(9R,24S)-7,22-diethyl-9,24-dimethyl-7,22-diazanonacyclo[18.10.2.22,5.03,16.04,9.010,15.017,31.024,32.025,30]tetratriaconta-1(31),2,4,10,12,14,16,18,20(32),25,27,29,33-tridecaene-6,8,21,23-tetrone

C38H28N2O4 — CID 102410159

IUPAC(9R,24S)-7,22-diethyl-9,24-dimethyl-7,22-diazanonacyclo[18.10.2.22,5.03,16.04,9.010,15.017,31.024,32.025,30]tetratriaconta-1(31),2,4,10,12,14,16,18,20(32),25,27,29,33-tridecaene-6,8,21,23-tetrone
SMILESCCN1C(=O)c2ccc3c4c5c6c(ccc5c5c3c2[C@@](C)(C1=O)c1ccccc1-5)C(=O)N(CC)C(=O)[C@]6(C)c1ccccc1-4
InChIInChI=1S/C38H28N2O4/c1-5-39-33(41)23-17-15-21-28-20-12-8-10-14-26(20)38(4)32-24(34(42)40(6-2)36(38)44)18-16-22(30(28)32)27-19-11-7-9-13-25(19)37(3,35(39)43)31(23)29(21)27/h7-18H,5-6H2,1-4H3/t37-,38+
InChIKeyUCHWLXHCMOFPTO-MAZIBIHTSA-N
MW576.65 g/mol
LogP6.57
Rot. Bonds2

About (9R,24S)-7,22-diethyl-9,24-dimethyl-7,22-diazanonacyclo[18.10.2.22,5.03,16.04,9.010,15.017,31.024,32.025,30]tetratriaconta-1(31),2,4,10,12,14,16,18,20(32),25,27,29,33-tridecaene-6,8,21,23-tetrone

(9R,24S)-7,22-diethyl-9,24-dimethyl-7,22-diazanonacyclo[18.10.2.22,5.03,16.04,9.010,15.017,31.024,32.025,30]tetratriaconta-1(31),2,4,10,12,14,16,18,20(32),25,27,29,33-tridecaene-6,8,21,23-tetrone (PubChem CID 102410159) has the molecular formula C38H28N2O4 and a molecular weight of 576.65 g/mol. Its IUPAC name is (9R,24S)-7,22-diethyl-9,24-dimethyl-7,22-diazanonacyclo[18.10.2.22,5.03,16.04,9.010,15.017,31.024,32.025,30]tetratriaconta-1(31),2,4,10,12,14,16,18,20(32),25,27,29,33-tridecaene-6,8,21,23-tetrone.

Molecular Properties

Compound Name(9R,24S)-7,22-diethyl-9,24-dimethyl-7,22-diazanonacyclo[18.10.2.22,5.03,16.04,9.010,15.017,31.024,32.025,30]tetratriaconta-1(31),2,4,10,12,14,16,18,20(32),25,27,29,33-tridecaene-6,8,21,23-tetrone
PubChem CID102410159
Molecular FormulaC38H28N2O4
Molecular Weight576.65 g/mol
Exact Mass576.20
IUPAC Name(9R,24S)-7,22-diethyl-9,24-dimethyl-7,22-diazanonacyclo[18.10.2.22,5.03,16.04,9.010,15.017,31.024,32.025,30]tetratriaconta-1(31),2,4,10,12,14,16,18,20(32),25,27,29,33-tridecaene-6,8,21,23-tetrone
SMILESCCN1C(=O)c2ccc3c4c5c6c(ccc5c5c3c2[C@@](C)(C1=O)c1ccccc1-5)C(=O)N(CC)C(=O)[C@]6(C)c1ccccc1-4
InChIInChI=1S/C38H28N2O4/c1-5-39-33(41)23-17-15-21-28-20-12-8-10-14-26(20)38(4)32-24(34(42)40(6-2)36(38)44)18-16-22(30(28)32)27-19-11-7-9-13-25(19)37(3,35(39)43)31(23)29(21)27/h7-18H,5-6H2,1-4H3/t37-,38+
InChIKeyUCHWLXHCMOFPTO-MAZIBIHTSA-N
XLogP6.57
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.65
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze (9R,24S)-7,22-diethyl-9,24-dimethyl-7,22-diazanonacyclo[18.10.2.22,5.03,16.04,9.010,15.017,31.024,32.025,30]tetratriaconta-1(31),2,4,10,12,14,16,18,20(32),25,27,29,33-tridecaene-6,8,21,23-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9R,24S)-7,22-diethyl-9,24-dimethyl-7,22-diazanonacyclo[18.10.2.22,5.03,16.04,9.010,15.017,31.024,32.025,30]tetratriaconta-1(31),2,4,10,12,14,16,18,20(32),25,27,29,33-tridecaene-6,8,21,23-tetrone?
The IUPAC name of (9R,24S)-7,22-diethyl-9,24-dimethyl-7,22-diazanonacyclo[18.10.2.22,5.03,16.04,9.010,15.017,31.024,32.025,30]tetratriaconta-1(31),2,4,10,12,14,16,18,20(32),25,27,29,33-tridecaene-6,8,21,23-tetrone (CID 102410159) is (9R,24S)-7,22-diethyl-9,24-dimethyl-7,22-diazanonacyclo[18.10.2.22,5.03,16.04,9.010,15.017,31.024,32.025,30]tetratriaconta-1(31),2,4,10,12,14,16,18,20(32),25,27,29,33-tridecaene-6,8,21,23-tetrone.
What is the SMILES notation for (9R,24S)-7,22-diethyl-9,24-dimethyl-7,22-diazanonacyclo[18.10.2.22,5.03,16.04,9.010,15.017,31.024,32.025,30]tetratriaconta-1(31),2,4,10,12,14,16,18,20(32),25,27,29,33-tridecaene-6,8,21,23-tetrone?
The canonical SMILES for (9R,24S)-7,22-diethyl-9,24-dimethyl-7,22-diazanonacyclo[18.10.2.22,5.03,16.04,9.010,15.017,31.024,32.025,30]tetratriaconta-1(31),2,4,10,12,14,16,18,20(32),25,27,29,33-tridecaene-6,8,21,23-tetrone is CCN1C(=O)c2ccc3c4c5c6c(ccc5c5c3c2[C@@](C)(C1=O)c1ccccc1-5)C(=O)N(CC)C(=O)[C@]6(C)c1ccccc1-4.
What is the InChIKey of (9R,24S)-7,22-diethyl-9,24-dimethyl-7,22-diazanonacyclo[18.10.2.22,5.03,16.04,9.010,15.017,31.024,32.025,30]tetratriaconta-1(31),2,4,10,12,14,16,18,20(32),25,27,29,33-tridecaene-6,8,21,23-tetrone?
The InChIKey is UCHWLXHCMOFPTO-MAZIBIHTSA-N. The full InChI is InChI=1S/C38H28N2O4/c1-5-39-33(41)23-17-15-21-28-20-12-8-10-14-26(20)38(4)32-24(34(42)40(6-2)36(38)44)18-16-22(30(28)32)27-19-11-7-9-13-25(19)37(3,35(39)43)31(23)29(21)27/h7-18H,5-6H2,1-4H3/t37-,38+.
What are the key properties of (9R,24S)-7,22-diethyl-9,24-dimethyl-7,22-diazanonacyclo[18.10.2.22,5.03,16.04,9.010,15.017,31.024,32.025,30]tetratriaconta-1(31),2,4,10,12,14,16,18,20(32),25,27,29,33-tridecaene-6,8,21,23-tetrone?
(9R,24S)-7,22-diethyl-9,24-dimethyl-7,22-diazanonacyclo[18.10.2.22,5.03,16.04,9.010,15.017,31.024,32.025,30]tetratriaconta-1(31),2,4,10,12,14,16,18,20(32),25,27,29,33-tridecaene-6,8,21,23-tetrone has a molecular weight of 576.65 g/mol, XLogP of 6.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,24S)-7,22-diethyl-9,24-dimethyl-7,22-diazanonacyclo[18.10.2.22,5.03,16.04,9.010,15.017,31.024,32.025,30]tetratriaconta-1(31),2,4,10,12,14,16,18,20(32),25,27,29,33-tridecaene-6,8,21,23-tetrone is sourced from PubChem (CID 102410159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).