[(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

C32H31N3O13 — CID 147778611

IUPAC[(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
SMILESCO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc([N+](=O)[O-])c(Oc5ccccc5)c4)c(=O)oc3c2C)OC1(C)C
InChIInChI=1S/C32H31N3O13/c1-15-20(45-30-24(37)26(47-31(33)40)27(43-4)32(2,3)48-30)13-11-18-23(36)22(29(39)46-25(15)18)34-28(38)16-10-12-19(35(41)42)21(14-16)44-17-8-6-5-7-9-17/h5-14,24,26-27,30,36-37H,1-4H3,(H2,33,40)(H,34,38)/t24-,26+,27-,30-/m1/s1
InChIKeyHHILHKPDBBAKRT-PDYFWAJUSA-N
MW665.61 g/mol
LogP4.11
Rot. Bonds9

About [(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

[(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 (PubChem CID 147778611) has the molecular formula C32H31N3O13 and a molecular weight of 665.61 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID147778611
Molecular FormulaC32H31N3O13
Molecular Weight665.61 g/mol
Exact Mass665.19
IUPAC Name[(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
SMILESCO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc([N+](=O)[O-])c(Oc5ccccc5)c4)c(=O)oc3c2C)OC1(C)C
InChIInChI=1S/C32H31N3O13/c1-15-20(45-30-24(37)26(47-31(33)40)27(43-4)32(2,3)48-30)13-11-18-23(36)22(29(39)46-25(15)18)34-28(38)16-10-12-19(35(41)42)21(14-16)44-17-8-6-5-7-9-17/h5-14,24,26-27,30,36-37H,1-4H3,(H2,33,40)(H,34,38)/t24-,26+,27-,30-/m1/s1
InChIKeyHHILHKPDBBAKRT-PDYFWAJUSA-N
XLogP4.11
TPSA232.15 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.61
LogP ≤ 54.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-3-[(4-nitro-3-phenoxybenzoyl)amino]-2-oxochromen-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-3-[(4-nitro-3-phenoxybenzoyl)amino]-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate (CID 147778611) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc([N+](=O)[O-])c(Oc5ccccc5)c4)c(=O)oc3c2C)OC1(C)C.
What is the InChIKey of [(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?
The InChIKey is HHILHKPDBBAKRT-PDYFWAJUSA-N. The full InChI is InChI=1S/C32H31N3O13/c1-15-20(45-30-24(37)26(47-31(33)40)27(43-4)32(2,3)48-30)13-11-18-23(36)22(29(39)46-25(15)18)34-28(38)16-10-12-19(35(41)42)21(14-16)44-17-8-6-5-7-9-17/h5-14,24,26-27,30,36-37H,1-4H3,(H2,33,40)(H,34,38)/t24-,26+,27-,30-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 665.61 g/mol, XLogP of 4.11, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 147778611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).