[(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

C35H38N2O10 — CID 139494337

IUPAC[(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
SMILESCO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4cccc(-c5ccc(C(C)C)cc5)c4)c(=O)oc3c2C)OC1(C)C
InChIInChI=1S/C35H38N2O10/c1-17(2)19-10-12-20(13-11-19)21-8-7-9-22(16-21)31(40)37-25-26(38)23-14-15-24(18(3)28(23)45-32(25)41)44-33-27(39)29(46-34(36)42)30(43-6)35(4,5)47-33/h7-17,27,29-30,33,38-39H,1-6H3,(H2,36,42)(H,37,40)/t27-,29+,30-,33-/m1/s1
InChIKeyKJZXATQQIKFARQ-VRXYSJEISA-N
MW646.69 g/mol
LogP5.20
Rot. Bonds8

About [(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

[(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 (PubChem CID 139494337) has the molecular formula C35H38N2O10 and a molecular weight of 646.69 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID139494337
Molecular FormulaC35H38N2O10
Molecular Weight646.69 g/mol
Exact Mass646.25
IUPAC Name[(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
SMILESCO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4cccc(-c5ccc(C(C)C)cc5)c4)c(=O)oc3c2C)OC1(C)C
InChIInChI=1S/C35H38N2O10/c1-17(2)19-10-12-20(13-11-19)21-8-7-9-22(16-21)31(40)37-25-26(38)23-14-15-24(18(3)28(23)45-32(25)41)44-33-27(39)29(46-34(36)42)30(43-6)35(4,5)47-33/h7-17,27,29-30,33,38-39H,1-6H3,(H2,36,42)(H,37,40)/t27-,29+,30-,33-/m1/s1
InChIKeyKJZXATQQIKFARQ-VRXYSJEISA-N
XLogP5.20
TPSA179.78 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.69
LogP ≤ 55.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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-(4-propan-2-ylphenyl)benzoyl]amino]chromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate with MolForge

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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-(4-propan-2-ylphenyl)benzoyl]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-(4-propan-2-ylphenyl)benzoyl]amino]chromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate (CID 139494337) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4cccc(-c5ccc(C(C)C)cc5)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-(4-propan-2-ylphenyl)benzoyl]amino]chromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate?
The InChIKey is KJZXATQQIKFARQ-VRXYSJEISA-N. The full InChI is InChI=1S/C35H38N2O10/c1-17(2)19-10-12-20(13-11-19)21-8-7-9-22(16-21)31(40)37-25-26(38)23-14-15-24(18(3)28(23)45-32(25)41)44-33-27(39)29(46-34(36)42)30(43-6)35(4,5)47-33/h7-17,27,29-30,33,38-39H,1-6H3,(H2,36,42)(H,37,40)/t27-,29+,30-,33-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 646.69 g/mol, XLogP of 5.20, 8 rotatable bonds, 4 hydrogen bond donors, and 10 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-(4-propan-2-ylphenyl)benzoyl]amino]chromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate is sourced from PubChem (CID 139494337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).