[(3'R,4S,6'R,7'S,8'E,11'R,12'S)-7-chloro-11'-cyclopropyl-12'-methyl-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] acetate

C36H43ClN2O6S — CID 161409256

About [(3'R,4S,6'R,7'S,8'E,11'R,12'S)-7-chloro-11'-cyclopropyl-12'-methyl-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] acetate

[(3'R,4S,6'R,7'S,8'E,11'R,12'S)-7-chloro-11'-cyclopropyl-12'-methyl-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] acetate (PubChem CID 161409256) has the molecular formula C36H43ClN2O6S and a molecular weight of 667.27 g/mol. Its IUPAC name is [(3'R,4S,6'R,7'S,8'E,11'R,12'S)-7-chloro-11'-cyclopropyl-12'-methyl-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] acetate.

Molecular Properties

• Compound Name: [(3'R,4S,6'R,7'S,8'E,11'R,12'S)-7-chloro-11'-cyclopropyl-12'-methyl-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] acetate
• PubChem CID: 161409256
• Molecular Formula: C36H43ClN2O6S
• Molecular Weight: 667.27 g/mol
• Exact Mass: 666.25
• IUPAC Name: [(3'R,4S,6'R,7'S,8'E,11'R,12'S)-7-chloro-11'-cyclopropyl-12'-methyl-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] acetate
• SMILES: CC(=O)O[C@H]1/C=C/C[C@H](C2CC2)[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/C36H43ClN2O6S/c1-22-29(24-8-9-24)6-3-7-33(45-23(2)40)30-13-10-27(30)19-39-20-36(16-4-5-25-17-28(37)12-14-31(25)36)21-44-34-15-11-26(18-32(34)39)35(41)38-46(22,42)43/h3,7,11-12,14-15,17-18,22,24,27,29-30,33H,4-6,8-10,13,16,19-21H2,1-2H3,(H,38,41)/b7-3+/t22-,27-,29-,30+,33-,36-/m0/s1
• InChIKey: PUPWQMRMMFPQKF-BXKPRBLNSA-N
• XLogP: 6.21
• TPSA: 102.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.27
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3'R,4S,6'R,7'S,8'E,11'R,12'S)-7-chloro-11'-cyclopropyl-12'-methyl-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] acetate?

The IUPAC name of [(3'R,4S,6'R,7'S,8'E,11'R,12'S)-7-chloro-11'-cyclopropyl-12'-methyl-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] acetate (CID 161409256) is [(3'R,4S,6'R,7'S,8'E,11'R,12'S)-7-chloro-11'-cyclopropyl-12'-methyl-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] acetate.

What is the SMILES notation for [(3'R,4S,6'R,7'S,8'E,11'R,12'S)-7-chloro-11'-cyclopropyl-12'-methyl-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] acetate?

The canonical SMILES for [(3'R,4S,6'R,7'S,8'E,11'R,12'S)-7-chloro-11'-cyclopropyl-12'-methyl-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] acetate is CC(=O)O[C@H]1/C=C/C[C@H](C2CC2)[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 [(3'R,4S,6'R,7'S,8'E,11'R,12'S)-7-chloro-11'-cyclopropyl-12'-methyl-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] acetate?

The InChIKey is PUPWQMRMMFPQKF-BXKPRBLNSA-N. The full InChI is InChI=1S/C36H43ClN2O6S/c1-22-29(24-8-9-24)6-3-7-33(45-23(2)40)30-13-10-27(30)19-39-20-36(16-4-5-25-17-28(37)12-14-31(25)36)21-44-34-15-11-26(18-32(34)39)35(41)38-46(22,42)43/h3,7,11-12,14-15,17-18,22,24,27,29-30,33H,4-6,8-10,13,16,19-21H2,1-2H3,(H,38,41)/b7-3+/t22-,27-,29-,30+,33-,36-/m0/s1.

What are the key properties of [(3'R,4S,6'R,7'S,8'E,11'R,12'S)-7-chloro-11'-cyclopropyl-12'-methyl-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] acetate?

[(3'R,4S,6'R,7'S,8'E,11'R,12'S)-7-chloro-11'-cyclopropyl-12'-methyl-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] acetate has a molecular weight of 667.27 g/mol, XLogP of 6.21, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3'R,4S,6'R,7'S,8'E,11'R,12'S)-7-chloro-11'-cyclopropyl-12'-methyl-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] acetate is sourced from PubChem (CID 161409256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).