methyl 2-[(3'R,4S,6'R,7'S,8'Z,11'S,12'R)-7-chloro-7'-hydroxy-11'-methyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-12'-yl]acetate

C34H41ClN2O7S — CID 162455672

About methyl 2-[(3'R,4S,6'R,7'S,8'Z,11'S,12'R)-7-chloro-7'-hydroxy-11'-methyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-12'-yl]acetate

methyl 2-[(3'R,4S,6'R,7'S,8'Z,11'S,12'R)-7-chloro-7'-hydroxy-11'-methyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-12'-yl]acetate (PubChem CID 162455672) has the molecular formula C34H41ClN2O7S and a molecular weight of 657.23 g/mol. Its IUPAC name is methyl 2-[(3'R,4S,6'R,7'S,8'Z,11'S,12'R)-7-chloro-7'-hydroxy-11'-methyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-12'-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(3'R,4S,6'R,7'S,8'Z,11'S,12'R)-7-chloro-7'-hydroxy-11'-methyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-12'-yl]acetate
• PubChem CID: 162455672
• Molecular Formula: C34H41ClN2O7S
• Molecular Weight: 657.23 g/mol
• Exact Mass: 656.23
• IUPAC Name: methyl 2-[(3'R,4S,6'R,7'S,8'Z,11'S,12'R)-7-chloro-7'-hydroxy-11'-methyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-12'-yl]acetate
• SMILES: COC(=O)C[C@@H]1[C@@H](C)C/C=C\[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O
• InChI: InChI=1S/C34H41ClN2O7S/c1-21-5-3-7-29(38)26-11-8-24(26)18-37-19-34(14-4-6-22-15-25(35)10-12-27(22)34)20-44-30-13-9-23(16-28(30)37)33(40)36-45(41,42)31(21)17-32(39)43-2/h3,7,9-10,12-13,15-16,21,24,26,29,31,38H,4-6,8,11,14,17-20H2,1-2H3,(H,36,40)/b7-3-/t21-,24-,26+,29-,31+,34-/m0/s1
• InChIKey: GTRRXBDLDUCNJH-HYNFAQDLSA-N
• XLogP: 4.79
• TPSA: 122.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	657.23
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	2
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 methyl 2-[(3'R,4S,6'R,7'S,8'Z,11'S,12'R)-7-chloro-7'-hydroxy-11'-methyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-12'-yl]acetate?

The IUPAC name of methyl 2-[(3'R,4S,6'R,7'S,8'Z,11'S,12'R)-7-chloro-7'-hydroxy-11'-methyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-12'-yl]acetate (CID 162455672) is methyl 2-[(3'R,4S,6'R,7'S,8'Z,11'S,12'R)-7-chloro-7'-hydroxy-11'-methyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-12'-yl]acetate.

What is the SMILES notation for methyl 2-[(3'R,4S,6'R,7'S,8'Z,11'S,12'R)-7-chloro-7'-hydroxy-11'-methyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-12'-yl]acetate?

The canonical SMILES for methyl 2-[(3'R,4S,6'R,7'S,8'Z,11'S,12'R)-7-chloro-7'-hydroxy-11'-methyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-12'-yl]acetate is COC(=O)C[C@@H]1[C@@H](C)C/C=C\[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O.

What is the InChIKey of methyl 2-[(3'R,4S,6'R,7'S,8'Z,11'S,12'R)-7-chloro-7'-hydroxy-11'-methyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-12'-yl]acetate?

The InChIKey is GTRRXBDLDUCNJH-HYNFAQDLSA-N. The full InChI is InChI=1S/C34H41ClN2O7S/c1-21-5-3-7-29(38)26-11-8-24(26)18-37-19-34(14-4-6-22-15-25(35)10-12-27(22)34)20-44-30-13-9-23(16-28(30)37)33(40)36-45(41,42)31(21)17-32(39)43-2/h3,7,9-10,12-13,15-16,21,24,26,29,31,38H,4-6,8,11,14,17-20H2,1-2H3,(H,36,40)/b7-3-/t21-,24-,26+,29-,31+,34-/m0/s1.

What are the key properties of methyl 2-[(3'R,4S,6'R,7'S,8'Z,11'S,12'R)-7-chloro-7'-hydroxy-11'-methyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-12'-yl]acetate?

methyl 2-[(3'R,4S,6'R,7'S,8'Z,11'S,12'R)-7-chloro-7'-hydroxy-11'-methyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-12'-yl]acetate has a molecular weight of 657.23 g/mol, XLogP of 4.79, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(3'R,4S,6'R,7'S,8'Z,11'S,12'R)-7-chloro-7'-hydroxy-11'-methyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-12'-yl]acetate is sourced from PubChem (CID 162455672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).