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

C34H43ClN2O5S — CID 162456409

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

(3'R,4S,6'R,7'S,8'Z,12'R)-7-chloro-7'-hydroxy-12'-(2-methoxyethoxymethyl)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one (PubChem CID 162456409) has the molecular formula C34H43ClN2O5S and a molecular weight of 627.25 g/mol. Its IUPAC name is (3'R,4S,6'R,7'S,8'Z,12'R)-7-chloro-7'-hydroxy-12'-(2-methoxyethoxymethyl)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one.

Molecular Properties

• Compound Name: (3'R,4S,6'R,7'S,8'Z,12'R)-7-chloro-7'-hydroxy-12'-(2-methoxyethoxymethyl)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one
• PubChem CID: 162456409
• Molecular Formula: C34H43ClN2O5S
• Molecular Weight: 627.25 g/mol
• Exact Mass: 626.26
• IUPAC Name: (3'R,4S,6'R,7'S,8'Z,12'R)-7-chloro-7'-hydroxy-12'-(2-methoxyethoxymethyl)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one
• SMILES: COCCOC[C@H]1CC/C=C\[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1
• InChI: InChI=1S/C34H43ClN2O5S/c1-40-15-16-41-20-27-6-2-3-7-31(38)28-11-8-25(28)19-37-21-34(14-4-5-23-17-26(35)10-12-29(23)34)22-42-32-13-9-24(18-30(32)37)33(39)36-43-27/h3,7,9-10,12-13,17-18,25,27-28,31,38H,2,4-6,8,11,14-16,19-22H2,1H3,(H,36,39)/b7-3-/t25-,27+,28+,31-,34-/m0/s1
• InChIKey: RZFRTUQBSJFAHV-RHJXXKPWSA-N
• XLogP: 5.96
• TPSA: 80.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.25
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3'R,4S,6'R,7'S,8'Z,12'R)-7-chloro-7'-hydroxy-12'-(2-methoxyethoxymethyl)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one?

The IUPAC name of (3'R,4S,6'R,7'S,8'Z,12'R)-7-chloro-7'-hydroxy-12'-(2-methoxyethoxymethyl)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one (CID 162456409) is (3'R,4S,6'R,7'S,8'Z,12'R)-7-chloro-7'-hydroxy-12'-(2-methoxyethoxymethyl)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one.

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

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

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

The InChIKey is RZFRTUQBSJFAHV-RHJXXKPWSA-N. The full InChI is InChI=1S/C34H43ClN2O5S/c1-40-15-16-41-20-27-6-2-3-7-31(38)28-11-8-25(28)19-37-21-34(14-4-5-23-17-26(35)10-12-29(23)34)22-42-32-13-9-24(18-30(32)37)33(39)36-43-27/h3,7,9-10,12-13,17-18,25,27-28,31,38H,2,4-6,8,11,14-16,19-22H2,1H3,(H,36,39)/b7-3-/t25-,27+,28+,31-,34-/m0/s1.

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

(3'R,4S,6'R,7'S,8'Z,12'R)-7-chloro-7'-hydroxy-12'-(2-methoxyethoxymethyl)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one has a molecular weight of 627.25 g/mol, XLogP of 5.96, 5 rotatable bonds, 2 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'Z,12'R)-7-chloro-7'-hydroxy-12'-(2-methoxyethoxymethyl)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one is sourced from PubChem (CID 162456409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).