methyl (3'R,4S,6'R,7'S,8'Z,15'R)-7-chloro-7'-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-15'-hydroxy-12'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1,12-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-carboxylate

C40H52ClN3O8S — CID 156622419

About methyl (3'R,4S,6'R,7'S,8'Z,15'R)-7-chloro-7'-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-15'-hydroxy-12'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1,12-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-carboxylate

methyl (3'R,4S,6'R,7'S,8'Z,15'R)-7-chloro-7'-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-15'-hydroxy-12'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1,12-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-carboxylate (PubChem CID 156622419) has the molecular formula C40H52ClN3O8S and a molecular weight of 770.39 g/mol. Its IUPAC name is methyl (3'R,4S,6'R,7'S,8'Z,15'R)-7-chloro-7'-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-15'-hydroxy-12'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1,12-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-carboxylate.

Molecular Properties

• Compound Name: methyl (3'R,4S,6'R,7'S,8'Z,15'R)-7-chloro-7'-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-15'-hydroxy-12'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1,12-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-carboxylate
• PubChem CID: 156622419
• Molecular Formula: C40H52ClN3O8S
• Molecular Weight: 770.39 g/mol
• Exact Mass: 769.32
• IUPAC Name: methyl (3'R,4S,6'R,7'S,8'Z,15'R)-7-chloro-7'-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-15'-hydroxy-12'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1,12-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-carboxylate
• SMILES: COC(=O)[C@@]1(O)CC(=O)N(C)CC/C=C/[C@H](OCCN2CCS(=O)(=O)CC2)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc1cc32
• InChI: InChI=1S/C40H52ClN3O8S/c1-42-15-4-3-7-35(51-19-16-43-17-20-53(48,49)21-18-43)32-11-8-29(32)25-44-26-39(14-5-6-28-22-31(41)10-12-33(28)39)27-52-36-13-9-30(23-34(36)44)40(47,24-37(42)45)38(46)50-2/h3,7,9-10,12-13,22-23,29,32,35,47H,4-6,8,11,14-21,24-27H2,1-2H3/b7-3+/t29-,32+,35-,39-,40+/m0/s1
• InChIKey: LCTVHQQZQBBPFZ-OICPWFCWSA-N
• XLogP: 4.12
• TPSA: 125.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	770.39
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (3'R,4S,6'R,7'S,8'Z,15'R)-7-chloro-7'-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-15'-hydroxy-12'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1,12-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-carboxylate?

The IUPAC name of methyl (3'R,4S,6'R,7'S,8'Z,15'R)-7-chloro-7'-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-15'-hydroxy-12'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1,12-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-carboxylate (CID 156622419) is methyl (3'R,4S,6'R,7'S,8'Z,15'R)-7-chloro-7'-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-15'-hydroxy-12'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1,12-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-carboxylate.

What is the SMILES notation for methyl (3'R,4S,6'R,7'S,8'Z,15'R)-7-chloro-7'-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-15'-hydroxy-12'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1,12-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-carboxylate?

The canonical SMILES for methyl (3'R,4S,6'R,7'S,8'Z,15'R)-7-chloro-7'-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-15'-hydroxy-12'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1,12-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-carboxylate is COC(=O)[C@@]1(O)CC(=O)N(C)CC/C=C/[C@H](OCCN2CCS(=O)(=O)CC2)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc1cc32.

What is the InChIKey of methyl (3'R,4S,6'R,7'S,8'Z,15'R)-7-chloro-7'-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-15'-hydroxy-12'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1,12-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-carboxylate?

The InChIKey is LCTVHQQZQBBPFZ-OICPWFCWSA-N. The full InChI is InChI=1S/C40H52ClN3O8S/c1-42-15-4-3-7-35(51-19-16-43-17-20-53(48,49)21-18-43)32-11-8-29(32)25-44-26-39(14-5-6-28-22-31(41)10-12-33(28)39)27-52-36-13-9-30(23-34(36)44)40(47,24-37(42)45)38(46)50-2/h3,7,9-10,12-13,22-23,29,32,35,47H,4-6,8,11,14-21,24-27H2,1-2H3/b7-3+/t29-,32+,35-,39-,40+/m0/s1.

What are the key properties of methyl (3'R,4S,6'R,7'S,8'Z,15'R)-7-chloro-7'-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-15'-hydroxy-12'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1,12-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-carboxylate?

methyl (3'R,4S,6'R,7'S,8'Z,15'R)-7-chloro-7'-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-15'-hydroxy-12'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1,12-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-carboxylate has a molecular weight of 770.39 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3'R,4S,6'R,7'S,8'Z,15'R)-7-chloro-7'-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-15'-hydroxy-12'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1,12-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-carboxylate is sourced from PubChem (CID 156622419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).