(3'R,4S,6'R,7'R,11'S)-7-chloro-7'-methoxy-11'-methyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazapentacyclo[14.7.2.18,10.03,6.019,24]hexacosa-8,16(25),17,19(24)-tetraene]-15'-one

C33H39ClN2O5S — CID 162473252

About (3'R,4S,6'R,7'R,11'S)-7-chloro-7'-methoxy-11'-methyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazapentacyclo[14.7.2.18,10.03,6.019,24]hexacosa-8,16(25),17,19(24)-tetraene]-15'-one

(3'R,4S,6'R,7'R,11'S)-7-chloro-7'-methoxy-11'-methyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazapentacyclo[14.7.2.18,10.03,6.019,24]hexacosa-8,16(25),17,19(24)-tetraene]-15'-one (PubChem CID 162473252) has the molecular formula C33H39ClN2O5S and a molecular weight of 611.20 g/mol. Its IUPAC name is (3'R,4S,6'R,7'R,11'S)-7-chloro-7'-methoxy-11'-methyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazapentacyclo[14.7.2.18,10.03,6.019,24]hexacosa-8,16(25),17,19(24)-tetraene]-15'-one.

Molecular Properties

• Compound Name: (3'R,4S,6'R,7'R,11'S)-7-chloro-7'-methoxy-11'-methyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazapentacyclo[14.7.2.18,10.03,6.019,24]hexacosa-8,16(25),17,19(24)-tetraene]-15'-one
• PubChem CID: 162473252
• Molecular Formula: C33H39ClN2O5S
• Molecular Weight: 611.20 g/mol
• Exact Mass: 610.23
• IUPAC Name: (3'R,4S,6'R,7'R,11'S)-7-chloro-7'-methoxy-11'-methyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazapentacyclo[14.7.2.18,10.03,6.019,24]hexacosa-8,16(25),17,19(24)-tetraene]-15'-one
• SMILES: CO[C@H]1C2=CC(C2)[C@H](C)CS(=O)(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
• InChI: InChI=1S/C33H39ClN2O5S/c1-20-17-42(38,39)35-32(37)22-6-10-30-29(15-22)36(16-23-5-8-27(23)31(40-2)25-12-24(20)13-25)18-33(19-41-30)11-3-4-21-14-26(34)7-9-28(21)33/h6-7,9-10,12,14-15,20,23-24,27,31H,3-5,8,11,13,16-19H2,1-2H3,(H,35,37)/t20-,23+,24?,27-,31+,33+/m1/s1
• InChIKey: VMLJRESCVMYBLX-XLCRUAHWSA-N
• XLogP: 5.51
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.20
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
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,7'R,11'S)-7-chloro-7'-methoxy-11'-methyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazapentacyclo[14.7.2.18,10.03,6.019,24]hexacosa-8,16(25),17,19(24)-tetraene]-15'-one?

The IUPAC name of (3'R,4S,6'R,7'R,11'S)-7-chloro-7'-methoxy-11'-methyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazapentacyclo[14.7.2.18,10.03,6.019,24]hexacosa-8,16(25),17,19(24)-tetraene]-15'-one (CID 162473252) is (3'R,4S,6'R,7'R,11'S)-7-chloro-7'-methoxy-11'-methyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazapentacyclo[14.7.2.18,10.03,6.019,24]hexacosa-8,16(25),17,19(24)-tetraene]-15'-one.

What is the SMILES notation for (3'R,4S,6'R,7'R,11'S)-7-chloro-7'-methoxy-11'-methyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazapentacyclo[14.7.2.18,10.03,6.019,24]hexacosa-8,16(25),17,19(24)-tetraene]-15'-one?

The canonical SMILES for (3'R,4S,6'R,7'R,11'S)-7-chloro-7'-methoxy-11'-methyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazapentacyclo[14.7.2.18,10.03,6.019,24]hexacosa-8,16(25),17,19(24)-tetraene]-15'-one is CO[C@H]1C2=CC(C2)[C@H](C)CS(=O)(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.

What is the InChIKey of (3'R,4S,6'R,7'R,11'S)-7-chloro-7'-methoxy-11'-methyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazapentacyclo[14.7.2.18,10.03,6.019,24]hexacosa-8,16(25),17,19(24)-tetraene]-15'-one?

The InChIKey is VMLJRESCVMYBLX-XLCRUAHWSA-N. The full InChI is InChI=1S/C33H39ClN2O5S/c1-20-17-42(38,39)35-32(37)22-6-10-30-29(15-22)36(16-23-5-8-27(23)31(40-2)25-12-24(20)13-25)18-33(19-41-30)11-3-4-21-14-26(34)7-9-28(21)33/h6-7,9-10,12,14-15,20,23-24,27,31H,3-5,8,11,13,16-19H2,1-2H3,(H,35,37)/t20-,23+,24?,27-,31+,33+/m1/s1.

What are the key properties of (3'R,4S,6'R,7'R,11'S)-7-chloro-7'-methoxy-11'-methyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazapentacyclo[14.7.2.18,10.03,6.019,24]hexacosa-8,16(25),17,19(24)-tetraene]-15'-one?

(3'R,4S,6'R,7'R,11'S)-7-chloro-7'-methoxy-11'-methyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazapentacyclo[14.7.2.18,10.03,6.019,24]hexacosa-8,16(25),17,19(24)-tetraene]-15'-one has a molecular weight of 611.20 g/mol, XLogP of 5.51, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3'R,4S,6'R,7'R,11'S)-7-chloro-7'-methoxy-11'-methyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazapentacyclo[14.7.2.18,10.03,6.019,24]hexacosa-8,16(25),17,19(24)-tetraene]-15'-one is sourced from PubChem (CID 162473252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).