N-[7,11-bis[(2-hydroxybenzoyl)amino]-2,6,10-trioxo-1,5,9-trioxacyclododec-3-yl]-2-hydroxybenzamide

C30H27N3O12 — CID 73063968

IUPACN-[7,11-bis[(2-hydroxybenzoyl)amino]-2,6,10-trioxo-1,5,9-trioxacyclododec-3-yl]-2-hydroxybenzamide
SMILESO=C(NC1COC(=O)C(NC(=O)c2ccccc2O)COC(=O)C(NC(=O)c2ccccc2O)COC1=O)c1ccccc1O
InChIInChI=1S/C30H27N3O12/c34-22-10-4-1-7-16(22)25(37)31-19-13-43-29(41)21(33-27(39)18-9-3-6-12-24(18)36)15-45-30(42)20(14-44-28(19)40)32-26(38)17-8-2-5-11-23(17)35/h1-12,19-21,34-36H,13-15H2,(H,31,37)(H,32,38)(H,33,39)
InChIKeyCXSXTNIRRJXQDK-UHFFFAOYSA-N
MW621.56 g/mol
LogP0.14
Rot. Bonds6

About N-[7,11-bis[(2-hydroxybenzoyl)amino]-2,6,10-trioxo-1,5,9-trioxacyclododec-3-yl]-2-hydroxybenzamide

N-[7,11-bis[(2-hydroxybenzoyl)amino]-2,6,10-trioxo-1,5,9-trioxacyclododec-3-yl]-2-hydroxybenzamide (PubChem CID 73063968) has the molecular formula C30H27N3O12 and a molecular weight of 621.56 g/mol. Its IUPAC name is N-[7,11-bis[(2-hydroxybenzoyl)amino]-2,6,10-trioxo-1,5,9-trioxacyclododec-3-yl]-2-hydroxybenzamide.

Molecular Properties

Compound NameN-[7,11-bis[(2-hydroxybenzoyl)amino]-2,6,10-trioxo-1,5,9-trioxacyclododec-3-yl]-2-hydroxybenzamide
PubChem CID73063968
Molecular FormulaC30H27N3O12
Molecular Weight621.56 g/mol
Exact Mass621.16
IUPAC NameN-[7,11-bis[(2-hydroxybenzoyl)amino]-2,6,10-trioxo-1,5,9-trioxacyclododec-3-yl]-2-hydroxybenzamide
SMILESO=C(NC1COC(=O)C(NC(=O)c2ccccc2O)COC(=O)C(NC(=O)c2ccccc2O)COC1=O)c1ccccc1O
InChIInChI=1S/C30H27N3O12/c34-22-10-4-1-7-16(22)25(37)31-19-13-43-29(41)21(33-27(39)18-9-3-6-12-24(18)36)15-45-30(42)20(14-44-28(19)40)32-26(38)17-8-2-5-11-23(17)35/h1-12,19-21,34-36H,13-15H2,(H,31,37)(H,32,38)(H,33,39)
InChIKeyCXSXTNIRRJXQDK-UHFFFAOYSA-N
XLogP0.14
TPSA226.89 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500621.56
LogP ≤ 50.14
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[7,11-bis[(2-hydroxybenzoyl)amino]-2,6,10-trioxo-1,5,9-trioxacyclododec-3-yl]-2-hydroxybenzamide?
The IUPAC name of N-[7,11-bis[(2-hydroxybenzoyl)amino]-2,6,10-trioxo-1,5,9-trioxacyclododec-3-yl]-2-hydroxybenzamide (CID 73063968) is N-[7,11-bis[(2-hydroxybenzoyl)amino]-2,6,10-trioxo-1,5,9-trioxacyclododec-3-yl]-2-hydroxybenzamide.
What is the SMILES notation for N-[7,11-bis[(2-hydroxybenzoyl)amino]-2,6,10-trioxo-1,5,9-trioxacyclododec-3-yl]-2-hydroxybenzamide?
The canonical SMILES for N-[7,11-bis[(2-hydroxybenzoyl)amino]-2,6,10-trioxo-1,5,9-trioxacyclododec-3-yl]-2-hydroxybenzamide is O=C(NC1COC(=O)C(NC(=O)c2ccccc2O)COC(=O)C(NC(=O)c2ccccc2O)COC1=O)c1ccccc1O.
What is the InChIKey of N-[7,11-bis[(2-hydroxybenzoyl)amino]-2,6,10-trioxo-1,5,9-trioxacyclododec-3-yl]-2-hydroxybenzamide?
The InChIKey is CXSXTNIRRJXQDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N3O12/c34-22-10-4-1-7-16(22)25(37)31-19-13-43-29(41)21(33-27(39)18-9-3-6-12-24(18)36)15-45-30(42)20(14-44-28(19)40)32-26(38)17-8-2-5-11-23(17)35/h1-12,19-21,34-36H,13-15H2,(H,31,37)(H,32,38)(H,33,39).
What are the key properties of N-[7,11-bis[(2-hydroxybenzoyl)amino]-2,6,10-trioxo-1,5,9-trioxacyclododec-3-yl]-2-hydroxybenzamide?
N-[7,11-bis[(2-hydroxybenzoyl)amino]-2,6,10-trioxo-1,5,9-trioxacyclododec-3-yl]-2-hydroxybenzamide has a molecular weight of 621.56 g/mol, XLogP of 0.14, 6 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7,11-bis[(2-hydroxybenzoyl)amino]-2,6,10-trioxo-1,5,9-trioxacyclododec-3-yl]-2-hydroxybenzamide is sourced from PubChem (CID 73063968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).