(8'E)-7-chloro-7'-(2-hydroxyethoxy)-11',12'-dimethyl-13',13'-dioxospiro[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

C34H43ClN2O6S — CID 158469848

About (8'E)-7-chloro-7'-(2-hydroxyethoxy)-11',12'-dimethyl-13',13'-dioxospiro[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

(8'E)-7-chloro-7'-(2-hydroxyethoxy)-11',12'-dimethyl-13',13'-dioxospiro[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 158469848) has the molecular formula C34H43ClN2O6S and a molecular weight of 643.25 g/mol. Its IUPAC name is (8'E)-7-chloro-7'-(2-hydroxyethoxy)-11',12'-dimethyl-13',13'-dioxospiro[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: (8'E)-7-chloro-7'-(2-hydroxyethoxy)-11',12'-dimethyl-13',13'-dioxospiro[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: 158469848
• Molecular Formula: C34H43ClN2O6S
• Molecular Weight: 643.25 g/mol
• Exact Mass: 642.25
• IUPAC Name: (8'E)-7-chloro-7'-(2-hydroxyethoxy)-11',12'-dimethyl-13',13'-dioxospiro[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: CC1C/C=C/C(OCCO)C2CCC2CN2CC3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS(=O)(=O)C1C
• InChI: InChI=1S/C34H43ClN2O6S/c1-22-5-3-7-31(42-16-15-38)28-11-8-26(28)19-37-20-34(14-4-6-24-17-27(35)10-12-29(24)34)21-43-32-13-9-25(18-30(32)37)33(39)36-44(40,41)23(22)2/h3,7,9-10,12-13,17-18,22-23,26,28,31,38H,4-6,8,11,14-16,19-21H2,1-2H3,(H,36,39)/b7-3+
• InChIKey: QKSVTSJOUGAYHK-XVNBXDOJSA-N
• XLogP: 5.26
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.25
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
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 (8'E)-7-chloro-7'-(2-hydroxyethoxy)-11',12'-dimethyl-13',13'-dioxospiro[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 (8'E)-7-chloro-7'-(2-hydroxyethoxy)-11',12'-dimethyl-13',13'-dioxospiro[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 158469848) is (8'E)-7-chloro-7'-(2-hydroxyethoxy)-11',12'-dimethyl-13',13'-dioxospiro[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 (8'E)-7-chloro-7'-(2-hydroxyethoxy)-11',12'-dimethyl-13',13'-dioxospiro[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 (8'E)-7-chloro-7'-(2-hydroxyethoxy)-11',12'-dimethyl-13',13'-dioxospiro[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 CC1C/C=C/C(OCCO)C2CCC2CN2CC3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS(=O)(=O)C1C.

What is the InChIKey of (8'E)-7-chloro-7'-(2-hydroxyethoxy)-11',12'-dimethyl-13',13'-dioxospiro[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 QKSVTSJOUGAYHK-XVNBXDOJSA-N. The full InChI is InChI=1S/C34H43ClN2O6S/c1-22-5-3-7-31(42-16-15-38)28-11-8-26(28)19-37-20-34(14-4-6-24-17-27(35)10-12-29(24)34)21-43-32-13-9-25(18-30(32)37)33(39)36-44(40,41)23(22)2/h3,7,9-10,12-13,17-18,22-23,26,28,31,38H,4-6,8,11,14-16,19-21H2,1-2H3,(H,36,39)/b7-3+.

What are the key properties of (8'E)-7-chloro-7'-(2-hydroxyethoxy)-11',12'-dimethyl-13',13'-dioxospiro[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?

(8'E)-7-chloro-7'-(2-hydroxyethoxy)-11',12'-dimethyl-13',13'-dioxospiro[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 643.25 g/mol, XLogP of 5.26, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (8'E)-7-chloro-7'-(2-hydroxyethoxy)-11',12'-dimethyl-13',13'-dioxospiro[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 158469848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).