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

C32H33ClN2O11 — CID 139494427

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-(3-chlorophenoxy)benzamide
SMILESCO[C@@H]1[C@@H](OC(N)O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4cccc(Oc5cccc(Cl)c5)c4)c(=O)oc3c2C)OC1(C)C
InChIInChI=1S/C32H33ClN2O11/c1-15-21(43-30-24(37)26(45-31(34)40)27(41-4)32(2,3)46-30)12-11-20-23(36)22(29(39)44-25(15)20)35-28(38)16-7-5-9-18(13-16)42-19-10-6-8-17(33)14-19/h5-14,24,26-27,30-31,36-37,40H,34H2,1-4H3,(H,35,38)/t24-,26+,27-,30-,31?/m1/s1
InChIKeyYOTVNGKVBYEXBR-MZOGAECZSA-N
MW657.07 g/mol
LogP4.01
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-(3-chlorophenoxy)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-(3-chlorophenoxy)benzamide (PubChem CID 139494427) has the molecular formula C32H33ClN2O11 and a molecular weight of 657.07 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-(3-chlorophenoxy)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-(3-chlorophenoxy)benzamide
PubChem CID139494427
Molecular FormulaC32H33ClN2O11
Molecular Weight657.07 g/mol
Exact Mass656.18
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-(3-chlorophenoxy)benzamide
SMILESCO[C@@H]1[C@@H](OC(N)O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4cccc(Oc5cccc(Cl)c5)c4)c(=O)oc3c2C)OC1(C)C
InChIInChI=1S/C32H33ClN2O11/c1-15-21(43-30-24(37)26(45-31(34)40)27(41-4)32(2,3)46-30)12-11-20-23(36)22(29(39)44-25(15)20)35-28(38)16-7-5-9-18(13-16)42-19-10-6-8-17(33)14-19/h5-14,24,26-27,30-31,36-37,40H,34H2,1-4H3,(H,35,38)/t24-,26+,27-,30-,31?/m1/s1
InChIKeyYOTVNGKVBYEXBR-MZOGAECZSA-N
XLogP4.01
TPSA192.17 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.07
LogP ≤ 54.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 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 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-[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?
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-(3-chlorophenoxy)benzamide (CID 139494427) 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-(3-chlorophenoxy)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-(3-chlorophenoxy)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-(3-chlorophenoxy)benzamide is CO[C@@H]1[C@@H](OC(N)O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4cccc(Oc5cccc(Cl)c5)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-(3-chlorophenoxy)benzamide?
The InChIKey is YOTVNGKVBYEXBR-MZOGAECZSA-N. The full InChI is InChI=1S/C32H33ClN2O11/c1-15-21(43-30-24(37)26(45-31(34)40)27(41-4)32(2,3)46-30)12-11-20-23(36)22(29(39)44-25(15)20)35-28(38)16-7-5-9-18(13-16)42-19-10-6-8-17(33)14-19/h5-14,24,26-27,30-31,36-37,40H,34H2,1-4H3,(H,35,38)/t24-,26+,27-,30-,31?/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-(3-chlorophenoxy)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-(3-chlorophenoxy)benzamide has a molecular weight of 657.07 g/mol, XLogP of 4.01, 9 rotatable bonds, 5 hydrogen bond donors, and 12 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-(3-chlorophenoxy)benzamide is sourced from PubChem (CID 139494427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).