(2S,3S,8R,10R)-2-(3-hydroxyphenyl)-13-methyl-3,6-diphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone

About (2S,3S,8R,10R)-2-(3-hydroxyphenyl)-13-methyl-3,6-diphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone

(2S,3S,8R,10R)-2-(3-hydroxyphenyl)-13-methyl-3,6-diphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone (PubChem CID 6640871) has the molecular formula C33H27N3O5 and a molecular weight of 545.60 g/mol. Its IUPAC name is (2S,3S,8R,10R)-2-(3-hydroxyphenyl)-13-methyl-3,6-diphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone.

Molecular Properties

Compound Name	(2S,3S,8R,10R)-2-(3-hydroxyphenyl)-13-methyl-3,6-diphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
PubChem CID	6640871
Molecular Formula	C33H27N3O5
Molecular Weight	545.60 g/mol
Exact Mass	545.20
IUPAC Name	(2S,3S,8R,10R)-2-(3-hydroxyphenyl)-13-methyl-3,6-diphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
SMILES	Cn1c(=O)n2n(c1=O)[C@@H]1C[C@H]3C(=O)C(c4ccccc4)=CC(=O)[C@@]3(c3ccccc3)[C@@H](c3cccc(O)c3)C1=CC2
InChI	InChI=1S/C33H27N3O5/c1-34-31(40)35-16-15-24-27(36(35)32(34)41)19-26-30(39)25(20-9-4-2-5-10-20)18-28(38)33(26,22-12-6-3-7-13-22)29(24)21-11-8-14-23(37)17-21/h2-15,17-18,26-27,29,37H,16,19H2,1H3/t26-,27+,29-,33-/m0/s1
InChIKey	JQMVEHOBUVDLEP-JQLWZVHWSA-N
XLogP	3.51
TPSA	103.30 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	3
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.60
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S,3S,8R,10R)-2-(3-hydroxyphenyl)-13-methyl-3,6-diphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone?

The IUPAC name of (2S,3S,8R,10R)-2-(3-hydroxyphenyl)-13-methyl-3,6-diphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone (CID 6640871) is (2S,3S,8R,10R)-2-(3-hydroxyphenyl)-13-methyl-3,6-diphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone.

What is the SMILES notation for (2S,3S,8R,10R)-2-(3-hydroxyphenyl)-13-methyl-3,6-diphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone?

The canonical SMILES for (2S,3S,8R,10R)-2-(3-hydroxyphenyl)-13-methyl-3,6-diphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone is Cn1c(=O)n2n(c1=O)[C@@H]1C[C@H]3C(=O)C(c4ccccc4)=CC(=O)[C@@]3(c3ccccc3)[C@@H](c3cccc(O)c3)C1=CC2.

What is the InChIKey of (2S,3S,8R,10R)-2-(3-hydroxyphenyl)-13-methyl-3,6-diphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone?

The InChIKey is JQMVEHOBUVDLEP-JQLWZVHWSA-N. The full InChI is InChI=1S/C33H27N3O5/c1-34-31(40)35-16-15-24-27(36(35)32(34)41)19-26-30(39)25(20-9-4-2-5-10-20)18-28(38)33(26,22-12-6-3-7-13-22)29(24)21-11-8-14-23(37)17-21/h2-15,17-18,26-27,29,37H,16,19H2,1H3/t26-,27+,29-,33-/m0/s1.

What are the key properties of (2S,3S,8R,10R)-2-(3-hydroxyphenyl)-13-methyl-3,6-diphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone?

(2S,3S,8R,10R)-2-(3-hydroxyphenyl)-13-methyl-3,6-diphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone has a molecular weight of 545.60 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,8R,10R)-2-(3-hydroxyphenyl)-13-methyl-3,6-diphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone is sourced from PubChem (CID 6640871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).