(3'R,4S,6'R,7'S,8'E,11'S,12'S)-12'-benzyl-7-chloro-7'-methoxy-11'-methyl-13',13',15'-trioxospiro[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]-7'-carbaldehyde

C40H45ClN2O6S — CID 138668217

About (3'R,4S,6'R,7'S,8'E,11'S,12'S)-12'-benzyl-7-chloro-7'-methoxy-11'-methyl-13',13',15'-trioxospiro[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]-7'-carbaldehyde

(3'R,4S,6'R,7'S,8'E,11'S,12'S)-12'-benzyl-7-chloro-7'-methoxy-11'-methyl-13',13',15'-trioxospiro[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]-7'-carbaldehyde (PubChem CID 138668217) has the molecular formula C40H45ClN2O6S and a molecular weight of 717.33 g/mol. Its IUPAC name is (3'R,4S,6'R,7'S,8'E,11'S,12'S)-12'-benzyl-7-chloro-7'-methoxy-11'-methyl-13',13',15'-trioxospiro[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]-7'-carbaldehyde.

Molecular Properties

• Compound Name: (3'R,4S,6'R,7'S,8'E,11'S,12'S)-12'-benzyl-7-chloro-7'-methoxy-11'-methyl-13',13',15'-trioxospiro[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]-7'-carbaldehyde
• PubChem CID: 138668217
• Molecular Formula: C40H45ClN2O6S
• Molecular Weight: 717.33 g/mol
• Exact Mass: 716.27
• IUPAC Name: (3'R,4S,6'R,7'S,8'E,11'S,12'S)-12'-benzyl-7-chloro-7'-methoxy-11'-methyl-13',13',15'-trioxospiro[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]-7'-carbaldehyde
• SMILES: CO[C@@]1(C=O)/C=C/C[C@H](C)[C@H](Cc2ccccc2)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/C40H45ClN2O6S/c1-27-8-6-19-40(25-44,48-2)34-15-12-31(34)23-43-24-39(18-7-11-29-21-32(41)14-16-33(29)39)26-49-36-17-13-30(22-35(36)43)38(45)42-50(46,47)37(27)20-28-9-4-3-5-10-28/h3-6,9-10,13-14,16-17,19,21-22,25,27,31,34,37H,7-8,11-12,15,18,20,23-24,26H2,1-2H3,(H,42,45)/b19-6+/t27-,31-,34+,37-,39-,40+/m0/s1
• InChIKey: LUWVOCOPONQWLL-LBBLNKFESA-N
• XLogP: 6.69
• TPSA: 102.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.33
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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'S)-12'-benzyl-7-chloro-7'-methoxy-11'-methyl-13',13',15'-trioxospiro[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]-7'-carbaldehyde?

The IUPAC name of (3'R,4S,6'R,7'S,8'E,11'S,12'S)-12'-benzyl-7-chloro-7'-methoxy-11'-methyl-13',13',15'-trioxospiro[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]-7'-carbaldehyde (CID 138668217) is (3'R,4S,6'R,7'S,8'E,11'S,12'S)-12'-benzyl-7-chloro-7'-methoxy-11'-methyl-13',13',15'-trioxospiro[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]-7'-carbaldehyde.

What is the SMILES notation for (3'R,4S,6'R,7'S,8'E,11'S,12'S)-12'-benzyl-7-chloro-7'-methoxy-11'-methyl-13',13',15'-trioxospiro[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]-7'-carbaldehyde?

The canonical SMILES for (3'R,4S,6'R,7'S,8'E,11'S,12'S)-12'-benzyl-7-chloro-7'-methoxy-11'-methyl-13',13',15'-trioxospiro[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]-7'-carbaldehyde is CO[C@@]1(C=O)/C=C/C[C@H](C)[C@H](Cc2ccccc2)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,8'E,11'S,12'S)-12'-benzyl-7-chloro-7'-methoxy-11'-methyl-13',13',15'-trioxospiro[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]-7'-carbaldehyde?

The InChIKey is LUWVOCOPONQWLL-LBBLNKFESA-N. The full InChI is InChI=1S/C40H45ClN2O6S/c1-27-8-6-19-40(25-44,48-2)34-15-12-31(34)23-43-24-39(18-7-11-29-21-32(41)14-16-33(29)39)26-49-36-17-13-30(22-35(36)43)38(45)42-50(46,47)37(27)20-28-9-4-3-5-10-28/h3-6,9-10,13-14,16-17,19,21-22,25,27,31,34,37H,7-8,11-12,15,18,20,23-24,26H2,1-2H3,(H,42,45)/b19-6+/t27-,31-,34+,37-,39-,40+/m0/s1.

What are the key properties of (3'R,4S,6'R,7'S,8'E,11'S,12'S)-12'-benzyl-7-chloro-7'-methoxy-11'-methyl-13',13',15'-trioxospiro[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]-7'-carbaldehyde?

(3'R,4S,6'R,7'S,8'E,11'S,12'S)-12'-benzyl-7-chloro-7'-methoxy-11'-methyl-13',13',15'-trioxospiro[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]-7'-carbaldehyde has a molecular weight of 717.33 g/mol, XLogP of 6.69, 4 rotatable bonds, 1 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'S)-12'-benzyl-7-chloro-7'-methoxy-11'-methyl-13',13',15'-trioxospiro[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]-7'-carbaldehyde is sourced from PubChem (CID 138668217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).