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

C39H50ClN3O6S — CID 161010031

About (3'R,4S,6'R,7'S,8'E,11'S,13'R)-7-chloro-7'-methoxy-13'-[2-[(2S,3R)-3-methoxy-2-methylazetidin-1-yl]-2-oxoethyl]-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-7'-methoxy-13'-[2-[(2S,3R)-3-methoxy-2-methylazetidin-1-yl]-2-oxoethyl]-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 161010031) has the molecular formula C39H50ClN3O6S and a molecular weight of 724.36 g/mol. Its IUPAC name is (3'R,4S,6'R,7'S,8'E,11'S,13'R)-7-chloro-7'-methoxy-13'-[2-[(2S,3R)-3-methoxy-2-methylazetidin-1-yl]-2-oxoethyl]-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-7'-methoxy-13'-[2-[(2S,3R)-3-methoxy-2-methylazetidin-1-yl]-2-oxoethyl]-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: 161010031
• Molecular Formula: C39H50ClN3O6S
• Molecular Weight: 724.36 g/mol
• Exact Mass: 723.31
• IUPAC Name: (3'R,4S,6'R,7'S,8'E,11'S,13'R)-7-chloro-7'-methoxy-13'-[2-[(2S,3R)-3-methoxy-2-methylazetidin-1-yl]-2-oxoethyl]-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: CO[C@H]1/C=C/C[C@H](C)C[S@@](=O)(CC(=O)N2C[C@@H](OC)[C@@H]2C)=NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
• InChI: InChI=1S/C39H50ClN3O6S/c1-25-7-5-9-34(47-3)31-13-10-29(31)19-42-23-39(16-6-8-27-17-30(40)12-14-32(27)39)24-49-35-15-11-28(18-33(35)42)38(45)41-50(46,21-25)22-37(44)43-20-36(48-4)26(43)2/h5,9,11-12,14-15,17-18,25-26,29,31,34,36H,6-8,10,13,16,19-24H2,1-4H3/b9-5+/t25-,26-,29-,31+,34-,36+,39-,50+/m0/s1
• InChIKey: TWZZOHVMXDTUCS-GTDVWTOZSA-N
• XLogP: 6.30
• TPSA: 97.74 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.36
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-7'-methoxy-13'-[2-[(2S,3R)-3-methoxy-2-methylazetidin-1-yl]-2-oxoethyl]-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-7'-methoxy-13'-[2-[(2S,3R)-3-methoxy-2-methylazetidin-1-yl]-2-oxoethyl]-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 161010031) is (3'R,4S,6'R,7'S,8'E,11'S,13'R)-7-chloro-7'-methoxy-13'-[2-[(2S,3R)-3-methoxy-2-methylazetidin-1-yl]-2-oxoethyl]-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-7'-methoxy-13'-[2-[(2S,3R)-3-methoxy-2-methylazetidin-1-yl]-2-oxoethyl]-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-7'-methoxy-13'-[2-[(2S,3R)-3-methoxy-2-methylazetidin-1-yl]-2-oxoethyl]-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 CO[C@H]1/C=C/C[C@H](C)C[S@@](=O)(CC(=O)N2C[C@@H](OC)[C@@H]2C)=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,11'S,13'R)-7-chloro-7'-methoxy-13'-[2-[(2S,3R)-3-methoxy-2-methylazetidin-1-yl]-2-oxoethyl]-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 TWZZOHVMXDTUCS-GTDVWTOZSA-N. The full InChI is InChI=1S/C39H50ClN3O6S/c1-25-7-5-9-34(47-3)31-13-10-29(31)19-42-23-39(16-6-8-27-17-30(40)12-14-32(27)39)24-49-35-15-11-28(18-33(35)42)38(45)41-50(46,21-25)22-37(44)43-20-36(48-4)26(43)2/h5,9,11-12,14-15,17-18,25-26,29,31,34,36H,6-8,10,13,16,19-24H2,1-4H3/b9-5+/t25-,26-,29-,31+,34-,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-7'-methoxy-13'-[2-[(2S,3R)-3-methoxy-2-methylazetidin-1-yl]-2-oxoethyl]-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-7'-methoxy-13'-[2-[(2S,3R)-3-methoxy-2-methylazetidin-1-yl]-2-oxoethyl]-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 724.36 g/mol, XLogP of 6.30, 4 rotatable bonds, 0 hydrogen bond donors, and 7 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-7'-methoxy-13'-[2-[(2S,3R)-3-methoxy-2-methylazetidin-1-yl]-2-oxoethyl]-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 161010031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).