[(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-8-methyl-2-oxo-3-[(3-phenylphenyl)sulfonylamino]chromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate

C31H32N2O11S — CID 139494389

IUPAC[(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-8-methyl-2-oxo-3-[(3-phenylphenyl)sulfonylamino]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(NS(=O)(=O)c4cccc(-c5ccccc5)c4)c(=O)oc3c2C)OC1(C)C
InChIInChI=1S/C31H32N2O11S/c1-16-21(41-29-24(35)26(43-30(32)37)27(40-4)31(2,3)44-29)14-13-20-23(34)22(28(36)42-25(16)20)33-45(38,39)19-12-8-11-18(15-19)17-9-6-5-7-10-17/h5-15,24,26-27,29,33-35H,1-4H3,(H2,32,37)/t24-,26+,27-,29-/m1/s1
InChIKeyLVLVZUQZQPMKQJ-SQCBCDKRSA-N
MW640.67 g/mol
LogP3.63
Rot. Bonds8

About [(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-8-methyl-2-oxo-3-[(3-phenylphenyl)sulfonylamino]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-phenylphenyl)sulfonylamino]chromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate (PubChem CID 139494389) has the molecular formula C31H32N2O11S and a molecular weight of 640.67 g/mol. Its IUPAC name is [(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-8-methyl-2-oxo-3-[(3-phenylphenyl)sulfonylamino]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-phenylphenyl)sulfonylamino]chromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate
PubChem CID139494389
Molecular FormulaC31H32N2O11S
Molecular Weight640.67 g/mol
Exact Mass640.17
IUPAC Name[(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-8-methyl-2-oxo-3-[(3-phenylphenyl)sulfonylamino]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(NS(=O)(=O)c4cccc(-c5ccccc5)c4)c(=O)oc3c2C)OC1(C)C
InChIInChI=1S/C31H32N2O11S/c1-16-21(41-29-24(35)26(43-30(32)37)27(40-4)31(2,3)44-29)14-13-20-23(34)22(28(36)42-25(16)20)33-45(38,39)19-12-8-11-18(15-19)17-9-6-5-7-10-17/h5-15,24,26-27,29,33-35H,1-4H3,(H2,32,37)/t24-,26+,27-,29-/m1/s1
InChIKeyLVLVZUQZQPMKQJ-SQCBCDKRSA-N
XLogP3.63
TPSA196.85 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.67
LogP ≤ 53.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-8-methyl-2-oxo-3-[(3-phenylphenyl)sulfonylamino]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-phenylphenyl)sulfonylamino]chromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate (CID 139494389) is [(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-8-methyl-2-oxo-3-[(3-phenylphenyl)sulfonylamino]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-phenylphenyl)sulfonylamino]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-phenylphenyl)sulfonylamino]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(NS(=O)(=O)c4cccc(-c5ccccc5)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-phenylphenyl)sulfonylamino]chromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate?
The InChIKey is LVLVZUQZQPMKQJ-SQCBCDKRSA-N. The full InChI is InChI=1S/C31H32N2O11S/c1-16-21(41-29-24(35)26(43-30(32)37)27(40-4)31(2,3)44-29)14-13-20-23(34)22(28(36)42-25(16)20)33-45(38,39)19-12-8-11-18(15-19)17-9-6-5-7-10-17/h5-15,24,26-27,29,33-35H,1-4H3,(H2,32,37)/t24-,26+,27-,29-/m1/s1.
What are the key properties of [(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-8-methyl-2-oxo-3-[(3-phenylphenyl)sulfonylamino]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-phenylphenyl)sulfonylamino]chromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate has a molecular weight of 640.67 g/mol, XLogP of 3.63, 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-phenylphenyl)sulfonylamino]chromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate is sourced from PubChem (CID 139494389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).