(3'R,4S,6'R,7'S,8'Z,11'R,12'R)-7-chloro-7'-hydroxy-11'-methyl-12'-(thiophen-2-ylmethyl)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

C36H41ClN2O3S2 — CID 162456020

About (3'R,4S,6'R,7'S,8'Z,11'R,12'R)-7-chloro-7'-hydroxy-11'-methyl-12'-(thiophen-2-ylmethyl)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,11'R,12'R)-7-chloro-7'-hydroxy-11'-methyl-12'-(thiophen-2-ylmethyl)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 162456020) has the molecular formula C36H41ClN2O3S2 and a molecular weight of 649.32 g/mol. Its IUPAC name is (3'R,4S,6'R,7'S,8'Z,11'R,12'R)-7-chloro-7'-hydroxy-11'-methyl-12'-(thiophen-2-ylmethyl)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,11'R,12'R)-7-chloro-7'-hydroxy-11'-methyl-12'-(thiophen-2-ylmethyl)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: 162456020
• Molecular Formula: C36H41ClN2O3S2
• Molecular Weight: 649.32 g/mol
• Exact Mass: 648.22
• IUPAC Name: (3'R,4S,6'R,7'S,8'Z,11'R,12'R)-7-chloro-7'-hydroxy-11'-methyl-12'-(thiophen-2-ylmethyl)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: C[C@@H]1C/C=C\[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS[C@@H]1Cc1cccs1
• InChI: InChI=1S/C36H41ClN2O3S2/c1-23-5-2-8-32(40)29-12-9-26(29)20-39-21-36(15-3-6-24-17-27(37)11-13-30(24)36)22-42-33-14-10-25(18-31(33)39)35(41)38-44-34(23)19-28-7-4-16-43-28/h2,4,7-8,10-11,13-14,16-18,23,26,29,32,34,40H,3,5-6,9,12,15,19-22H2,1H3,(H,38,41)/b8-2-/t23-,26+,29-,32+,34-,36+/m1/s1
• InChIKey: QGSNNHQUXXIXMI-PTGUGKBMSA-N
• XLogP: 7.85
• TPSA: 61.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.32
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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,11'R,12'R)-7-chloro-7'-hydroxy-11'-methyl-12'-(thiophen-2-ylmethyl)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,11'R,12'R)-7-chloro-7'-hydroxy-11'-methyl-12'-(thiophen-2-ylmethyl)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 162456020) is (3'R,4S,6'R,7'S,8'Z,11'R,12'R)-7-chloro-7'-hydroxy-11'-methyl-12'-(thiophen-2-ylmethyl)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,11'R,12'R)-7-chloro-7'-hydroxy-11'-methyl-12'-(thiophen-2-ylmethyl)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,11'R,12'R)-7-chloro-7'-hydroxy-11'-methyl-12'-(thiophen-2-ylmethyl)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 C[C@@H]1C/C=C\[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS[C@@H]1Cc1cccs1.

What is the InChIKey of (3'R,4S,6'R,7'S,8'Z,11'R,12'R)-7-chloro-7'-hydroxy-11'-methyl-12'-(thiophen-2-ylmethyl)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 QGSNNHQUXXIXMI-PTGUGKBMSA-N. The full InChI is InChI=1S/C36H41ClN2O3S2/c1-23-5-2-8-32(40)29-12-9-26(29)20-39-21-36(15-3-6-24-17-27(37)11-13-30(24)36)22-42-33-14-10-25(18-31(33)39)35(41)38-44-34(23)19-28-7-4-16-43-28/h2,4,7-8,10-11,13-14,16-18,23,26,29,32,34,40H,3,5-6,9,12,15,19-22H2,1H3,(H,38,41)/b8-2-/t23-,26+,29-,32+,34-,36+/m1/s1.

What are the key properties of (3'R,4S,6'R,7'S,8'Z,11'R,12'R)-7-chloro-7'-hydroxy-11'-methyl-12'-(thiophen-2-ylmethyl)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,11'R,12'R)-7-chloro-7'-hydroxy-11'-methyl-12'-(thiophen-2-ylmethyl)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 649.32 g/mol, XLogP of 7.85, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3'R,4S,6'R,7'S,8'Z,11'R,12'R)-7-chloro-7'-hydroxy-11'-methyl-12'-(thiophen-2-ylmethyl)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 162456020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).