(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13'-methylidene-13'-oxo-7'-(2-piperidin-1-ylethyl)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

C41H56ClN3O4S — CID 158320380

About (3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13'-methylidene-13'-oxo-7'-(2-piperidin-1-ylethyl)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'R,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13'-methylidene-13'-oxo-7'-(2-piperidin-1-ylethyl)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 158320380) has the molecular formula C41H56ClN3O4S and a molecular weight of 722.44 g/mol. Its IUPAC name is (3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13'-methylidene-13'-oxo-7'-(2-piperidin-1-ylethyl)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'R,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13'-methylidene-13'-oxo-7'-(2-piperidin-1-ylethyl)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: 158320380
• Molecular Formula: C41H56ClN3O4S
• Molecular Weight: 722.44 g/mol
• Exact Mass: 721.37
• IUPAC Name: (3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13'-methylidene-13'-oxo-7'-(2-piperidin-1-ylethyl)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@](CCN2CCCCC2)(OC)/C=C/C[C@H](C)[C@H]1C)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
• InChI: InChI=1S/C41H56ClN3O4S/c1-29-10-8-19-41(48-3,20-23-44-21-6-5-7-22-44)36-15-12-33(36)26-45-27-40(18-9-11-31-24-34(42)14-16-35(31)40)28-49-38-17-13-32(25-37(38)45)39(46)43-50(4,47)30(29)2/h8,13-14,16-17,19,24-25,29-30,33,36H,4-7,9-12,15,18,20-23,26-28H2,1-3H3,(H,43,46,47)/b19-8+/t29-,30+,33-,36+,40-,41-,50?/m0/s1
• InChIKey: VWBVFMBRPDVNPQ-CSOIVOFXSA-N
• XLogP: 7.45
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.44
LogP ≤ 5	7.45
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'R,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13'-methylidene-13'-oxo-7'-(2-piperidin-1-ylethyl)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'R,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13'-methylidene-13'-oxo-7'-(2-piperidin-1-ylethyl)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 158320380) is (3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13'-methylidene-13'-oxo-7'-(2-piperidin-1-ylethyl)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'R,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13'-methylidene-13'-oxo-7'-(2-piperidin-1-ylethyl)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'R,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13'-methylidene-13'-oxo-7'-(2-piperidin-1-ylethyl)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@](CCN2CCCCC2)(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'R,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13'-methylidene-13'-oxo-7'-(2-piperidin-1-ylethyl)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 VWBVFMBRPDVNPQ-CSOIVOFXSA-N. The full InChI is InChI=1S/C41H56ClN3O4S/c1-29-10-8-19-41(48-3,20-23-44-21-6-5-7-22-44)36-15-12-33(36)26-45-27-40(18-9-11-31-24-34(42)14-16-35(31)40)28-49-38-17-13-32(25-37(38)45)39(46)43-50(4,47)30(29)2/h8,13-14,16-17,19,24-25,29-30,33,36H,4-7,9-12,15,18,20-23,26-28H2,1-3H3,(H,43,46,47)/b19-8+/t29-,30+,33-,36+,40-,41-,50?/m0/s1.

What are the key properties of (3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13'-methylidene-13'-oxo-7'-(2-piperidin-1-ylethyl)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'R,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13'-methylidene-13'-oxo-7'-(2-piperidin-1-ylethyl)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 722.44 g/mol, XLogP of 7.45, 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'R,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13'-methylidene-13'-oxo-7'-(2-piperidin-1-ylethyl)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 158320380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).