ethyl 2-[(3'R,4S,6'R,7'S,8'Z,11'S,12'S)-7-chloro-11',12'-dimethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-yl]oxyacetate

C36H45ClN2O7S — CID 162456114

About ethyl 2-[(3'R,4S,6'R,7'S,8'Z,11'S,12'S)-7-chloro-11',12'-dimethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-yl]oxyacetate

ethyl 2-[(3'R,4S,6'R,7'S,8'Z,11'S,12'S)-7-chloro-11',12'-dimethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-yl]oxyacetate (PubChem CID 162456114) has the molecular formula C36H45ClN2O7S and a molecular weight of 685.28 g/mol. Its IUPAC name is ethyl 2-[(3'R,4S,6'R,7'S,8'Z,11'S,12'S)-7-chloro-11',12'-dimethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-yl]oxyacetate.

Molecular Properties

• Compound Name: ethyl 2-[(3'R,4S,6'R,7'S,8'Z,11'S,12'S)-7-chloro-11',12'-dimethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-yl]oxyacetate
• PubChem CID: 162456114
• Molecular Formula: C36H45ClN2O7S
• Molecular Weight: 685.28 g/mol
• Exact Mass: 684.26
• IUPAC Name: ethyl 2-[(3'R,4S,6'R,7'S,8'Z,11'S,12'S)-7-chloro-11',12'-dimethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-yl]oxyacetate
• SMILES: CCOC(=O)CO[C@H]1/C=C\C[C@H](C)[C@H](C)S(=O)(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
• InChI: InChI=1S/C36H45ClN2O7S/c1-4-44-34(40)20-45-32-9-5-7-23(2)24(3)47(42,43)38-35(41)26-11-15-33-31(18-26)39(19-27-10-13-29(27)32)21-36(22-46-33)16-6-8-25-17-28(37)12-14-30(25)36/h5,9,11-12,14-15,17-18,23-24,27,29,32H,4,6-8,10,13,16,19-22H2,1-3H3,(H,38,41)/b9-5-/t23-,24-,27-,29+,32-,36-/m0/s1
• InChIKey: QYSRGDQFQCZWRT-RUWKIIRISA-N
• XLogP: 5.83
• TPSA: 111.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.28
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3'R,4S,6'R,7'S,8'Z,11'S,12'S)-7-chloro-11',12'-dimethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-yl]oxyacetate?

The IUPAC name of ethyl 2-[(3'R,4S,6'R,7'S,8'Z,11'S,12'S)-7-chloro-11',12'-dimethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-yl]oxyacetate (CID 162456114) is ethyl 2-[(3'R,4S,6'R,7'S,8'Z,11'S,12'S)-7-chloro-11',12'-dimethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-yl]oxyacetate.

What is the SMILES notation for ethyl 2-[(3'R,4S,6'R,7'S,8'Z,11'S,12'S)-7-chloro-11',12'-dimethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-yl]oxyacetate?

The canonical SMILES for ethyl 2-[(3'R,4S,6'R,7'S,8'Z,11'S,12'S)-7-chloro-11',12'-dimethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-yl]oxyacetate is CCOC(=O)CO[C@H]1/C=C\C[C@H](C)[C@H](C)S(=O)(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.

What is the InChIKey of ethyl 2-[(3'R,4S,6'R,7'S,8'Z,11'S,12'S)-7-chloro-11',12'-dimethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-yl]oxyacetate?

The InChIKey is QYSRGDQFQCZWRT-RUWKIIRISA-N. The full InChI is InChI=1S/C36H45ClN2O7S/c1-4-44-34(40)20-45-32-9-5-7-23(2)24(3)47(42,43)38-35(41)26-11-15-33-31(18-26)39(19-27-10-13-29(27)32)21-36(22-46-33)16-6-8-25-17-28(37)12-14-30(25)36/h5,9,11-12,14-15,17-18,23-24,27,29,32H,4,6-8,10,13,16,19-22H2,1-3H3,(H,38,41)/b9-5-/t23-,24-,27-,29+,32-,36-/m0/s1.

What are the key properties of ethyl 2-[(3'R,4S,6'R,7'S,8'Z,11'S,12'S)-7-chloro-11',12'-dimethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-yl]oxyacetate?

ethyl 2-[(3'R,4S,6'R,7'S,8'Z,11'S,12'S)-7-chloro-11',12'-dimethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-yl]oxyacetate has a molecular weight of 685.28 g/mol, XLogP of 5.83, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(3'R,4S,6'R,7'S,8'Z,11'S,12'S)-7-chloro-11',12'-dimethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-yl]oxyacetate is sourced from PubChem (CID 162456114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).