N-[7-[(2R,3R,4S,5R)-4-[amino(hydroxy)methoxy]-3-hydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-4-hydroxy-8-methyl-2-oxochromen-3-yl]-3-(4-cyanophenoxy)benzamide

C33H33N3O11 — CID 139494332

IUPACN-[7-[(2R,3R,4S,5R)-4-[amino(hydroxy)methoxy]-3-hydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-4-hydroxy-8-methyl-2-oxochromen-3-yl]-3-(4-cyanophenoxy)benzamide
SMILESCO[C@@H]1[C@@H](OC(N)O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4cccc(Oc5ccc(C#N)cc5)c4)c(=O)oc3c2C)OC1(C)C
InChIInChI=1S/C33H33N3O11/c1-16-22(44-31-25(38)27(46-32(35)41)28(42-4)33(2,3)47-31)13-12-21-24(37)23(30(40)45-26(16)21)36-29(39)18-6-5-7-20(14-18)43-19-10-8-17(15-34)9-11-19/h5-14,25,27-28,31-32,37-38,41H,35H2,1-4H3,(H,36,39)/t25-,27+,28-,31-,32?/m1/s1
InChIKeyPAEMBRIMSACZQQ-GSDABWPYSA-N
MW647.64 g/mol
LogP3.23
Rot. Bonds9

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

N-[7-[(2R,3R,4S,5R)-4-[amino(hydroxy)methoxy]-3-hydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-4-hydroxy-8-methyl-2-oxochromen-3-yl]-3-(4-cyanophenoxy)benzamide (PubChem CID 139494332) has the molecular formula C33H33N3O11 and a molecular weight of 647.64 g/mol. Its IUPAC name is N-[7-[(2R,3R,4S,5R)-4-[amino(hydroxy)methoxy]-3-hydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-4-hydroxy-8-methyl-2-oxochromen-3-yl]-3-(4-cyanophenoxy)benzamide.

Molecular Properties

Compound NameN-[7-[(2R,3R,4S,5R)-4-[amino(hydroxy)methoxy]-3-hydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-4-hydroxy-8-methyl-2-oxochromen-3-yl]-3-(4-cyanophenoxy)benzamide
PubChem CID139494332
Molecular FormulaC33H33N3O11
Molecular Weight647.64 g/mol
Exact Mass647.21
IUPAC NameN-[7-[(2R,3R,4S,5R)-4-[amino(hydroxy)methoxy]-3-hydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-4-hydroxy-8-methyl-2-oxochromen-3-yl]-3-(4-cyanophenoxy)benzamide
SMILESCO[C@@H]1[C@@H](OC(N)O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4cccc(Oc5ccc(C#N)cc5)c4)c(=O)oc3c2C)OC1(C)C
InChIInChI=1S/C33H33N3O11/c1-16-22(44-31-25(38)27(46-32(35)41)28(42-4)33(2,3)47-31)13-12-21-24(37)23(30(40)45-26(16)21)36-29(39)18-6-5-7-20(14-18)43-19-10-8-17(15-34)9-11-19/h5-14,25,27-28,31-32,37-38,41H,35H2,1-4H3,(H,36,39)/t25-,27+,28-,31-,32?/m1/s1
InChIKeyPAEMBRIMSACZQQ-GSDABWPYSA-N
XLogP3.23
TPSA215.96 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.64
LogP ≤ 53.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[7-[(2R,3R,4S,5R)-4-[amino(hydroxy)methoxy]-3-hydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-4-hydroxy-8-methyl-2-oxochromen-3-yl]-3-(3-chlorophenoxy)benzamide
CID 139494427
[(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-8-methyl-2-oxo-3-[(3-phenoxybenzoyl)amino]chromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate
CID 139494358
[(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-3-[(4-methoxy-3-phenoxybenzoyl)amino]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate
CID 139494407
[(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-8-methyl-2-oxo-3-[[3-(pentafluoro-λ6-sulfanyl)benzoyl]amino]chromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate
CID 139494495
[(3R,4S,5R,6R)-6-[3-[(3-benzylbenzoyl)amino]-4-hydroxy-8-methyl-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate
CID 139494438
[(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-8-methyl-2-oxo-3-[[3-(4-propan-2-ylphenyl)benzoyl]amino]chromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate
CID 139494337
[(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-8-methyl-3-[(4-nitro-3-phenoxybenzoyl)amino]-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate
CID 147778611
[(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-3-[(4-iodo-3-phenylbenzoyl)amino]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate
CID 155480933
[(3R,4S,5R,6R)-6-[3-[[4-fluoro-3-(3-methylbut-2-enyl)benzoyl]amino]-4-hydroxy-8-methyl-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate
CID 137425202
[(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-8-methyl-3-[(5-methyl-1H-pyrrole-2-carbonyl)amino]-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate
CID 71770671
[(3R,4S,5R,6R)-6-[3-(cyclopentanecarbonylamino)-4-hydroxy-8-methyl-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate
CID 71770548
sodium 4-[[7-[(3R,4S,5R)-4-carbamoyloxy-3-hydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-4-hydroxy-8-methyl-2-oxochromen-3-yl]carbamoyl]-2-(3-methylbut-2-enyl)phenolate
CID 54723343

Frequently Asked Questions

What is the IUPAC name of N-[7-[(2R,3R,4S,5R)-4-[amino(hydroxy)methoxy]-3-hydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-4-hydroxy-8-methyl-2-oxochromen-3-yl]-3-(4-cyanophenoxy)benzamide?
The IUPAC name of N-[7-[(2R,3R,4S,5R)-4-[amino(hydroxy)methoxy]-3-hydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-4-hydroxy-8-methyl-2-oxochromen-3-yl]-3-(4-cyanophenoxy)benzamide (CID 139494332) is N-[7-[(2R,3R,4S,5R)-4-[amino(hydroxy)methoxy]-3-hydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-4-hydroxy-8-methyl-2-oxochromen-3-yl]-3-(4-cyanophenoxy)benzamide.
What is the SMILES notation for N-[7-[(2R,3R,4S,5R)-4-[amino(hydroxy)methoxy]-3-hydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-4-hydroxy-8-methyl-2-oxochromen-3-yl]-3-(4-cyanophenoxy)benzamide?
The canonical SMILES for N-[7-[(2R,3R,4S,5R)-4-[amino(hydroxy)methoxy]-3-hydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-4-hydroxy-8-methyl-2-oxochromen-3-yl]-3-(4-cyanophenoxy)benzamide is CO[C@@H]1[C@@H](OC(N)O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4cccc(Oc5ccc(C#N)cc5)c4)c(=O)oc3c2C)OC1(C)C.
What is the InChIKey of N-[7-[(2R,3R,4S,5R)-4-[amino(hydroxy)methoxy]-3-hydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-4-hydroxy-8-methyl-2-oxochromen-3-yl]-3-(4-cyanophenoxy)benzamide?
The InChIKey is PAEMBRIMSACZQQ-GSDABWPYSA-N. The full InChI is InChI=1S/C33H33N3O11/c1-16-22(44-31-25(38)27(46-32(35)41)28(42-4)33(2,3)47-31)13-12-21-24(37)23(30(40)45-26(16)21)36-29(39)18-6-5-7-20(14-18)43-19-10-8-17(15-34)9-11-19/h5-14,25,27-28,31-32,37-38,41H,35H2,1-4H3,(H,36,39)/t25-,27+,28-,31-,32?/m1/s1.
What are the key properties of N-[7-[(2R,3R,4S,5R)-4-[amino(hydroxy)methoxy]-3-hydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-4-hydroxy-8-methyl-2-oxochromen-3-yl]-3-(4-cyanophenoxy)benzamide?
N-[7-[(2R,3R,4S,5R)-4-[amino(hydroxy)methoxy]-3-hydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-4-hydroxy-8-methyl-2-oxochromen-3-yl]-3-(4-cyanophenoxy)benzamide has a molecular weight of 647.64 g/mol, XLogP of 3.23, 9 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[(2R,3R,4S,5R)-4-[amino(hydroxy)methoxy]-3-hydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-4-hydroxy-8-methyl-2-oxochromen-3-yl]-3-(4-cyanophenoxy)benzamide is sourced from PubChem (CID 139494332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).