[(3R,4S,5R,6R)-6-[3-[2-(4-diazenyl-3-phenoxyphenyl)-2-oxoethyl]-4-hydroxy-8-methyl-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate

C33H33N3O11 — CID 160696300

IUPAC[(3R,4S,5R,6R)-6-[3-[2-(4-diazenyl-3-phenoxyphenyl)-2-oxoethyl]-4-hydroxy-8-methyl-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate
SMILES[H]/N=N/c1ccc(C(=O)Cc2c(O)c3ccc(O[C@@H]4OC(C)(C)[C@H](OC)[C@@H](OC(N)=O)[C@H]4O)c(C)c3oc2=O)cc1Oc1ccccc1
InChIInChI=1S/C33H33N3O11/c1-16-23(44-31-26(39)28(46-32(34)41)29(42-4)33(2,3)47-31)13-11-19-25(38)20(30(40)45-27(16)19)15-22(37)17-10-12-21(36-35)24(14-17)43-18-8-6-5-7-9-18/h5-14,26,28-29,31,35,38-39H,15H2,1-4H3,(H2,34,41)/b36-35+/t26-,28+,29-,31-/m1/s1
InChIKeyMBPCKOYASDAUKW-RNARHHIPSA-N
MW647.64 g/mol
LogP5.04
Rot. Bonds10

About [(3R,4S,5R,6R)-6-[3-[2-(4-diazenyl-3-phenoxyphenyl)-2-oxoethyl]-4-hydroxy-8-methyl-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate

[(3R,4S,5R,6R)-6-[3-[2-(4-diazenyl-3-phenoxyphenyl)-2-oxoethyl]-4-hydroxy-8-methyl-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate (PubChem CID 160696300) has the molecular formula C33H33N3O11 and a molecular weight of 647.64 g/mol. Its IUPAC name is [(3R,4S,5R,6R)-6-[3-[2-(4-diazenyl-3-phenoxyphenyl)-2-oxoethyl]-4-hydroxy-8-methyl-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate.

Molecular Properties

Compound Name[(3R,4S,5R,6R)-6-[3-[2-(4-diazenyl-3-phenoxyphenyl)-2-oxoethyl]-4-hydroxy-8-methyl-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate
PubChem CID160696300
Molecular FormulaC33H33N3O11
Molecular Weight647.64 g/mol
Exact Mass647.21
IUPAC Name[(3R,4S,5R,6R)-6-[3-[2-(4-diazenyl-3-phenoxyphenyl)-2-oxoethyl]-4-hydroxy-8-methyl-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate
SMILES[H]/N=N/c1ccc(C(=O)Cc2c(O)c3ccc(O[C@@H]4OC(C)(C)[C@H](OC)[C@@H](OC(N)=O)[C@H]4O)c(C)c3oc2=O)cc1Oc1ccccc1
InChIInChI=1S/C33H33N3O11/c1-16-23(44-31-26(39)28(46-32(34)41)29(42-4)33(2,3)47-31)13-11-19-25(38)20(30(40)45-27(16)19)15-22(37)17-10-12-21(36-35)24(14-17)43-18-8-6-5-7-9-18/h5-14,26,28-29,31,35,38-39H,15H2,1-4H3,(H2,34,41)/b36-35+/t26-,28+,29-,31-/m1/s1
InChIKeyMBPCKOYASDAUKW-RNARHHIPSA-N
XLogP5.04
TPSA213.19 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500647.64
LogP ≤ 55.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze [(3R,4S,5R,6R)-6-[3-[2-(4-diazenyl-3-phenoxyphenyl)-2-oxoethyl]-4-hydroxy-8-methyl-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-3-[2-[4-hydroxy-3-[(E)-4-oxopent-2-enyl]phenyl]-2-oxoethyl]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate
CID 159276662
[(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-8-methyl-3-[2-[3-(2-methylphenyl)phenyl]-2-oxoethyl]-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate
CID 158404471
[(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-3-[2-[3-(4-methoxyphenyl)phenyl]-2-oxoethyl]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate
CID 159356373
[(3R,4S,5R,6R)-6-[3-[2-(2,6-dimethoxyphenyl)-2-oxoethyl]-4-hydroxy-8-methyl-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate
CID 158387393
[(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-8-methyl-2-oxo-3-[2-oxo-2-(3-thiophen-2-ylphenyl)ethyl]chromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate
CID 162253887
[(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-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-(2-hydroxyethoxy)-3-[2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-oxoethyl]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate
CID 157359067
[(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-[(3-benzylbenzoyl)amino]-4-hydroxy-8-methyl-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate
CID 139494438
[(4R,6R)-5-hydroxy-6-[4-hydroxy-3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate
CID 54713167

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R,6R)-6-[3-[2-(4-diazenyl-3-phenoxyphenyl)-2-oxoethyl]-4-hydroxy-8-methyl-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate?
The IUPAC name of [(3R,4S,5R,6R)-6-[3-[2-(4-diazenyl-3-phenoxyphenyl)-2-oxoethyl]-4-hydroxy-8-methyl-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate (CID 160696300) is [(3R,4S,5R,6R)-6-[3-[2-(4-diazenyl-3-phenoxyphenyl)-2-oxoethyl]-4-hydroxy-8-methyl-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate.
What is the SMILES notation for [(3R,4S,5R,6R)-6-[3-[2-(4-diazenyl-3-phenoxyphenyl)-2-oxoethyl]-4-hydroxy-8-methyl-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate?
The canonical SMILES for [(3R,4S,5R,6R)-6-[3-[2-(4-diazenyl-3-phenoxyphenyl)-2-oxoethyl]-4-hydroxy-8-methyl-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate is [H]/N=N/c1ccc(C(=O)Cc2c(O)c3ccc(O[C@@H]4OC(C)(C)[C@H](OC)[C@@H](OC(N)=O)[C@H]4O)c(C)c3oc2=O)cc1Oc1ccccc1.
What is the InChIKey of [(3R,4S,5R,6R)-6-[3-[2-(4-diazenyl-3-phenoxyphenyl)-2-oxoethyl]-4-hydroxy-8-methyl-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate?
The InChIKey is MBPCKOYASDAUKW-RNARHHIPSA-N. The full InChI is InChI=1S/C33H33N3O11/c1-16-23(44-31-26(39)28(46-32(34)41)29(42-4)33(2,3)47-31)13-11-19-25(38)20(30(40)45-27(16)19)15-22(37)17-10-12-21(36-35)24(14-17)43-18-8-6-5-7-9-18/h5-14,26,28-29,31,35,38-39H,15H2,1-4H3,(H2,34,41)/b36-35+/t26-,28+,29-,31-/m1/s1.
What are the key properties of [(3R,4S,5R,6R)-6-[3-[2-(4-diazenyl-3-phenoxyphenyl)-2-oxoethyl]-4-hydroxy-8-methyl-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate?
[(3R,4S,5R,6R)-6-[3-[2-(4-diazenyl-3-phenoxyphenyl)-2-oxoethyl]-4-hydroxy-8-methyl-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate has a molecular weight of 647.64 g/mol, XLogP of 5.04, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5R,6R)-6-[3-[2-(4-diazenyl-3-phenoxyphenyl)-2-oxoethyl]-4-hydroxy-8-methyl-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate is sourced from PubChem (CID 160696300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).