(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-[[4-(1,4-dioxepan-6-yl)piperazin-1-yl]methyl]-7'-methoxy-11',12'-dimethyl-13'-methylidene-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

C44H61ClN4O6S — CID 158431319

About (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-[[4-(1,4-dioxepan-6-yl)piperazin-1-yl]methyl]-7'-methoxy-11',12'-dimethyl-13'-methylidene-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-7'-[[4-(1,4-dioxepan-6-yl)piperazin-1-yl]methyl]-7'-methoxy-11',12'-dimethyl-13'-methylidene-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 158431319) has the molecular formula C44H61ClN4O6S and a molecular weight of 809.51 g/mol. Its IUPAC name is (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-[[4-(1,4-dioxepan-6-yl)piperazin-1-yl]methyl]-7'-methoxy-11',12'-dimethyl-13'-methylidene-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-7'-[[4-(1,4-dioxepan-6-yl)piperazin-1-yl]methyl]-7'-methoxy-11',12'-dimethyl-13'-methylidene-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: 158431319
• Molecular Formula: C44H61ClN4O6S
• Molecular Weight: 809.51 g/mol
• Exact Mass: 808.40
• IUPAC Name: (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-[[4-(1,4-dioxepan-6-yl)piperazin-1-yl]methyl]-7'-methoxy-11',12'-dimethyl-13'-methylidene-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@@](CN2CCN(C4COCCOC4)CC2)(OC)/C=C/C[C@H](C)[C@H]1C)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
• InChI: InChI=1S/C44H61ClN4O6S/c1-31-7-5-16-44(52-3,29-47-17-19-48(20-18-47)37-26-53-21-22-54-27-37)39-12-9-35(39)25-49-28-43(15-6-8-33-23-36(45)11-13-38(33)43)30-55-41-14-10-34(24-40(41)49)42(50)46-56(4,51)32(31)2/h5,10-11,13-14,16,23-24,31-32,35,37,39H,4,6-9,12,15,17-22,25-30H2,1-3H3,(H,46,50,51)/b16-5+/t31-,32+,35-,39+,43-,44+,56?/m0/s1
• InChIKey: ZLUSXQCJSMEHMY-KODLKZGGSA-N
• XLogP: 5.60
• TPSA: 92.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.51
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-7'-[[4-(1,4-dioxepan-6-yl)piperazin-1-yl]methyl]-7'-methoxy-11',12'-dimethyl-13'-methylidene-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-7'-[[4-(1,4-dioxepan-6-yl)piperazin-1-yl]methyl]-7'-methoxy-11',12'-dimethyl-13'-methylidene-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 158431319) is (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-[[4-(1,4-dioxepan-6-yl)piperazin-1-yl]methyl]-7'-methoxy-11',12'-dimethyl-13'-methylidene-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-7'-[[4-(1,4-dioxepan-6-yl)piperazin-1-yl]methyl]-7'-methoxy-11',12'-dimethyl-13'-methylidene-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-7'-[[4-(1,4-dioxepan-6-yl)piperazin-1-yl]methyl]-7'-methoxy-11',12'-dimethyl-13'-methylidene-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@@](CN2CCN(C4COCCOC4)CC2)(OC)/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-7'-[[4-(1,4-dioxepan-6-yl)piperazin-1-yl]methyl]-7'-methoxy-11',12'-dimethyl-13'-methylidene-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 ZLUSXQCJSMEHMY-KODLKZGGSA-N. The full InChI is InChI=1S/C44H61ClN4O6S/c1-31-7-5-16-44(52-3,29-47-17-19-48(20-18-47)37-26-53-21-22-54-27-37)39-12-9-35(39)25-49-28-43(15-6-8-33-23-36(45)11-13-38(33)43)30-55-41-14-10-34(24-40(41)49)42(50)46-56(4,51)32(31)2/h5,10-11,13-14,16,23-24,31-32,35,37,39H,4,6-9,12,15,17-22,25-30H2,1-3H3,(H,46,50,51)/b16-5+/t31-,32+,35-,39+,43-,44+,56?/m0/s1.

What are the key properties of (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-[[4-(1,4-dioxepan-6-yl)piperazin-1-yl]methyl]-7'-methoxy-11',12'-dimethyl-13'-methylidene-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-7'-[[4-(1,4-dioxepan-6-yl)piperazin-1-yl]methyl]-7'-methoxy-11',12'-dimethyl-13'-methylidene-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 809.51 g/mol, XLogP of 5.60, 4 rotatable bonds, 1 hydrogen bond donors, and 9 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-7'-[[4-(1,4-dioxepan-6-yl)piperazin-1-yl]methyl]-7'-methoxy-11',12'-dimethyl-13'-methylidene-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 158431319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).