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

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

ethyl 2-[2-ethoxy-4-[(1R,2R,9R,10R,11S,12S,16R)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetate (PubChem CID 19253372) has the molecular formula C31H30N2O7S2 and a molecular weight of 606.72 g/mol. Its IUPAC name is ethyl 2-[2-ethoxy-4-[(1R,2R,9R,10R,11S,12S,16R)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetate.

Molecular Properties

Compound Name	ethyl 2-[2-ethoxy-4-[(1R,2R,9R,10R,11S,12S,16R)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetate
PubChem CID	19253372
Molecular Formula	C31H30N2O7S2
Molecular Weight	606.72 g/mol
Exact Mass	606.15
IUPAC Name	ethyl 2-[2-ethoxy-4-[(1R,2R,9R,10R,11S,12S,16R)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetate
SMILES	CCOC(=O)COc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@@H]4C[C@@H]([C@@H]5C(=O)N(c6ccccc6)C(=O)[C@@H]45)[C@H]23)cc1OCC
InChI	InChI=1S/C31H30N2O7S2/c1-3-38-20-12-15(10-11-19(20)40-14-21(34)39-4-2)22-23-17-13-18(26(23)41-28-27(22)42-31(37)32-28)25-24(17)29(35)33(30(25)36)16-8-6-5-7-9-16/h5-12,17-18,22-26H,3-4,13-14H2,1-2H3,(H,32,37)/t17-,18-,22+,23-,24+,25+,26-/m1/s1
InChIKey	HBAVFFPLFGTEIH-IAHIEGPTSA-N
XLogP	4.45
TPSA	115.00 Å²
H-Bond Donors	1
H-Bond Acceptors	9
Rotatable Bonds	8
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.72
LogP ≤ 5	4.45
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-[2-ethoxy-4-[(1R,2R,9R,10R,11S,12S,16R)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetate?

The IUPAC name of ethyl 2-[2-ethoxy-4-[(1R,2R,9R,10R,11S,12S,16R)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetate (CID 19253372) is ethyl 2-[2-ethoxy-4-[(1R,2R,9R,10R,11S,12S,16R)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetate.

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

The canonical SMILES for ethyl 2-[2-ethoxy-4-[(1R,2R,9R,10R,11S,12S,16R)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetate is CCOC(=O)COc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@@H]4C[C@@H]([C@@H]5C(=O)N(c6ccccc6)C(=O)[C@@H]45)[C@H]23)cc1OCC.

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

The InChIKey is HBAVFFPLFGTEIH-IAHIEGPTSA-N. The full InChI is InChI=1S/C31H30N2O7S2/c1-3-38-20-12-15(10-11-19(20)40-14-21(34)39-4-2)22-23-17-13-18(26(23)41-28-27(22)42-31(37)32-28)25-24(17)29(35)33(30(25)36)16-8-6-5-7-9-16/h5-12,17-18,22-26H,3-4,13-14H2,1-2H3,(H,32,37)/t17-,18-,22+,23-,24+,25+,26-/m1/s1.

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

ethyl 2-[2-ethoxy-4-[(1R,2R,9R,10R,11S,12S,16R)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetate has a molecular weight of 606.72 g/mol, XLogP of 4.45, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-ethoxy-4-[(1R,2R,9R,10R,11S,12S,16R)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetate is sourced from PubChem (CID 19253372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).