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]octanediamide

C43H54N2O16 — CID 53324692

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]octanediamide
SMILESCO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc3cc(NC(=O)CCCCCCC(=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/C43H54N2O16/c1-21-27(58-41-34(51)32(49)37(55-7)43(4,5)61-41)17-15-23-19-26(39(53)59-35(21)23)45-30(47)13-11-9-8-10-12-29(46)44-25-18-22-14-16-24(20-28(22)57-38(25)52)56-40-33(50)31(48)36(54-6)42(2,3)60-40/h14-20,31-34,36-37,40-41,48-51H,8-13H2,1-7H3,(H,44,46)(H,45,47)/t31-,32+,33+,34-,36+,37-,40+,41-/m1/s1
InChIKeyNDGQNGJEQUXQOK-OQAXWGFHSA-N
MW854.90 g/mol
LogP3.63
Rot. Bonds15

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]octanediamide

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]octanediamide (PubChem CID 53324692) has the molecular formula C43H54N2O16 and a molecular weight of 854.90 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]octanediamide.

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]octanediamide
PubChem CID53324692
Molecular FormulaC43H54N2O16
Molecular Weight854.90 g/mol
Exact Mass854.35
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]octanediamide
SMILESCO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc3cc(NC(=O)CCCCCCC(=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/C43H54N2O16/c1-21-27(58-41-34(51)32(49)37(55-7)43(4,5)61-41)17-15-23-19-26(39(53)59-35(21)23)45-30(47)13-11-9-8-10-12-29(46)44-25-18-22-14-16-24(20-28(22)57-38(25)52)56-40-33(50)31(48)36(54-6)42(2,3)60-40/h14-20,31-34,36-37,40-41,48-51H,8-13H2,1-7H3,(H,44,46)(H,45,47)/t31-,32+,33+,34-,36+,37-,40+,41-/m1/s1
InChIKeyNDGQNGJEQUXQOK-OQAXWGFHSA-N
XLogP3.63
TPSA254.92 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500854.90
LogP ≤ 53.63
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]octanediamide 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]octanediamide?
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]octanediamide (CID 53324692) 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]octanediamide.
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]octanediamide?
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]octanediamide is CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc3cc(NC(=O)CCCCCCC(=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]octanediamide?
The InChIKey is NDGQNGJEQUXQOK-OQAXWGFHSA-N. The full InChI is InChI=1S/C43H54N2O16/c1-21-27(58-41-34(51)32(49)37(55-7)43(4,5)61-41)17-15-23-19-26(39(53)59-35(21)23)45-30(47)13-11-9-8-10-12-29(46)44-25-18-22-14-16-24(20-28(22)57-38(25)52)56-40-33(50)31(48)36(54-6)42(2,3)60-40/h14-20,31-34,36-37,40-41,48-51H,8-13H2,1-7H3,(H,44,46)(H,45,47)/t31-,32+,33+,34-,36+,37-,40+,41-/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]octanediamide?
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]octanediamide has a molecular weight of 854.90 g/mol, XLogP of 3.63, 15 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]octanediamide is sourced from PubChem (CID 53324692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).