5OC(C)(C)C(OC)[C@H](O)[C@@H]5O)c(C)c4oc3=O)c(=O)oc2c(C)c1O[C@H]1OC(C)(C)[C@@H](OC)[C@H](O)[C@@H]1O
InChIInChI=1S/C46H58N2O18/c1-21-35-23(19-27(57-7)37(21)63-43-33(53)31(51)39(59-9)45(3,4)65-43)17-25(41(55)61-35)47-29(49)15-13-11-12-14-16-30(50)48-26-18-24-20-28(58-8)38(22(2)36(24)62-42(26)56)64-44-34(54)32(52)40(60-10)46(5,6)66-44/h11-12,17-20,31-34,39-40,43-44,51-54H,13-16H2,1-10H3,(H,47,49)(H,48,50)/b12-11+/t31-,32-,33+,34+,39+,40?,43+,44+/m1/s1
InChIKeyRMELEOAWQRHILT-BXTSJYAXSA-N
XLogP3.73
TPSA273.38 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500926.97
LogP ≤ 53.73
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N,N'-bis[7-[(2R,3S,4R,5S)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-6-methoxy-8-methyl-2-oxochromen-3-yl]oct-4-enediamide?
The IUPAC name of (E)-N,N'-bis[7-[(2R,3S,4R,5S)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-6-methoxy-8-methyl-2-oxochromen-3-yl]oct-4-enediamide (CID 56682089) is (E)-N,N'-bis[7-[(2R,3S,4R,5S)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-6-methoxy-8-methyl-2-oxochromen-3-yl]oct-4-enediamide.
What is the SMILES notation for (E)-N,N'-bis[7-[(2R,3S,4R,5S)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-6-methoxy-8-methyl-2-oxochromen-3-yl]oct-4-enediamide?
The canonical SMILES for (E)-N,N'-bis[7-[(2R,3S,4R,5S)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-6-methoxy-8-methyl-2-oxochromen-3-yl]oct-4-enediamide is COc1cc2cc(NC(=O)CC/C=C/CCC(=O)Nc3cc4cc(OC)c(O[C@H]5OC(C)(C)C(OC)[C@H](O)[C@@H]5O)c(C)c4oc3=O)c(=O)oc2c(C)c1O[C@H]1OC(C)(C)[C@@H](OC)[C@H](O)[C@@H]1O.
What is the InChIKey of (E)-N,N'-bis[7-[(2R,3S,4R,5S)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-6-methoxy-8-methyl-2-oxochromen-3-yl]oct-4-enediamide?
The InChIKey is RMELEOAWQRHILT-BXTSJYAXSA-N. The full InChI is InChI=1S/C46H58N2O18/c1-21-35-23(19-27(57-7)37(21)63-43-33(53)31(51)39(59-9)45(3,4)65-43)17-25(41(55)61-35)47-29(49)15-13-11-12-14-16-30(50)48-26-18-24-20-28(58-8)38(22(2)36(24)62-42(26)56)64-44-34(54)32(52)40(60-10)46(5,6)66-44/h11-12,17-20,31-34,39-40,43-44,51-54H,13-16H2,1-10H3,(H,47,49)(H,48,50)/b12-11+/t31-,32-,33+,34+,39+,40?,43+,44+/m1/s1.
What are the key properties of (E)-N,N'-bis[7-[(2R,3S,4R,5S)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-6-methoxy-8-methyl-2-oxochromen-3-yl]oct-4-enediamide?
(E)-N,N'-bis[7-[(2R,3S,4R,5S)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-6-methoxy-8-methyl-2-oxochromen-3-yl]oct-4-enediamide has a molecular weight of 926.97 g/mol, XLogP of 3.73, 16 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N,N'-bis[7-[(2R,3S,4R,5S)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-6-methoxy-8-methyl-2-oxochromen-3-yl]oct-4-enediamide is sourced from PubChem (CID 56682089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).