(3'R,4S,6'R,7'S,8'Z,12'R)-7-chloro-7'-hydroxy-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'-carbonitrile;(3'R,4S,6'R,7'S,8'Z,12'S)-7-chloro-7'-hydroxy-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'-carbonitrile

C₆₂H₆₈Cl₂N₆O₁₀S₂ — CID 159328921

About (3'R,4S,6'R,7'S,8'Z,12'R)-7-chloro-7'-hydroxy-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'-carbonitrile;(3'R,4S,6'R,7'S,8'Z,12'S)-7-chloro-7'-hydroxy-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'-carbonitrile

(3'R,4S,6'R,7'S,8'Z,12'R)-7-chloro-7'-hydroxy-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'-carbonitrile;(3'R,4S,6'R,7'S,8'Z,12'S)-7-chloro-7'-hydroxy-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'-carbonitrile (PubChem CID 159328921) has the molecular formula C₆₂H₆₈Cl₂N₆O₁₀S₂ and a molecular weight of 1192.30 g/mol. Its IUPAC name is (3'R,4S,6'R,7'S,8'Z,12'R)-7-chloro-7'-hydroxy-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'-carbonitrile;(3'R,4S,6'R,7'S,8'Z,12'S)-7-chloro-7'-hydroxy-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'-carbonitrile.

Molecular Properties

• Compound Name: (3'R,4S,6'R,7'S,8'Z,12'R)-7-chloro-7'-hydroxy-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'-carbonitrile;(3'R,4S,6'R,7'S,8'Z,12'S)-7-chloro-7'-hydroxy-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'-carbonitrile
• PubChem CID: 159328921
• Molecular Formula: C₆₂H₆₈Cl₂N₆O₁₀S₂
• Molecular Weight: 1192.30 g/mol
• Exact Mass: 1190.38
• IUPAC Name: (3'R,4S,6'R,7'S,8'Z,12'R)-7-chloro-7'-hydroxy-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'-carbonitrile;(3'R,4S,6'R,7'S,8'Z,12'S)-7-chloro-7'-hydroxy-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'-carbonitrile
• SMILES: N#C[C@@H]1CC/C=C\[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O.N#C[C@H]1CC/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/2C31H34ClN3O5S/c2*32-23-9-11-26-20(14-23)4-3-13-31(26)18-35-17-22-7-10-25(22)28(36)6-2-1-5-24(16-33)41(38,39)34-30(37)21-8-12-29(40-19-31)27(35)15-21/h2*2,6,8-9,11-12,14-15,22,24-25,28,36H,1,3-5,7,10,13,17-19H2,(H,34,37)/b2*6-2-/t22-,24+,25+,28-,31-;22-,24-,25+,28-,31-/m00/s1
• InChIKey: LESMQWGRWLQSGP-CVULJTSLSA-N
• XLogP: 9.00
• TPSA: 239.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1192.30
LogP ≤ 5	9.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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'Z,12'R)-7-chloro-7'-hydroxy-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'-carbonitrile;(3'R,4S,6'R,7'S,8'Z,12'S)-7-chloro-7'-hydroxy-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'-carbonitrile?

The IUPAC name of (3'R,4S,6'R,7'S,8'Z,12'R)-7-chloro-7'-hydroxy-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'-carbonitrile;(3'R,4S,6'R,7'S,8'Z,12'S)-7-chloro-7'-hydroxy-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'-carbonitrile (CID 159328921) is (3'R,4S,6'R,7'S,8'Z,12'R)-7-chloro-7'-hydroxy-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'-carbonitrile;(3'R,4S,6'R,7'S,8'Z,12'S)-7-chloro-7'-hydroxy-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'-carbonitrile.

What is the SMILES notation for (3'R,4S,6'R,7'S,8'Z,12'R)-7-chloro-7'-hydroxy-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'-carbonitrile;(3'R,4S,6'R,7'S,8'Z,12'S)-7-chloro-7'-hydroxy-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'-carbonitrile?

The canonical SMILES for (3'R,4S,6'R,7'S,8'Z,12'R)-7-chloro-7'-hydroxy-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'-carbonitrile;(3'R,4S,6'R,7'S,8'Z,12'S)-7-chloro-7'-hydroxy-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'-carbonitrile is N#C[C@@H]1CC/C=C\[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O.N#C[C@H]1CC/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 (3'R,4S,6'R,7'S,8'Z,12'R)-7-chloro-7'-hydroxy-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'-carbonitrile;(3'R,4S,6'R,7'S,8'Z,12'S)-7-chloro-7'-hydroxy-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'-carbonitrile?

The InChIKey is LESMQWGRWLQSGP-CVULJTSLSA-N. The full InChI is InChI=1S/2C31H34ClN3O5S/c2*32-23-9-11-26-20(14-23)4-3-13-31(26)18-35-17-22-7-10-25(22)28(36)6-2-1-5-24(16-33)41(38,39)34-30(37)21-8-12-29(40-19-31)27(35)15-21/h2*2,6,8-9,11-12,14-15,22,24-25,28,36H,1,3-5,7,10,13,17-19H2,(H,34,37)/b2*6-2-/t22-,24+,25+,28-,31-;22-,24-,25+,28-,31-/m00/s1.

What are the key properties of (3'R,4S,6'R,7'S,8'Z,12'R)-7-chloro-7'-hydroxy-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'-carbonitrile;(3'R,4S,6'R,7'S,8'Z,12'S)-7-chloro-7'-hydroxy-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'-carbonitrile?

(3'R,4S,6'R,7'S,8'Z,12'R)-7-chloro-7'-hydroxy-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'-carbonitrile;(3'R,4S,6'R,7'S,8'Z,12'S)-7-chloro-7'-hydroxy-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'-carbonitrile has a molecular weight of 1192.30 g/mol, XLogP of 9.00, 0 rotatable bonds, 4 hydrogen bond donors, and 14 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-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'-carbonitrile;(3'R,4S,6'R,7'S,8'Z,12'S)-7-chloro-7'-hydroxy-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'-carbonitrile is sourced from PubChem (CID 159328921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159328921 — identifiers, structure, computed properties (public domain)

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