[(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

C32H32N2O11 — CID 139494358

IUPAC[(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
SMILESCO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4cccc(Oc5ccccc5)c4)c(=O)oc3c2C)OC1(C)C
InChIInChI=1S/C32H32N2O11/c1-16-21(42-30-24(36)26(44-31(33)39)27(40-4)32(2,3)45-30)14-13-20-23(35)22(29(38)43-25(16)20)34-28(37)17-9-8-12-19(15-17)41-18-10-6-5-7-11-18/h5-15,24,26-27,30,35-36H,1-4H3,(H2,33,39)(H,34,37)/t24-,26+,27-,30-/m1/s1
InChIKeyRNHHDZYXGPJHST-PDYFWAJUSA-N
MW620.61 g/mol
LogP4.21
Rot. Bonds8

About [(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

[(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 (PubChem CID 139494358) has the molecular formula C32H32N2O11 and a molecular weight of 620.61 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID139494358
Molecular FormulaC32H32N2O11
Molecular Weight620.61 g/mol
Exact Mass620.20
IUPAC Name[(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
SMILESCO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4cccc(Oc5ccccc5)c4)c(=O)oc3c2C)OC1(C)C
InChIInChI=1S/C32H32N2O11/c1-16-21(42-30-24(36)26(44-31(33)39)27(40-4)32(2,3)45-30)14-13-20-23(35)22(29(38)43-25(16)20)34-28(37)17-9-8-12-19(15-17)41-18-10-6-5-7-11-18/h5-15,24,26-27,30,35-36H,1-4H3,(H2,33,39)(H,34,37)/t24-,26+,27-,30-/m1/s1
InChIKeyRNHHDZYXGPJHST-PDYFWAJUSA-N
XLogP4.21
TPSA189.01 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.61
LogP ≤ 54.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Related Compounds

[(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)-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-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-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)-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
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
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-(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-[(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-[[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)-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-[(2R,3S,4S,5S)-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 54740844

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4cccc(Oc5ccccc5)c4)c(=O)oc3c2C)OC1(C)C.
What is the InChIKey of [(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?
The InChIKey is RNHHDZYXGPJHST-PDYFWAJUSA-N. The full InChI is InChI=1S/C32H32N2O11/c1-16-21(42-30-24(36)26(44-31(33)39)27(40-4)32(2,3)45-30)14-13-20-23(35)22(29(38)43-25(16)20)34-28(37)17-9-8-12-19(15-17)41-18-10-6-5-7-11-18/h5-15,24,26-27,30,35-36H,1-4H3,(H2,33,39)(H,34,37)/t24-,26+,27-,30-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 620.61 g/mol, XLogP of 4.21, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 139494358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).