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

C41H50N2O16 — CID 56670071

IUPACN'-[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]-N-[7-[(2S,3S,4R,5S)-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)oc3c2C)OC1(C)C
InChIInChI=1S/C41H50N2O16/c1-19-25(56-39-32(49)30(47)35(53-7)41(4,5)59-39)15-13-21-17-24(37(51)57-33(19)21)43-28(45)11-9-8-10-27(44)42-23-16-20-12-14-22(18-26(20)55-36(23)50)54-38-31(48)29(46)34(52-6)40(2,3)58-38/h12-18,29-32,34-35,38-39,46-49H,8-11H2,1-7H3,(H,42,44)(H,43,45)/t29-,30+,31+,32-,34+,35-,38+,39-/m1/s1
InChIKeyIWMJIXHNAAWSEW-XJAKRHHTSA-N
MW826.85 g/mol
LogP2.85
Rot. Bonds13

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

N'-[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]-N-[7-[(2S,3S,4R,5S)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-oxochromen-3-yl]hexanediamide (PubChem CID 56670071) has the molecular formula C41H50N2O16 and a molecular weight of 826.85 g/mol. Its IUPAC name is N'-[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]-N-[7-[(2S,3S,4R,5S)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-oxochromen-3-yl]hexanediamide.

Molecular Properties

Compound NameN'-[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]-N-[7-[(2S,3S,4R,5S)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-oxochromen-3-yl]hexanediamide
PubChem CID56670071
Molecular FormulaC41H50N2O16
Molecular Weight826.85 g/mol
Exact Mass826.32
IUPAC NameN'-[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]-N-[7-[(2S,3S,4R,5S)-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)oc3c2C)OC1(C)C
InChIInChI=1S/C41H50N2O16/c1-19-25(56-39-32(49)30(47)35(53-7)41(4,5)59-39)15-13-21-17-24(37(51)57-33(19)21)43-28(45)11-9-8-10-27(44)42-23-16-20-12-14-22(18-26(20)55-36(23)50)54-38-31(48)29(46)34(52-6)40(2,3)58-38/h12-18,29-32,34-35,38-39,46-49H,8-11H2,1-7H3,(H,42,44)(H,43,45)/t29-,30+,31+,32-,34+,35-,38+,39-/m1/s1
InChIKeyIWMJIXHNAAWSEW-XJAKRHHTSA-N
XLogP2.85
TPSA254.92 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500826.85
LogP ≤ 52.85
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'-[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]-N-[7-[(2S,3S,4R,5S)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-oxochromen-3-yl]hexanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N'-[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]-N-[7-[(2S,3S,4R,5S)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-oxochromen-3-yl]hexanediamide?
The IUPAC name of N'-[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]-N-[7-[(2S,3S,4R,5S)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-oxochromen-3-yl]hexanediamide (CID 56670071) is N'-[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]-N-[7-[(2S,3S,4R,5S)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-oxochromen-3-yl]hexanediamide.
What is the SMILES notation for N'-[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]-N-[7-[(2S,3S,4R,5S)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-oxochromen-3-yl]hexanediamide?
The canonical SMILES for N'-[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]-N-[7-[(2S,3S,4R,5S)-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)oc3c2C)OC1(C)C.
What is the InChIKey of N'-[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]-N-[7-[(2S,3S,4R,5S)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-oxochromen-3-yl]hexanediamide?
The InChIKey is IWMJIXHNAAWSEW-XJAKRHHTSA-N. The full InChI is InChI=1S/C41H50N2O16/c1-19-25(56-39-32(49)30(47)35(53-7)41(4,5)59-39)15-13-21-17-24(37(51)57-33(19)21)43-28(45)11-9-8-10-27(44)42-23-16-20-12-14-22(18-26(20)55-36(23)50)54-38-31(48)29(46)34(52-6)40(2,3)58-38/h12-18,29-32,34-35,38-39,46-49H,8-11H2,1-7H3,(H,42,44)(H,43,45)/t29-,30+,31+,32-,34+,35-,38+,39-/m1/s1.
What are the key properties of N'-[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]-N-[7-[(2S,3S,4R,5S)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-oxochromen-3-yl]hexanediamide?
N'-[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]-N-[7-[(2S,3S,4R,5S)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-oxochromen-3-yl]hexanediamide has a molecular weight of 826.85 g/mol, XLogP of 2.85, 13 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]-N-[7-[(2S,3S,4R,5S)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-oxochromen-3-yl]hexanediamide is sourced from PubChem (CID 56670071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).