(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-11',12'-dimethyl-13'-methylidene-7'-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethoxy]-13'-oxospiro[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

C40H52ClN3O5S — CID 158640061

About (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-11',12'-dimethyl-13'-methylidene-7'-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethoxy]-13'-oxospiro[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,11'S,12'R)-7-chloro-11',12'-dimethyl-13'-methylidene-7'-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethoxy]-13'-oxospiro[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 158640061) has the molecular formula C40H52ClN3O5S and a molecular weight of 722.39 g/mol. Its IUPAC name is (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-11',12'-dimethyl-13'-methylidene-7'-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethoxy]-13'-oxospiro[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,11'S,12'R)-7-chloro-11',12'-dimethyl-13'-methylidene-7'-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethoxy]-13'-oxospiro[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: 158640061
• Molecular Formula: C40H52ClN3O5S
• Molecular Weight: 722.39 g/mol
• Exact Mass: 721.33
• IUPAC Name: (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-11',12'-dimethyl-13'-methylidene-7'-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethoxy]-13'-oxospiro[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](OCCN2CC4(COC4)C2)/C=C/C[C@H](C)[C@H]1C)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
• InChI: InChI=1S/C40H52ClN3O5S/c1-27-6-4-8-36(48-17-16-43-21-39(22-43)24-47-25-39)33-12-9-31(33)20-44-23-40(15-5-7-29-18-32(41)11-13-34(29)40)26-49-37-14-10-30(19-35(37)44)38(45)42-50(3,46)28(27)2/h4,8,10-11,13-14,18-19,27-28,31,33,36H,3,5-7,9,12,15-17,20-26H2,1-2H3,(H,42,45,46)/b8-4+/t27-,28+,31-,33+,36-,40-,50?/m0/s1
• InChIKey: SJKVNWMXWXAAHR-XNMRCLIHSA-N
• XLogP: 5.90
• TPSA: 80.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.39
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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,11'S,12'R)-7-chloro-11',12'-dimethyl-13'-methylidene-7'-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethoxy]-13'-oxospiro[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,11'S,12'R)-7-chloro-11',12'-dimethyl-13'-methylidene-7'-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethoxy]-13'-oxospiro[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 158640061) is (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-11',12'-dimethyl-13'-methylidene-7'-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethoxy]-13'-oxospiro[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,11'S,12'R)-7-chloro-11',12'-dimethyl-13'-methylidene-7'-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethoxy]-13'-oxospiro[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,11'S,12'R)-7-chloro-11',12'-dimethyl-13'-methylidene-7'-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethoxy]-13'-oxospiro[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](OCCN2CC4(COC4)C2)/C=C/C[C@H](C)[C@H]1C)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.

What is the InChIKey of (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-11',12'-dimethyl-13'-methylidene-7'-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethoxy]-13'-oxospiro[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 SJKVNWMXWXAAHR-XNMRCLIHSA-N. The full InChI is InChI=1S/C40H52ClN3O5S/c1-27-6-4-8-36(48-17-16-43-21-39(22-43)24-47-25-39)33-12-9-31(33)20-44-23-40(15-5-7-29-18-32(41)11-13-34(29)40)26-49-37-14-10-30(19-35(37)44)38(45)42-50(3,46)28(27)2/h4,8,10-11,13-14,18-19,27-28,31,33,36H,3,5-7,9,12,15-17,20-26H2,1-2H3,(H,42,45,46)/b8-4+/t27-,28+,31-,33+,36-,40-,50?/m0/s1.

What are the key properties of (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-11',12'-dimethyl-13'-methylidene-7'-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethoxy]-13'-oxospiro[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,11'S,12'R)-7-chloro-11',12'-dimethyl-13'-methylidene-7'-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethoxy]-13'-oxospiro[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 722.39 g/mol, XLogP of 5.90, 4 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'S,12'R)-7-chloro-11',12'-dimethyl-13'-methylidene-7'-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethoxy]-13'-oxospiro[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 158640061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).