(3'R,4S,6'R,7'S,8'E,11'S,13'R)-7-chloro-13'-[2-(1-ethylpyrazol-4-yl)-2-oxoethyl]-7'-methoxy-11'-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

C39H47ClN4O5S — CID 158944985

About (3'R,4S,6'R,7'S,8'E,11'S,13'R)-7-chloro-13'-[2-(1-ethylpyrazol-4-yl)-2-oxoethyl]-7'-methoxy-11'-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,11'S,13'R)-7-chloro-13'-[2-(1-ethylpyrazol-4-yl)-2-oxoethyl]-7'-methoxy-11'-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 158944985) has the molecular formula C39H47ClN4O5S and a molecular weight of 719.35 g/mol. Its IUPAC name is (3'R,4S,6'R,7'S,8'E,11'S,13'R)-7-chloro-13'-[2-(1-ethylpyrazol-4-yl)-2-oxoethyl]-7'-methoxy-11'-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,11'S,13'R)-7-chloro-13'-[2-(1-ethylpyrazol-4-yl)-2-oxoethyl]-7'-methoxy-11'-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: 158944985
• Molecular Formula: C39H47ClN4O5S
• Molecular Weight: 719.35 g/mol
• Exact Mass: 718.30
• IUPAC Name: (3'R,4S,6'R,7'S,8'E,11'S,13'R)-7-chloro-13'-[2-(1-ethylpyrazol-4-yl)-2-oxoethyl]-7'-methoxy-11'-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: CCn1cc(C(=O)C[S@@]2(=O)=NC(=O)c3ccc4c(c3)N(C[C@@H]3CC[C@H]3[C@@H](OC)/C=C/C[C@H](C)C2)C[C@@]2(CCCc3cc(Cl)ccc32)CO4)cn1
• InChI: InChI=1S/C39H47ClN4O5S/c1-4-44-21-30(19-41-44)35(45)23-50(47)22-26(2)7-5-9-36(48-3)32-13-10-29(32)20-43-24-39(16-6-8-27-17-31(40)12-14-33(27)39)25-49-37-15-11-28(18-34(37)43)38(46)42-50/h5,9,11-12,14-15,17-19,21,26,29,32,36H,4,6-8,10,13,16,20,22-25H2,1-3H3/b9-5+/t26-,29-,32+,36-,39-,50+/m0/s1
• InChIKey: JKSCHIVRAKBMSK-SHQJFLBASA-N
• XLogP: 7.16
• TPSA: 103.09 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.35
LogP ≤ 5	7.16
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,11'S,13'R)-7-chloro-13'-[2-(1-ethylpyrazol-4-yl)-2-oxoethyl]-7'-methoxy-11'-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,11'S,13'R)-7-chloro-13'-[2-(1-ethylpyrazol-4-yl)-2-oxoethyl]-7'-methoxy-11'-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 158944985) is (3'R,4S,6'R,7'S,8'E,11'S,13'R)-7-chloro-13'-[2-(1-ethylpyrazol-4-yl)-2-oxoethyl]-7'-methoxy-11'-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,11'S,13'R)-7-chloro-13'-[2-(1-ethylpyrazol-4-yl)-2-oxoethyl]-7'-methoxy-11'-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,11'S,13'R)-7-chloro-13'-[2-(1-ethylpyrazol-4-yl)-2-oxoethyl]-7'-methoxy-11'-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 CCn1cc(C(=O)C[S@@]2(=O)=NC(=O)c3ccc4c(c3)N(C[C@@H]3CC[C@H]3[C@@H](OC)/C=C/C[C@H](C)C2)C[C@@]2(CCCc3cc(Cl)ccc32)CO4)cn1.

What is the InChIKey of (3'R,4S,6'R,7'S,8'E,11'S,13'R)-7-chloro-13'-[2-(1-ethylpyrazol-4-yl)-2-oxoethyl]-7'-methoxy-11'-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 JKSCHIVRAKBMSK-SHQJFLBASA-N. The full InChI is InChI=1S/C39H47ClN4O5S/c1-4-44-21-30(19-41-44)35(45)23-50(47)22-26(2)7-5-9-36(48-3)32-13-10-29(32)20-43-24-39(16-6-8-27-17-31(40)12-14-33(27)39)25-49-37-15-11-28(18-34(37)43)38(46)42-50/h5,9,11-12,14-15,17-19,21,26,29,32,36H,4,6-8,10,13,16,20,22-25H2,1-3H3/b9-5+/t26-,29-,32+,36-,39-,50+/m0/s1.

What are the key properties of (3'R,4S,6'R,7'S,8'E,11'S,13'R)-7-chloro-13'-[2-(1-ethylpyrazol-4-yl)-2-oxoethyl]-7'-methoxy-11'-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,11'S,13'R)-7-chloro-13'-[2-(1-ethylpyrazol-4-yl)-2-oxoethyl]-7'-methoxy-11'-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 719.35 g/mol, XLogP of 7.16, 5 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,11'S,13'R)-7-chloro-13'-[2-(1-ethylpyrazol-4-yl)-2-oxoethyl]-7'-methoxy-11'-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 158944985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).