2-[(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-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'-yl]acetaldehyde

C34H41ClN2O6S — CID 138670611

About 2-[(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-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'-yl]acetaldehyde

2-[(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-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'-yl]acetaldehyde (PubChem CID 138670611) has the molecular formula C34H41ClN2O6S and a molecular weight of 641.23 g/mol. Its IUPAC name is 2-[(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-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'-yl]acetaldehyde.

Molecular Properties

• Compound Name: 2-[(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-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'-yl]acetaldehyde
• PubChem CID: 138670611
• Molecular Formula: C34H41ClN2O6S
• Molecular Weight: 641.23 g/mol
• Exact Mass: 640.24
• IUPAC Name: 2-[(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-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'-yl]acetaldehyde
• SMILES: C[C@@H]1[C@@H](C)C/C=C/[C@](O)(CC=O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O
• InChI: InChI=1S/C34H41ClN2O6S/c1-22-5-3-14-34(40,15-16-38)29-10-7-26(29)19-37-20-33(13-4-6-24-17-27(35)9-11-28(24)33)21-43-31-12-8-25(18-30(31)37)32(39)36-44(41,42)23(22)2/h3,8-9,11-12,14,16-18,22-23,26,29,40H,4-7,10,13,15,19-21H2,1-2H3,(H,36,39)/b14-3+/t22-,23+,26-,29+,33-,34-/m0/s1
• InChIKey: SNNQYRHAOIIOOJ-ASUIQHQASA-N
• XLogP: 5.20
• TPSA: 113.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.23
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
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 2-[(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-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'-yl]acetaldehyde?

The IUPAC name of 2-[(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-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'-yl]acetaldehyde (CID 138670611) is 2-[(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-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'-yl]acetaldehyde.

What is the SMILES notation for 2-[(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-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'-yl]acetaldehyde?

The canonical SMILES for 2-[(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-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'-yl]acetaldehyde is C[C@@H]1[C@@H](C)C/C=C/[C@](O)(CC=O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O.

What is the InChIKey of 2-[(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-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'-yl]acetaldehyde?

The InChIKey is SNNQYRHAOIIOOJ-ASUIQHQASA-N. The full InChI is InChI=1S/C34H41ClN2O6S/c1-22-5-3-14-34(40,15-16-38)29-10-7-26(29)19-37-20-33(13-4-6-24-17-27(35)9-11-28(24)33)21-43-31-12-8-25(18-30(31)37)32(39)36-44(41,42)23(22)2/h3,8-9,11-12,14,16-18,22-23,26,29,40H,4-7,10,13,15,19-21H2,1-2H3,(H,36,39)/b14-3+/t22-,23+,26-,29+,33-,34-/m0/s1.

What are the key properties of 2-[(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-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'-yl]acetaldehyde?

2-[(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-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'-yl]acetaldehyde has a molecular weight of 641.23 g/mol, XLogP of 5.20, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-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'-yl]acetaldehyde is sourced from PubChem (CID 138670611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).