N,N'-bis[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-oxochromen-3-yl]hexanediamide

C40H48N2O16 — CID 46229545

IUPACN,N'-bis[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-oxochromen-3-yl]hexanediamide
SMILESCO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc3cc(NC(=O)CCCCC(=O)Nc4cc5ccc(O[C@@H]6OC(C)(C)[C@H](OC)[C@@H](O)[C@H]6O)cc5oc4=O)c(=O)oc3c2)OC1(C)C
InChIInChI=1S/C40H48N2O16/c1-39(2)33(51-5)29(45)31(47)37(57-39)53-21-13-11-19-15-23(35(49)55-25(19)17-21)41-27(43)9-7-8-10-28(44)42-24-16-20-12-14-22(18-26(20)56-36(24)50)54-38-32(48)30(46)34(52-6)40(3,4)58-38/h11-18,29-34,37-38,45-48H,7-10H2,1-6H3,(H,41,43)(H,42,44)/t29-,30-,31+,32+,33+,34+,37+,38+/m0/s1
InChIKeyWGVTZWPHKUZZNV-VJNHOFHRSA-N
MW812.82 g/mol
LogP2.54
Rot. Bonds13

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

N,N'-bis[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-oxochromen-3-yl]hexanediamide (PubChem CID 46229545) has the molecular formula C40H48N2O16 and a molecular weight of 812.82 g/mol. Its IUPAC name is N,N'-bis[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-oxochromen-3-yl]hexanediamide.

Molecular Properties

Compound NameN,N'-bis[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-oxochromen-3-yl]hexanediamide
PubChem CID46229545
Molecular FormulaC40H48N2O16
Molecular Weight812.82 g/mol
Exact Mass812.30
IUPAC NameN,N'-bis[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-oxochromen-3-yl]hexanediamide
SMILESCO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc3cc(NC(=O)CCCCC(=O)Nc4cc5ccc(O[C@@H]6OC(C)(C)[C@H](OC)[C@@H](O)[C@H]6O)cc5oc4=O)c(=O)oc3c2)OC1(C)C
InChIInChI=1S/C40H48N2O16/c1-39(2)33(51-5)29(45)31(47)37(57-39)53-21-13-11-19-15-23(35(49)55-25(19)17-21)41-27(43)9-7-8-10-28(44)42-24-16-20-12-14-22(18-26(20)56-36(24)50)54-38-32(48)30(46)34(52-6)40(3,4)58-38/h11-18,29-34,37-38,45-48H,7-10H2,1-6H3,(H,41,43)(H,42,44)/t29-,30-,31+,32+,33+,34+,37+,38+/m0/s1
InChIKeyWGVTZWPHKUZZNV-VJNHOFHRSA-N
XLogP2.54
TPSA254.92 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500812.82
LogP ≤ 52.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze N,N'-bis[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-oxochromen-3-yl]hexanediamide 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 N,N'-bis[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-oxochromen-3-yl]hexanediamide?
The IUPAC name of N,N'-bis[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-oxochromen-3-yl]hexanediamide (CID 46229545) is N,N'-bis[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-oxochromen-3-yl]hexanediamide.
What is the SMILES notation for N,N'-bis[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-oxochromen-3-yl]hexanediamide?
The canonical SMILES for N,N'-bis[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-oxochromen-3-yl]hexanediamide is CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc3cc(NC(=O)CCCCC(=O)Nc4cc5ccc(O[C@@H]6OC(C)(C)[C@H](OC)[C@@H](O)[C@H]6O)cc5oc4=O)c(=O)oc3c2)OC1(C)C.
What is the InChIKey of N,N'-bis[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-oxochromen-3-yl]hexanediamide?
The InChIKey is WGVTZWPHKUZZNV-VJNHOFHRSA-N. The full InChI is InChI=1S/C40H48N2O16/c1-39(2)33(51-5)29(45)31(47)37(57-39)53-21-13-11-19-15-23(35(49)55-25(19)17-21)41-27(43)9-7-8-10-28(44)42-24-16-20-12-14-22(18-26(20)56-36(24)50)54-38-32(48)30(46)34(52-6)40(3,4)58-38/h11-18,29-34,37-38,45-48H,7-10H2,1-6H3,(H,41,43)(H,42,44)/t29-,30-,31+,32+,33+,34+,37+,38+/m0/s1.
What are the key properties of N,N'-bis[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-oxochromen-3-yl]hexanediamide?
N,N'-bis[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-oxochromen-3-yl]hexanediamide has a molecular weight of 812.82 g/mol, XLogP of 2.54, 13 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-oxochromen-3-yl]hexanediamide is sourced from PubChem (CID 46229545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).