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

C34H42ClN3O6S — CID 158969813

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

2-[(3'R,4S,6'R,7'S,8'E,12'S)-7-chloro-7'-hydroxy-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]-12'-yl]-N,N-dimethylacetamide (PubChem CID 158969813) has the molecular formula C34H42ClN3O6S and a molecular weight of 656.25 g/mol. Its IUPAC name is 2-[(3'R,4S,6'R,7'S,8'E,12'S)-7-chloro-7'-hydroxy-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]-12'-yl]-N,N-dimethylacetamide.

Molecular Properties

• Compound Name: 2-[(3'R,4S,6'R,7'S,8'E,12'S)-7-chloro-7'-hydroxy-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]-12'-yl]-N,N-dimethylacetamide
• PubChem CID: 158969813
• Molecular Formula: C34H42ClN3O6S
• Molecular Weight: 656.25 g/mol
• Exact Mass: 655.25
• IUPAC Name: 2-[(3'R,4S,6'R,7'S,8'E,12'S)-7-chloro-7'-hydroxy-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]-12'-yl]-N,N-dimethylacetamide
• SMILES: CN(C)C(=O)C[C@@H]1CC/C=C/[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O
• InChI: InChI=1S/C34H42ClN3O6S/c1-37(2)32(40)18-26-7-3-4-8-30(39)27-12-9-24(27)19-38-20-34(15-5-6-22-16-25(35)11-13-28(22)34)21-44-31-14-10-23(17-29(31)38)33(41)36-45(26,42)43/h4,8,10-11,13-14,16-17,24,26-27,30,39H,3,5-7,9,12,15,18-21H2,1-2H3,(H,36,41)/b8-4+/t24-,26-,27+,30-,34-/m0/s1
• InChIKey: GZZDWTGAPXYNKE-LZGFMPQXSA-N
• XLogP: 4.46
• TPSA: 116.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	656.25
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3'R,4S,6'R,7'S,8'E,12'S)-7-chloro-7'-hydroxy-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]-12'-yl]-N,N-dimethylacetamide?

The IUPAC name of 2-[(3'R,4S,6'R,7'S,8'E,12'S)-7-chloro-7'-hydroxy-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]-12'-yl]-N,N-dimethylacetamide (CID 158969813) is 2-[(3'R,4S,6'R,7'S,8'E,12'S)-7-chloro-7'-hydroxy-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]-12'-yl]-N,N-dimethylacetamide.

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

The canonical SMILES for 2-[(3'R,4S,6'R,7'S,8'E,12'S)-7-chloro-7'-hydroxy-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]-12'-yl]-N,N-dimethylacetamide is CN(C)C(=O)C[C@@H]1CC/C=C/[C@H](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'S,8'E,12'S)-7-chloro-7'-hydroxy-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]-12'-yl]-N,N-dimethylacetamide?

The InChIKey is GZZDWTGAPXYNKE-LZGFMPQXSA-N. The full InChI is InChI=1S/C34H42ClN3O6S/c1-37(2)32(40)18-26-7-3-4-8-30(39)27-12-9-24(27)19-38-20-34(15-5-6-22-16-25(35)11-13-28(22)34)21-44-31-14-10-23(17-29(31)38)33(41)36-45(26,42)43/h4,8,10-11,13-14,16-17,24,26-27,30,39H,3,5-7,9,12,15,18-21H2,1-2H3,(H,36,41)/b8-4+/t24-,26-,27+,30-,34-/m0/s1.

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

2-[(3'R,4S,6'R,7'S,8'E,12'S)-7-chloro-7'-hydroxy-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]-12'-yl]-N,N-dimethylacetamide has a molecular weight of 656.25 g/mol, XLogP of 4.46, 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'S,8'E,12'S)-7-chloro-7'-hydroxy-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]-12'-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 158969813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).