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

C32H39ClN2O3S — CID 162456397

About (3'S,4S,6'S,7'S,8'Z,12'R)-7-chloro-7'-hydroxy-6',12'-dimethylspiro[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'S,4S,6'S,7'S,8'Z,12'R)-7-chloro-7'-hydroxy-6',12'-dimethylspiro[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 162456397) has the molecular formula C32H39ClN2O3S and a molecular weight of 567.20 g/mol. Its IUPAC name is (3'S,4S,6'S,7'S,8'Z,12'R)-7-chloro-7'-hydroxy-6',12'-dimethylspiro[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'S,4S,6'S,7'S,8'Z,12'R)-7-chloro-7'-hydroxy-6',12'-dimethylspiro[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: 162456397
• Molecular Formula: C32H39ClN2O3S
• Molecular Weight: 567.20 g/mol
• Exact Mass: 566.24
• IUPAC Name: (3'S,4S,6'S,7'S,8'Z,12'R)-7-chloro-7'-hydroxy-6',12'-dimethylspiro[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]1CC/C=C\[C@H](O)[C@@]2(C)CC[C@@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1
• InChI: InChI=1S/C32H39ClN2O3S/c1-21-6-3-4-8-29(36)31(2)15-13-24(31)18-35-19-32(14-5-7-22-16-25(33)10-11-26(22)32)20-38-28-12-9-23(17-27(28)35)30(37)34-39-21/h4,8-12,16-17,21,24,29,36H,3,5-7,13-15,18-20H2,1-2H3,(H,34,37)/b8-4-/t21-,24-,29+,31+,32+/m1/s1
• InChIKey: FKUYEFIGLIHUHW-NPZWWIAYSA-N
• XLogP: 6.71
• TPSA: 61.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.20
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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'S,4S,6'S,7'S,8'Z,12'R)-7-chloro-7'-hydroxy-6',12'-dimethylspiro[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'S,4S,6'S,7'S,8'Z,12'R)-7-chloro-7'-hydroxy-6',12'-dimethylspiro[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 162456397) is (3'S,4S,6'S,7'S,8'Z,12'R)-7-chloro-7'-hydroxy-6',12'-dimethylspiro[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'S,4S,6'S,7'S,8'Z,12'R)-7-chloro-7'-hydroxy-6',12'-dimethylspiro[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'S,4S,6'S,7'S,8'Z,12'R)-7-chloro-7'-hydroxy-6',12'-dimethylspiro[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]1CC/C=C\[C@H](O)[C@@]2(C)CC[C@@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1.

What is the InChIKey of (3'S,4S,6'S,7'S,8'Z,12'R)-7-chloro-7'-hydroxy-6',12'-dimethylspiro[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 FKUYEFIGLIHUHW-NPZWWIAYSA-N. The full InChI is InChI=1S/C32H39ClN2O3S/c1-21-6-3-4-8-29(36)31(2)15-13-24(31)18-35-19-32(14-5-7-22-16-25(33)10-11-26(22)32)20-38-28-12-9-23(17-27(28)35)30(37)34-39-21/h4,8-12,16-17,21,24,29,36H,3,5-7,13-15,18-20H2,1-2H3,(H,34,37)/b8-4-/t21-,24-,29+,31+,32+/m1/s1.

What are the key properties of (3'S,4S,6'S,7'S,8'Z,12'R)-7-chloro-7'-hydroxy-6',12'-dimethylspiro[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'S,4S,6'S,7'S,8'Z,12'R)-7-chloro-7'-hydroxy-6',12'-dimethylspiro[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 567.20 g/mol, XLogP of 6.71, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3'S,4S,6'S,7'S,8'Z,12'R)-7-chloro-7'-hydroxy-6',12'-dimethylspiro[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 162456397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).