(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-7'-(1-methylpiperidin-4-yl)-13',13'-dioxospiro[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]-15'-one

C38H50ClN3O5S — CID 153499352

About (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-7'-(1-methylpiperidin-4-yl)-13',13'-dioxospiro[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]-15'-one

(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-7'-(1-methylpiperidin-4-yl)-13',13'-dioxospiro[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]-15'-one (PubChem CID 153499352) has the molecular formula C38H50ClN3O5S and a molecular weight of 696.35 g/mol. Its IUPAC name is (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-7'-(1-methylpiperidin-4-yl)-13',13'-dioxospiro[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]-15'-one.

Molecular Properties

• Compound Name: (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-7'-(1-methylpiperidin-4-yl)-13',13'-dioxospiro[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]-15'-one
• PubChem CID: 153499352
• Molecular Formula: C38H50ClN3O5S
• Molecular Weight: 696.35 g/mol
• Exact Mass: 695.32
• IUPAC Name: (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-7'-(1-methylpiperidin-4-yl)-13',13'-dioxospiro[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]-15'-one
• SMILES: C[C@@H]1[C@@H](C)C/C=C/[C@@](O)(C2CCN(C)CC2)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O
• InChI: InChI=1S/C38H50ClN3O5S/c1-25-6-4-17-38(44,30-14-18-41(3)19-15-30)33-11-8-29(33)22-42-23-37(16-5-7-27-20-31(39)10-12-32(27)37)24-47-35-13-9-28(21-34(35)42)36(43)40-48(45,46)26(25)2/h4,9-10,12-13,17,20-21,25-26,29-30,33,44H,5-8,11,14-16,18-19,22-24H2,1-3H3,(H,40,43)/b17-4+/t25-,26+,29-,33+,37-,38+/m0/s1
• InChIKey: HPJSHLKLWLEZBP-YWSALDEVSA-N
• XLogP: 5.96
• TPSA: 99.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 1
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.35
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-7'-(1-methylpiperidin-4-yl)-13',13'-dioxospiro[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]-15'-one?

The IUPAC name of (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-7'-(1-methylpiperidin-4-yl)-13',13'-dioxospiro[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]-15'-one (CID 153499352) is (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-7'-(1-methylpiperidin-4-yl)-13',13'-dioxospiro[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]-15'-one.

What is the SMILES notation for (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-7'-(1-methylpiperidin-4-yl)-13',13'-dioxospiro[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]-15'-one?

The canonical SMILES for (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-7'-(1-methylpiperidin-4-yl)-13',13'-dioxospiro[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]-15'-one is C[C@@H]1[C@@H](C)C/C=C/[C@@](O)(C2CCN(C)CC2)[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'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-7'-(1-methylpiperidin-4-yl)-13',13'-dioxospiro[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]-15'-one?

The InChIKey is HPJSHLKLWLEZBP-YWSALDEVSA-N. The full InChI is InChI=1S/C38H50ClN3O5S/c1-25-6-4-17-38(44,30-14-18-41(3)19-15-30)33-11-8-29(33)22-42-23-37(16-5-7-27-20-31(39)10-12-32(27)37)24-47-35-13-9-28(21-34(35)42)36(43)40-48(45,46)26(25)2/h4,9-10,12-13,17,20-21,25-26,29-30,33,44H,5-8,11,14-16,18-19,22-24H2,1-3H3,(H,40,43)/b17-4+/t25-,26+,29-,33+,37-,38+/m0/s1.

What are the key properties of (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-7'-(1-methylpiperidin-4-yl)-13',13'-dioxospiro[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]-15'-one?

(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-7'-(1-methylpiperidin-4-yl)-13',13'-dioxospiro[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]-15'-one has a molecular weight of 696.35 g/mol, XLogP of 5.96, 1 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'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-7'-(1-methylpiperidin-4-yl)-13',13'-dioxospiro[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]-15'-one is sourced from PubChem (CID 153499352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).