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

C50H52N2O16 — CID 54576576

IUPACN-[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]-3-[3-[[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]carbamoyl]phenyl]benzamide
SMILESCO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc3cc(NC(=O)c4cccc(-c5cccc(C(=O)Nc6cc7ccc(O[C@@H]8OC(C)(C)[C@H](OC)[C@@H](O)[C@H]8O)c(C)c7oc6=O)c5)c4)c(=O)oc3c2C)OC1(C)C
InChIInChI=1S/C50H52N2O16/c1-23-33(63-47-37(55)35(53)41(61-7)49(3,4)67-47)17-15-27-21-31(45(59)65-39(23)27)51-43(57)29-13-9-11-25(19-29)26-12-10-14-30(20-26)44(58)52-32-22-28-16-18-34(24(2)40(28)66-46(32)60)64-48-38(56)36(54)42(62-8)50(5,6)68-48/h9-22,35-38,41-42,47-48,53-56H,1-8H3,(H,51,57)(H,52,58)/t35-,36-,37+,38+,41+,42+,47+,48+/m0/s1
InChIKeyWIMIIGLVJPLNHN-VHDJJUQISA-N
MW936.96 g/mol
LogP5.19
Rot. Bonds11

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

N-[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]-3-[3-[[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]carbamoyl]phenyl]benzamide (PubChem CID 54576576) has the molecular formula C50H52N2O16 and a molecular weight of 936.96 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]-3-[3-[[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]carbamoyl]phenyl]benzamide.

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]-3-[3-[[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]carbamoyl]phenyl]benzamide
PubChem CID54576576
Molecular FormulaC50H52N2O16
Molecular Weight936.96 g/mol
Exact Mass936.33
IUPAC NameN-[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]-3-[3-[[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]carbamoyl]phenyl]benzamide
SMILESCO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc3cc(NC(=O)c4cccc(-c5cccc(C(=O)Nc6cc7ccc(O[C@@H]8OC(C)(C)[C@H](OC)[C@@H](O)[C@H]8O)c(C)c7oc6=O)c5)c4)c(=O)oc3c2C)OC1(C)C
InChIInChI=1S/C50H52N2O16/c1-23-33(63-47-37(55)35(53)41(61-7)49(3,4)67-47)17-15-27-21-31(45(59)65-39(23)27)51-43(57)29-13-9-11-25(19-29)26-12-10-14-30(20-26)44(58)52-32-22-28-16-18-34(24(2)40(28)66-46(32)60)64-48-38(56)36(54)42(62-8)50(5,6)68-48/h9-22,35-38,41-42,47-48,53-56H,1-8H3,(H,51,57)(H,52,58)/t35-,36-,37+,38+,41+,42+,47+,48+/m0/s1
InChIKeyWIMIIGLVJPLNHN-VHDJJUQISA-N
XLogP5.19
TPSA254.92 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms68
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500936.96
LogP ≤ 55.19
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'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]-3-[3-[[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]carbamoyl]phenyl]benzamide 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]-3-[3-[[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]carbamoyl]phenyl]benzamide?
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]-3-[3-[[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]carbamoyl]phenyl]benzamide (CID 54576576) is N-[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]-3-[3-[[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]carbamoyl]phenyl]benzamide.
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]-3-[3-[[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]carbamoyl]phenyl]benzamide?
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]-3-[3-[[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]carbamoyl]phenyl]benzamide is CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc3cc(NC(=O)c4cccc(-c5cccc(C(=O)Nc6cc7ccc(O[C@@H]8OC(C)(C)[C@H](OC)[C@@H](O)[C@H]8O)c(C)c7oc6=O)c5)c4)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]-3-[3-[[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]carbamoyl]phenyl]benzamide?
The InChIKey is WIMIIGLVJPLNHN-VHDJJUQISA-N. The full InChI is InChI=1S/C50H52N2O16/c1-23-33(63-47-37(55)35(53)41(61-7)49(3,4)67-47)17-15-27-21-31(45(59)65-39(23)27)51-43(57)29-13-9-11-25(19-29)26-12-10-14-30(20-26)44(58)52-32-22-28-16-18-34(24(2)40(28)66-46(32)60)64-48-38(56)36(54)42(62-8)50(5,6)68-48/h9-22,35-38,41-42,47-48,53-56H,1-8H3,(H,51,57)(H,52,58)/t35-,36-,37+,38+,41+,42+,47+,48+/m0/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]-3-[3-[[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]carbamoyl]phenyl]benzamide?
N-[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]-3-[3-[[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]carbamoyl]phenyl]benzamide has a molecular weight of 936.96 g/mol, XLogP of 5.19, 11 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]-3-[3-[[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]carbamoyl]phenyl]benzamide is sourced from PubChem (CID 54576576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).