(3'R,4S,7'S,8'E,11'S,13'R)-7'-methoxy-13'-[2-(3-methoxy-1-methylpyrazol-4-yl)-2-oxoethyl]-7,11'-dimethyl-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

C40H50N4O6S — CID 159431748

About (3'R,4S,7'S,8'E,11'S,13'R)-7'-methoxy-13'-[2-(3-methoxy-1-methylpyrazol-4-yl)-2-oxoethyl]-7,11'-dimethyl-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,7'S,8'E,11'S,13'R)-7'-methoxy-13'-[2-(3-methoxy-1-methylpyrazol-4-yl)-2-oxoethyl]-7,11'-dimethyl-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 159431748) has the molecular formula C40H50N4O6S and a molecular weight of 714.93 g/mol. Its IUPAC name is (3'R,4S,7'S,8'E,11'S,13'R)-7'-methoxy-13'-[2-(3-methoxy-1-methylpyrazol-4-yl)-2-oxoethyl]-7,11'-dimethyl-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,7'S,8'E,11'S,13'R)-7'-methoxy-13'-[2-(3-methoxy-1-methylpyrazol-4-yl)-2-oxoethyl]-7,11'-dimethyl-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: 159431748
• Molecular Formula: C40H50N4O6S
• Molecular Weight: 714.93 g/mol
• Exact Mass: 714.35
• IUPAC Name: (3'R,4S,7'S,8'E,11'S,13'R)-7'-methoxy-13'-[2-(3-methoxy-1-methylpyrazol-4-yl)-2-oxoethyl]-7,11'-dimethyl-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: COc1nn(C)cc1C(=O)C[S@@]1(=O)=NC(=O)c2ccc3c(c2)N(C[C@@H]2CCC2[C@@H](OC)/C=C/C[C@H](C)C1)C[C@@]1(CCCc2cc(C)ccc21)CO3
• InChI: InChI=1S/C40H50N4O6S/c1-26-11-15-33-28(18-26)9-7-17-40(33)24-44-20-30-12-14-31(30)36(48-4)10-6-8-27(2)22-51(47,23-35(45)32-21-43(3)41-39(32)49-5)42-38(46)29-13-16-37(50-25-40)34(44)19-29/h6,10-11,13,15-16,18-19,21,27,30-31,36H,7-9,12,14,17,20,22-25H2,1-5H3/b10-6+/t27-,30-,31?,36-,40-,51+/m0/s1
• InChIKey: LRBLHMOSRMRZLL-DTBJMYDASA-N
• XLogP: 6.34
• TPSA: 112.32 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.93
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3'R,4S,7'S,8'E,11'S,13'R)-7'-methoxy-13'-[2-(3-methoxy-1-methylpyrazol-4-yl)-2-oxoethyl]-7,11'-dimethyl-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,7'S,8'E,11'S,13'R)-7'-methoxy-13'-[2-(3-methoxy-1-methylpyrazol-4-yl)-2-oxoethyl]-7,11'-dimethyl-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 159431748) is (3'R,4S,7'S,8'E,11'S,13'R)-7'-methoxy-13'-[2-(3-methoxy-1-methylpyrazol-4-yl)-2-oxoethyl]-7,11'-dimethyl-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,7'S,8'E,11'S,13'R)-7'-methoxy-13'-[2-(3-methoxy-1-methylpyrazol-4-yl)-2-oxoethyl]-7,11'-dimethyl-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,7'S,8'E,11'S,13'R)-7'-methoxy-13'-[2-(3-methoxy-1-methylpyrazol-4-yl)-2-oxoethyl]-7,11'-dimethyl-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 COc1nn(C)cc1C(=O)C[S@@]1(=O)=NC(=O)c2ccc3c(c2)N(C[C@@H]2CCC2[C@@H](OC)/C=C/C[C@H](C)C1)C[C@@]1(CCCc2cc(C)ccc21)CO3.

What is the InChIKey of (3'R,4S,7'S,8'E,11'S,13'R)-7'-methoxy-13'-[2-(3-methoxy-1-methylpyrazol-4-yl)-2-oxoethyl]-7,11'-dimethyl-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 LRBLHMOSRMRZLL-DTBJMYDASA-N. The full InChI is InChI=1S/C40H50N4O6S/c1-26-11-15-33-28(18-26)9-7-17-40(33)24-44-20-30-12-14-31(30)36(48-4)10-6-8-27(2)22-51(47,23-35(45)32-21-43(3)41-39(32)49-5)42-38(46)29-13-16-37(50-25-40)34(44)19-29/h6,10-11,13,15-16,18-19,21,27,30-31,36H,7-9,12,14,17,20,22-25H2,1-5H3/b10-6+/t27-,30-,31?,36-,40-,51+/m0/s1.

What are the key properties of (3'R,4S,7'S,8'E,11'S,13'R)-7'-methoxy-13'-[2-(3-methoxy-1-methylpyrazol-4-yl)-2-oxoethyl]-7,11'-dimethyl-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,7'S,8'E,11'S,13'R)-7'-methoxy-13'-[2-(3-methoxy-1-methylpyrazol-4-yl)-2-oxoethyl]-7,11'-dimethyl-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 714.93 g/mol, XLogP of 6.34, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3'R,4S,7'S,8'E,11'S,13'R)-7'-methoxy-13'-[2-(3-methoxy-1-methylpyrazol-4-yl)-2-oxoethyl]-7,11'-dimethyl-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 159431748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).