(12E)-22-hydroxy-4-methyl-20-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-10-yl)-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione

C32H31NO7 — CID 71753975

IUPAC(12E)-22-hydroxy-4-methyl-20-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-10-yl)-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione
SMILESCC1CCCC(=O)CCC/C=C/c2cc3c(c(O)c2C(=O)O1)C(c1cc2cccc4c2n(c1=O)CC4)CC(=O)O3
InChIInChI=1S/C32H31NO7/c1-18-7-5-12-22(34)11-4-2-3-8-20-16-25-28(30(36)27(20)32(38)39-18)23(17-26(35)40-25)24-15-21-10-6-9-19-13-14-33(29(19)21)31(24)37/h3,6,8-10,15-16,18,23,36H,2,4-5,7,11-14,17H2,1H3/b8-3+
InChIKeyPXAHRZCBDVPHEA-FPYGCLRLSA-N
MW541.60 g/mol
LogP5.19
Rot. Bonds1

About (12E)-22-hydroxy-4-methyl-20-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-10-yl)-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione

(12E)-22-hydroxy-4-methyl-20-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-10-yl)-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione (PubChem CID 71753975) has the molecular formula C32H31NO7 and a molecular weight of 541.60 g/mol. Its IUPAC name is (12E)-22-hydroxy-4-methyl-20-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-10-yl)-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione.

Molecular Properties

Compound Name(12E)-22-hydroxy-4-methyl-20-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-10-yl)-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione
PubChem CID71753975
Molecular FormulaC32H31NO7
Molecular Weight541.60 g/mol
Exact Mass541.21
IUPAC Name(12E)-22-hydroxy-4-methyl-20-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-10-yl)-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione
SMILESCC1CCCC(=O)CCC/C=C/c2cc3c(c(O)c2C(=O)O1)C(c1cc2cccc4c2n(c1=O)CC4)CC(=O)O3
InChIInChI=1S/C32H31NO7/c1-18-7-5-12-22(34)11-4-2-3-8-20-16-25-28(30(36)27(20)32(38)39-18)23(17-26(35)40-25)24-15-21-10-6-9-19-13-14-33(29(19)21)31(24)37/h3,6,8-10,15-16,18,23,36H,2,4-5,7,11-14,17H2,1H3/b8-3+
InChIKeyPXAHRZCBDVPHEA-FPYGCLRLSA-N
XLogP5.19
TPSA111.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.60
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (12E)-22-hydroxy-4-methyl-20-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-10-yl)-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (12E)-22-hydroxy-4-methyl-20-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-10-yl)-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione?
The IUPAC name of (12E)-22-hydroxy-4-methyl-20-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-10-yl)-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione (CID 71753975) is (12E)-22-hydroxy-4-methyl-20-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-10-yl)-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione.
What is the SMILES notation for (12E)-22-hydroxy-4-methyl-20-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-10-yl)-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione?
The canonical SMILES for (12E)-22-hydroxy-4-methyl-20-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-10-yl)-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione is CC1CCCC(=O)CCC/C=C/c2cc3c(c(O)c2C(=O)O1)C(c1cc2cccc4c2n(c1=O)CC4)CC(=O)O3.
What is the InChIKey of (12E)-22-hydroxy-4-methyl-20-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-10-yl)-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione?
The InChIKey is PXAHRZCBDVPHEA-FPYGCLRLSA-N. The full InChI is InChI=1S/C32H31NO7/c1-18-7-5-12-22(34)11-4-2-3-8-20-16-25-28(30(36)27(20)32(38)39-18)23(17-26(35)40-25)24-15-21-10-6-9-19-13-14-33(29(19)21)31(24)37/h3,6,8-10,15-16,18,23,36H,2,4-5,7,11-14,17H2,1H3/b8-3+.
What are the key properties of (12E)-22-hydroxy-4-methyl-20-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-10-yl)-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione?
(12E)-22-hydroxy-4-methyl-20-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-10-yl)-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione has a molecular weight of 541.60 g/mol, XLogP of 5.19, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (12E)-22-hydroxy-4-methyl-20-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-10-yl)-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione is sourced from PubChem (CID 71753975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).