(3'R,4S,6'R,7'S,8'E,13'R)-13'-[4-(2,5-dimethylpyrazol-3-yl)-2-oxobutyl]-7'-methoxy-7-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one

C41H52N4O5S — CID 158651082

About (3'R,4S,6'R,7'S,8'E,13'R)-13'-[4-(2,5-dimethylpyrazol-3-yl)-2-oxobutyl]-7'-methoxy-7-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one

(3'R,4S,6'R,7'S,8'E,13'R)-13'-[4-(2,5-dimethylpyrazol-3-yl)-2-oxobutyl]-7'-methoxy-7-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one (PubChem CID 158651082) has the molecular formula C41H52N4O5S and a molecular weight of 712.96 g/mol. Its IUPAC name is (3'R,4S,6'R,7'S,8'E,13'R)-13'-[4-(2,5-dimethylpyrazol-3-yl)-2-oxobutyl]-7'-methoxy-7-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one.

Molecular Properties

• Compound Name: (3'R,4S,6'R,7'S,8'E,13'R)-13'-[4-(2,5-dimethylpyrazol-3-yl)-2-oxobutyl]-7'-methoxy-7-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one
• PubChem CID: 158651082
• Molecular Formula: C41H52N4O5S
• Molecular Weight: 712.96 g/mol
• Exact Mass: 712.37
• IUPAC Name: (3'R,4S,6'R,7'S,8'E,13'R)-13'-[4-(2,5-dimethylpyrazol-3-yl)-2-oxobutyl]-7'-methoxy-7-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one
• SMILES: CO[C@H]1/C=C/CCC[S@@](=O)(CC(=O)CCc2cc(C)nn2C)=NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(C)ccc21)CO3
• InChI: InChI=1S/C41H52N4O5S/c1-28-11-17-36-30(21-28)9-8-19-41(36)26-45-24-32-12-16-35(32)38(49-4)10-6-5-7-20-51(48,25-34(46)15-14-33-22-29(2)42-44(33)3)43-40(47)31-13-18-39(50-27-41)37(45)23-31/h6,10-11,13,17-18,21-23,32,35,38H,5,7-9,12,14-16,19-20,24-27H2,1-4H3/b10-6+/t32-,35+,38-,41-,51+/m0/s1
• InChIKey: GBUCWNWBLPEBTQ-QLHLXKMASA-N
• XLogP: 6.71
• TPSA: 103.09 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.96
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3'R,4S,6'R,7'S,8'E,13'R)-13'-[4-(2,5-dimethylpyrazol-3-yl)-2-oxobutyl]-7'-methoxy-7-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one?

The IUPAC name of (3'R,4S,6'R,7'S,8'E,13'R)-13'-[4-(2,5-dimethylpyrazol-3-yl)-2-oxobutyl]-7'-methoxy-7-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one (CID 158651082) is (3'R,4S,6'R,7'S,8'E,13'R)-13'-[4-(2,5-dimethylpyrazol-3-yl)-2-oxobutyl]-7'-methoxy-7-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one.

What is the SMILES notation for (3'R,4S,6'R,7'S,8'E,13'R)-13'-[4-(2,5-dimethylpyrazol-3-yl)-2-oxobutyl]-7'-methoxy-7-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one?

The canonical SMILES for (3'R,4S,6'R,7'S,8'E,13'R)-13'-[4-(2,5-dimethylpyrazol-3-yl)-2-oxobutyl]-7'-methoxy-7-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one is CO[C@H]1/C=C/CCC[S@@](=O)(CC(=O)CCc2cc(C)nn2C)=NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(C)ccc21)CO3.

What is the InChIKey of (3'R,4S,6'R,7'S,8'E,13'R)-13'-[4-(2,5-dimethylpyrazol-3-yl)-2-oxobutyl]-7'-methoxy-7-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one?

The InChIKey is GBUCWNWBLPEBTQ-QLHLXKMASA-N. The full InChI is InChI=1S/C41H52N4O5S/c1-28-11-17-36-30(21-28)9-8-19-41(36)26-45-24-32-12-16-35(32)38(49-4)10-6-5-7-20-51(48,25-34(46)15-14-33-22-29(2)42-44(33)3)43-40(47)31-13-18-39(50-27-41)37(45)23-31/h6,10-11,13,17-18,21-23,32,35,38H,5,7-9,12,14-16,19-20,24-27H2,1-4H3/b10-6+/t32-,35+,38-,41-,51+/m0/s1.

What are the key properties of (3'R,4S,6'R,7'S,8'E,13'R)-13'-[4-(2,5-dimethylpyrazol-3-yl)-2-oxobutyl]-7'-methoxy-7-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one?

(3'R,4S,6'R,7'S,8'E,13'R)-13'-[4-(2,5-dimethylpyrazol-3-yl)-2-oxobutyl]-7'-methoxy-7-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one has a molecular weight of 712.96 g/mol, XLogP of 6.71, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3'R,4S,6'R,7'S,8'E,13'R)-13'-[4-(2,5-dimethylpyrazol-3-yl)-2-oxobutyl]-7'-methoxy-7-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one is sourced from PubChem (CID 158651082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).