(3'R,4S,6'R,8'E)-7-chloro-7'-hydroxy-11',11'-dimethyl-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

C32H39ClN2O5S — CID 126548903

About (3'R,4S,6'R,8'E)-7-chloro-7'-hydroxy-11',11'-dimethyl-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,8'E)-7-chloro-7'-hydroxy-11',11'-dimethyl-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 126548903) has the molecular formula C32H39ClN2O5S and a molecular weight of 599.19 g/mol. Its IUPAC name is (3'R,4S,6'R,8'E)-7-chloro-7'-hydroxy-11',11'-dimethyl-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,8'E)-7-chloro-7'-hydroxy-11',11'-dimethyl-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: 126548903
• Molecular Formula: C32H39ClN2O5S
• Molecular Weight: 599.19 g/mol
• Exact Mass: 598.23
• IUPAC Name: (3'R,4S,6'R,8'E)-7-chloro-7'-hydroxy-11',11'-dimethyl-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: CC1(C)C/C=C/C(O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS(=O)(=O)C1
• InChI: InChI=1S/C32H39ClN2O5S/c1-31(2)13-4-6-28(36)25-10-7-23(25)17-35-18-32(14-3-5-21-15-24(33)9-11-26(21)32)19-40-29-12-8-22(16-27(29)35)30(37)34-41(38,39)20-31/h4,6,8-9,11-12,15-16,23,25,28,36H,3,5,7,10,13-14,17-20H2,1-2H3,(H,34,37)/b6-4+/t23-,25+,28?,32-/m0/s1
• InChIKey: MISPPQMAGOYJTB-XFEJRDGUSA-N
• XLogP: 5.25
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.19
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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,8'E)-7-chloro-7'-hydroxy-11',11'-dimethyl-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,8'E)-7-chloro-7'-hydroxy-11',11'-dimethyl-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 126548903) is (3'R,4S,6'R,8'E)-7-chloro-7'-hydroxy-11',11'-dimethyl-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,8'E)-7-chloro-7'-hydroxy-11',11'-dimethyl-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,8'E)-7-chloro-7'-hydroxy-11',11'-dimethyl-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 CC1(C)C/C=C/C(O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS(=O)(=O)C1.

What is the InChIKey of (3'R,4S,6'R,8'E)-7-chloro-7'-hydroxy-11',11'-dimethyl-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 MISPPQMAGOYJTB-XFEJRDGUSA-N. The full InChI is InChI=1S/C32H39ClN2O5S/c1-31(2)13-4-6-28(36)25-10-7-23(25)17-35-18-32(14-3-5-21-15-24(33)9-11-26(21)32)19-40-29-12-8-22(16-27(29)35)30(37)34-41(38,39)20-31/h4,6,8-9,11-12,15-16,23,25,28,36H,3,5,7,10,13-14,17-20H2,1-2H3,(H,34,37)/b6-4+/t23-,25+,28?,32-/m0/s1.

What are the key properties of (3'R,4S,6'R,8'E)-7-chloro-7'-hydroxy-11',11'-dimethyl-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,8'E)-7-chloro-7'-hydroxy-11',11'-dimethyl-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 599.19 g/mol, XLogP of 5.25, 0 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,8'E)-7-chloro-7'-hydroxy-11',11'-dimethyl-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 126548903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).