ethyl 2-[(1R,2S,9S,10R,11S,12S,16S)-9-(3,4-dimethoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetate

About ethyl 2-[(1R,2S,9S,10R,11S,12S,16S)-9-(3,4-dimethoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetate

ethyl 2-[(1R,2S,9S,10R,11S,12S,16S)-9-(3,4-dimethoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetate (PubChem CID 124769864) has the molecular formula C25H26N2O7S2 and a molecular weight of 530.62 g/mol. Its IUPAC name is ethyl 2-[(1R,2S,9S,10R,11S,12S,16S)-9-(3,4-dimethoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetate.

Molecular Properties

Compound Name	ethyl 2-[(1R,2S,9S,10R,11S,12S,16S)-9-(3,4-dimethoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetate
PubChem CID	124769864
Molecular Formula	C25H26N2O7S2
Molecular Weight	530.62 g/mol
Exact Mass	530.12
IUPAC Name	ethyl 2-[(1R,2S,9S,10R,11S,12S,16S)-9-(3,4-dimethoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetate
SMILES	CCOC(=O)CN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@@H]2C1=O)[C@@H]1[C@@H](c2ccc(OC)c(OC)c2)c2sc(=O)[nH]c2S[C@@H]31
InChI	InChI=1S/C25H26N2O7S2/c1-4-34-15(28)9-27-23(29)18-11-8-12(19(18)24(27)30)20-17(11)16(21-22(35-20)26-25(31)36-21)10-5-6-13(32-2)14(7-10)33-3/h5-7,11-12,16-20H,4,8-9H2,1-3H3,(H,26,31)/t11-,12-,16-,17-,18+,19-,20+/m1/s1
InChIKey	ILIWIHNLKASJOV-UOIBIHNKSA-N
XLogP	2.49
TPSA	115.00 Å²
H-Bond Donors	1
H-Bond Acceptors	9
Rotatable Bonds	6
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.62
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1R,2S,9S,10R,11S,12S,16S)-9-(3,4-dimethoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetate?

The IUPAC name of ethyl 2-[(1R,2S,9S,10R,11S,12S,16S)-9-(3,4-dimethoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetate (CID 124769864) is ethyl 2-[(1R,2S,9S,10R,11S,12S,16S)-9-(3,4-dimethoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetate.

What is the SMILES notation for ethyl 2-[(1R,2S,9S,10R,11S,12S,16S)-9-(3,4-dimethoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetate?

The canonical SMILES for ethyl 2-[(1R,2S,9S,10R,11S,12S,16S)-9-(3,4-dimethoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetate is CCOC(=O)CN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@@H]2C1=O)[C@@H]1[C@@H](c2ccc(OC)c(OC)c2)c2sc(=O)[nH]c2S[C@@H]31.

What is the InChIKey of ethyl 2-[(1R,2S,9S,10R,11S,12S,16S)-9-(3,4-dimethoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetate?

The InChIKey is ILIWIHNLKASJOV-UOIBIHNKSA-N. The full InChI is InChI=1S/C25H26N2O7S2/c1-4-34-15(28)9-27-23(29)18-11-8-12(19(18)24(27)30)20-17(11)16(21-22(35-20)26-25(31)36-21)10-5-6-13(32-2)14(7-10)33-3/h5-7,11-12,16-20H,4,8-9H2,1-3H3,(H,26,31)/t11-,12-,16-,17-,18+,19-,20+/m1/s1.

What are the key properties of ethyl 2-[(1R,2S,9S,10R,11S,12S,16S)-9-(3,4-dimethoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetate?

ethyl 2-[(1R,2S,9S,10R,11S,12S,16S)-9-(3,4-dimethoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetate has a molecular weight of 530.62 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(1R,2S,9S,10R,11S,12S,16S)-9-(3,4-dimethoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetate is sourced from PubChem (CID 124769864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).