(3'R,4S,6'R,7'S,11'S)-7-chloro-7'-methoxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,12,14-triazapentacyclo[14.7.2.18,10.03,6.019,24]hexacosa-8,16(25),17,19(24)-tetraene]-15'-one

C33H40ClN3O5S — CID 162473235

About (3'R,4S,6'R,7'S,11'S)-7-chloro-7'-methoxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,12,14-triazapentacyclo[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'S,11'S)-7-chloro-7'-methoxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,12,14-triazapentacyclo[14.7.2.18,10.03,6.019,24]hexacosa-8,16(25),17,19(24)-tetraene]-15'-one (PubChem CID 162473235) has the molecular formula C33H40ClN3O5S and a molecular weight of 626.22 g/mol. Its IUPAC name is (3'R,4S,6'R,7'S,11'S)-7-chloro-7'-methoxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,12,14-triazapentacyclo[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'S,11'S)-7-chloro-7'-methoxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,12,14-triazapentacyclo[14.7.2.18,10.03,6.019,24]hexacosa-8,16(25),17,19(24)-tetraene]-15'-one
• PubChem CID: 162473235
• Molecular Formula: C33H40ClN3O5S
• Molecular Weight: 626.22 g/mol
• Exact Mass: 625.24
• IUPAC Name: (3'R,4S,6'R,7'S,11'S)-7-chloro-7'-methoxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,12,14-triazapentacyclo[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)N(C)S(=O)(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
• InChI: InChI=1S/C33H40ClN3O5S/c1-20-24-13-25(14-24)31(41-3)27-9-6-23(27)17-37-18-33(12-4-5-21-15-26(34)8-10-28(21)33)19-42-30-11-7-22(16-29(30)37)32(38)35-43(39,40)36(20)2/h7-8,10-11,13,15-16,20,23-24,27,31H,4-6,9,12,14,17-19H2,1-3H3,(H,35,38)/t20-,23-,24?,27+,31+,33-/m0/s1
• InChIKey: KSPQXOLOTJOLPQ-LDTQHDLZSA-N
• XLogP: 5.11
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.22
LogP ≤ 5	5.11
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'S,11'S)-7-chloro-7'-methoxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,12,14-triazapentacyclo[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'S,11'S)-7-chloro-7'-methoxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,12,14-triazapentacyclo[14.7.2.18,10.03,6.019,24]hexacosa-8,16(25),17,19(24)-tetraene]-15'-one (CID 162473235) is (3'R,4S,6'R,7'S,11'S)-7-chloro-7'-methoxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,12,14-triazapentacyclo[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'S,11'S)-7-chloro-7'-methoxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,12,14-triazapentacyclo[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'S,11'S)-7-chloro-7'-methoxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,12,14-triazapentacyclo[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)N(C)S(=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'S,11'S)-7-chloro-7'-methoxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,12,14-triazapentacyclo[14.7.2.18,10.03,6.019,24]hexacosa-8,16(25),17,19(24)-tetraene]-15'-one?

The InChIKey is KSPQXOLOTJOLPQ-LDTQHDLZSA-N. The full InChI is InChI=1S/C33H40ClN3O5S/c1-20-24-13-25(14-24)31(41-3)27-9-6-23(27)17-37-18-33(12-4-5-21-15-26(34)8-10-28(21)33)19-42-30-11-7-22(16-29(30)37)32(38)35-43(39,40)36(20)2/h7-8,10-11,13,15-16,20,23-24,27,31H,4-6,9,12,14,17-19H2,1-3H3,(H,35,38)/t20-,23-,24?,27+,31+,33-/m0/s1.

What are the key properties of (3'R,4S,6'R,7'S,11'S)-7-chloro-7'-methoxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,12,14-triazapentacyclo[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'S,11'S)-7-chloro-7'-methoxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,12,14-triazapentacyclo[14.7.2.18,10.03,6.019,24]hexacosa-8,16(25),17,19(24)-tetraene]-15'-one has a molecular weight of 626.22 g/mol, XLogP of 5.11, 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'S,11'S)-7-chloro-7'-methoxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,12,14-triazapentacyclo[14.7.2.18,10.03,6.019,24]hexacosa-8,16(25),17,19(24)-tetraene]-15'-one is sourced from PubChem (CID 162473235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).