(8'E)-7-chloro-7'-hydroxy-11',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;propan-1-ol

C35H47ClN2O4S — CID 142442916

About (8'E)-7-chloro-7'-hydroxy-11',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;propan-1-ol

(8'E)-7-chloro-7'-hydroxy-11',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;propan-1-ol (PubChem CID 142442916) has the molecular formula C35H47ClN2O4S and a molecular weight of 627.29 g/mol. Its IUPAC name is (8'E)-7-chloro-7'-hydroxy-11',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;propan-1-ol.

Molecular Properties

• Compound Name: (8'E)-7-chloro-7'-hydroxy-11',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;propan-1-ol
• PubChem CID: 142442916
• Molecular Formula: C35H47ClN2O4S
• Molecular Weight: 627.29 g/mol
• Exact Mass: 626.29
• IUPAC Name: (8'E)-7-chloro-7'-hydroxy-11',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;propan-1-ol
• SMILES: CC1C/C=C/C(O)C2CCC2CN2CC3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NSC1C.CCCO
• InChI: InChI=1S/C32H39ClN2O3S.C3H8O/c1-20-5-3-7-29(36)26-11-8-24(26)17-35-18-32(14-4-6-22-15-25(33)10-12-27(22)32)19-38-30-13-9-23(16-28(30)35)31(37)34-39-21(20)2;1-2-3-4/h3,7,9-10,12-13,15-16,20-21,24,26,29,36H,4-6,8,11,14,17-19H2,1-2H3,(H,34,37);4H,2-3H2,1H3/b7-3+
• InChIKey: XYZRYLWXNYPDNO-CDQVLDCRSA-N
• XLogP: 6.95
• TPSA: 82.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.29
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	3
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 (8'E)-7-chloro-7'-hydroxy-11',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;propan-1-ol?

The IUPAC name of (8'E)-7-chloro-7'-hydroxy-11',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;propan-1-ol (CID 142442916) is (8'E)-7-chloro-7'-hydroxy-11',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;propan-1-ol.

What is the SMILES notation for (8'E)-7-chloro-7'-hydroxy-11',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;propan-1-ol?

The canonical SMILES for (8'E)-7-chloro-7'-hydroxy-11',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;propan-1-ol is CC1C/C=C/C(O)C2CCC2CN2CC3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NSC1C.CCCO.

What is the InChIKey of (8'E)-7-chloro-7'-hydroxy-11',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;propan-1-ol?

The InChIKey is XYZRYLWXNYPDNO-CDQVLDCRSA-N. The full InChI is InChI=1S/C32H39ClN2O3S.C3H8O/c1-20-5-3-7-29(36)26-11-8-24(26)17-35-18-32(14-4-6-22-15-25(33)10-12-27(22)32)19-38-30-13-9-23(16-28(30)35)31(37)34-39-21(20)2;1-2-3-4/h3,7,9-10,12-13,15-16,20-21,24,26,29,36H,4-6,8,11,14,17-19H2,1-2H3,(H,34,37);4H,2-3H2,1H3/b7-3+;.

What are the key properties of (8'E)-7-chloro-7'-hydroxy-11',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;propan-1-ol?

(8'E)-7-chloro-7'-hydroxy-11',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;propan-1-ol has a molecular weight of 627.29 g/mol, XLogP of 6.95, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (8'E)-7-chloro-7'-hydroxy-11',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;propan-1-ol is sourced from PubChem (CID 142442916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).