(3'R,4S,6'R,7'S,8'E,13'R)-7-chloro-7'-methoxy-13'-[4-(4-methyl-1,3-thiazol-5-yl)-2-oxobutyl]-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

C39H46ClN3O5S2 — CID 161343393

About (3'R,4S,6'R,7'S,8'E,13'R)-7-chloro-7'-methoxy-13'-[4-(4-methyl-1,3-thiazol-5-yl)-2-oxobutyl]-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)-7-chloro-7'-methoxy-13'-[4-(4-methyl-1,3-thiazol-5-yl)-2-oxobutyl]-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 161343393) has the molecular formula C39H46ClN3O5S2 and a molecular weight of 736.40 g/mol. Its IUPAC name is (3'R,4S,6'R,7'S,8'E,13'R)-7-chloro-7'-methoxy-13'-[4-(4-methyl-1,3-thiazol-5-yl)-2-oxobutyl]-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)-7-chloro-7'-methoxy-13'-[4-(4-methyl-1,3-thiazol-5-yl)-2-oxobutyl]-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: 161343393
• Molecular Formula: C39H46ClN3O5S2
• Molecular Weight: 736.40 g/mol
• Exact Mass: 735.26
• IUPAC Name: (3'R,4S,6'R,7'S,8'E,13'R)-7-chloro-7'-methoxy-13'-[4-(4-methyl-1,3-thiazol-5-yl)-2-oxobutyl]-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)CCc2scnc2C)=NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
• InChI: InChI=1S/C39H46ClN3O5S2/c1-26-37(49-25-41-26)16-12-31(44)22-50(46)18-5-3-4-8-35(47-2)32-13-9-29(32)21-43-23-39(17-6-7-27-19-30(40)11-14-33(27)39)24-48-36-15-10-28(20-34(36)43)38(45)42-50/h4,8,10-11,14-15,19-20,25,29,32,35H,3,5-7,9,12-13,16-18,21-24H2,1-2H3/b8-4+/t29-,32+,35-,39-,50+/m0/s1
• InChIKey: VMYZYBOJNVILGZ-MDKRUCTMSA-N
• XLogP: 7.78
• TPSA: 98.16 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.40
LogP ≤ 5	7.78
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)-7-chloro-7'-methoxy-13'-[4-(4-methyl-1,3-thiazol-5-yl)-2-oxobutyl]-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)-7-chloro-7'-methoxy-13'-[4-(4-methyl-1,3-thiazol-5-yl)-2-oxobutyl]-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 161343393) is (3'R,4S,6'R,7'S,8'E,13'R)-7-chloro-7'-methoxy-13'-[4-(4-methyl-1,3-thiazol-5-yl)-2-oxobutyl]-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)-7-chloro-7'-methoxy-13'-[4-(4-methyl-1,3-thiazol-5-yl)-2-oxobutyl]-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)-7-chloro-7'-methoxy-13'-[4-(4-methyl-1,3-thiazol-5-yl)-2-oxobutyl]-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)CCc2scnc2C)=NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.

What is the InChIKey of (3'R,4S,6'R,7'S,8'E,13'R)-7-chloro-7'-methoxy-13'-[4-(4-methyl-1,3-thiazol-5-yl)-2-oxobutyl]-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 VMYZYBOJNVILGZ-MDKRUCTMSA-N. The full InChI is InChI=1S/C39H46ClN3O5S2/c1-26-37(49-25-41-26)16-12-31(44)22-50(46)18-5-3-4-8-35(47-2)32-13-9-29(32)21-43-23-39(17-6-7-27-19-30(40)11-14-33(27)39)24-48-36-15-10-28(20-34(36)43)38(45)42-50/h4,8,10-11,14-15,19-20,25,29,32,35H,3,5-7,9,12-13,16-18,21-24H2,1-2H3/b8-4+/t29-,32+,35-,39-,50+/m0/s1.

What are the key properties of (3'R,4S,6'R,7'S,8'E,13'R)-7-chloro-7'-methoxy-13'-[4-(4-methyl-1,3-thiazol-5-yl)-2-oxobutyl]-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)-7-chloro-7'-methoxy-13'-[4-(4-methyl-1,3-thiazol-5-yl)-2-oxobutyl]-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 736.40 g/mol, XLogP of 7.78, 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)-7-chloro-7'-methoxy-13'-[4-(4-methyl-1,3-thiazol-5-yl)-2-oxobutyl]-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 161343393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).