(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-ethyl-13'-methylidene-13'-oxo-7'-(pyridin-2-ylmethoxy)spiro[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]-15'-one

C39H46ClN3O4S — CID 161491455

About (3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-ethyl-13'-methylidene-13'-oxo-7'-(pyridin-2-ylmethoxy)spiro[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]-15'-one

(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-ethyl-13'-methylidene-13'-oxo-7'-(pyridin-2-ylmethoxy)spiro[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]-15'-one (PubChem CID 161491455) has the molecular formula C39H46ClN3O4S and a molecular weight of 688.33 g/mol. Its IUPAC name is (3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-ethyl-13'-methylidene-13'-oxo-7'-(pyridin-2-ylmethoxy)spiro[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]-15'-one.

Molecular Properties

• Compound Name: (3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-ethyl-13'-methylidene-13'-oxo-7'-(pyridin-2-ylmethoxy)spiro[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]-15'-one
• PubChem CID: 161491455
• Molecular Formula: C39H46ClN3O4S
• Molecular Weight: 688.33 g/mol
• Exact Mass: 687.29
• IUPAC Name: (3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-ethyl-13'-methylidene-13'-oxo-7'-(pyridin-2-ylmethoxy)spiro[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]-15'-one
• SMILES: C=S1(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@H](OCc2ccccn2)/C=C/CC[C@H]1CC)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
• InChI: InChI=1S/C39H46ClN3O4S/c1-3-32-11-4-5-12-36(46-24-31-10-6-7-20-41-31)33-16-13-29(33)23-43-25-39(19-8-9-27-21-30(40)15-17-34(27)39)26-47-37-18-14-28(22-35(37)43)38(44)42-48(32,2)45/h5-7,10,12,14-15,17-18,20-22,29,32-33,36H,2-4,8-9,11,13,16,19,23-26H2,1H3,(H,42,44,45)/b12-5+/t29-,32+,33+,36-,39-,48?/m0/s1
• InChIKey: PKEWOGKHRCYGFU-CZSPPOJHSA-N
• XLogP: 7.31
• TPSA: 80.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.33
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-ethyl-13'-methylidene-13'-oxo-7'-(pyridin-2-ylmethoxy)spiro[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]-15'-one?

The IUPAC name of (3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-ethyl-13'-methylidene-13'-oxo-7'-(pyridin-2-ylmethoxy)spiro[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]-15'-one (CID 161491455) is (3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-ethyl-13'-methylidene-13'-oxo-7'-(pyridin-2-ylmethoxy)spiro[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]-15'-one.

What is the SMILES notation for (3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-ethyl-13'-methylidene-13'-oxo-7'-(pyridin-2-ylmethoxy)spiro[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]-15'-one?

The canonical SMILES for (3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-ethyl-13'-methylidene-13'-oxo-7'-(pyridin-2-ylmethoxy)spiro[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]-15'-one is C=S1(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@H](OCc2ccccn2)/C=C/CC[C@H]1CC)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.

What is the InChIKey of (3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-ethyl-13'-methylidene-13'-oxo-7'-(pyridin-2-ylmethoxy)spiro[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]-15'-one?

The InChIKey is PKEWOGKHRCYGFU-CZSPPOJHSA-N. The full InChI is InChI=1S/C39H46ClN3O4S/c1-3-32-11-4-5-12-36(46-24-31-10-6-7-20-41-31)33-16-13-29(33)23-43-25-39(19-8-9-27-21-30(40)15-17-34(27)39)26-47-37-18-14-28(22-35(37)43)38(44)42-48(32,2)45/h5-7,10,12,14-15,17-18,20-22,29,32-33,36H,2-4,8-9,11,13,16,19,23-26H2,1H3,(H,42,44,45)/b12-5+/t29-,32+,33+,36-,39-,48?/m0/s1.

What are the key properties of (3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-ethyl-13'-methylidene-13'-oxo-7'-(pyridin-2-ylmethoxy)spiro[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]-15'-one?

(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-ethyl-13'-methylidene-13'-oxo-7'-(pyridin-2-ylmethoxy)spiro[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]-15'-one has a molecular weight of 688.33 g/mol, XLogP of 7.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-ethyl-13'-methylidene-13'-oxo-7'-(pyridin-2-ylmethoxy)spiro[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]-15'-one is sourced from PubChem (CID 161491455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).