(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-ethoxy-11',12'-dimethyl-13'-methylidene-7'-(1-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)-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

C43H58ClN3O5S — CID 158047199

About (3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-ethoxy-11',12'-dimethyl-13'-methylidene-7'-(1-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)-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'R,8'E,11'S,12'R)-7-chloro-7'-ethoxy-11',12'-dimethyl-13'-methylidene-7'-(1-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)-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 158047199) has the molecular formula C43H58ClN3O5S and a molecular weight of 764.47 g/mol. Its IUPAC name is (3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-ethoxy-11',12'-dimethyl-13'-methylidene-7'-(1-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)-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'R,8'E,11'S,12'R)-7-chloro-7'-ethoxy-11',12'-dimethyl-13'-methylidene-7'-(1-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)-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: 158047199
• Molecular Formula: C43H58ClN3O5S
• Molecular Weight: 764.47 g/mol
• Exact Mass: 763.38
• IUPAC Name: (3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-ethoxy-11',12'-dimethyl-13'-methylidene-7'-(1-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)-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@](CN2CCC4(CCO4)CC2)(OCC)/C=C/C[C@H](C)[C@H]1C)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
• InChI: InChI=1S/C43H58ClN3O5S/c1-5-51-43(28-46-21-18-42(19-22-46)20-23-52-42)17-6-8-30(2)31(3)53(4,49)45-40(48)33-11-15-39-38(25-33)47(26-34-10-13-37(34)43)27-41(29-50-39)16-7-9-32-24-35(44)12-14-36(32)41/h6,11-12,14-15,17,24-25,30-31,34,37H,4-5,7-10,13,16,18-23,26-29H2,1-3H3,(H,45,48,49)/b17-6+/t30-,31+,34-,37+,41-,43-,53?/m0/s1
• InChIKey: HNBKFRHKTFTCKS-RKADPFJRSA-N
• XLogP: 7.22
• TPSA: 80.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.47
LogP ≤ 5	7.22
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'R,8'E,11'S,12'R)-7-chloro-7'-ethoxy-11',12'-dimethyl-13'-methylidene-7'-(1-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)-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'R,8'E,11'S,12'R)-7-chloro-7'-ethoxy-11',12'-dimethyl-13'-methylidene-7'-(1-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)-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 158047199) is (3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-ethoxy-11',12'-dimethyl-13'-methylidene-7'-(1-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)-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'R,8'E,11'S,12'R)-7-chloro-7'-ethoxy-11',12'-dimethyl-13'-methylidene-7'-(1-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)-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'R,8'E,11'S,12'R)-7-chloro-7'-ethoxy-11',12'-dimethyl-13'-methylidene-7'-(1-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)-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@](CN2CCC4(CCO4)CC2)(OCC)/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'-ethoxy-11',12'-dimethyl-13'-methylidene-7'-(1-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)-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 HNBKFRHKTFTCKS-RKADPFJRSA-N. The full InChI is InChI=1S/C43H58ClN3O5S/c1-5-51-43(28-46-21-18-42(19-22-46)20-23-52-42)17-6-8-30(2)31(3)53(4,49)45-40(48)33-11-15-39-38(25-33)47(26-34-10-13-37(34)43)27-41(29-50-39)16-7-9-32-24-35(44)12-14-36(32)41/h6,11-12,14-15,17,24-25,30-31,34,37H,4-5,7-10,13,16,18-23,26-29H2,1-3H3,(H,45,48,49)/b17-6+/t30-,31+,34-,37+,41-,43-,53?/m0/s1.

What are the key properties of (3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-ethoxy-11',12'-dimethyl-13'-methylidene-7'-(1-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)-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'R,8'E,11'S,12'R)-7-chloro-7'-ethoxy-11',12'-dimethyl-13'-methylidene-7'-(1-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)-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 764.47 g/mol, XLogP of 7.22, 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'R,8'E,11'S,12'R)-7-chloro-7'-ethoxy-11',12'-dimethyl-13'-methylidene-7'-(1-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)-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 158047199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).