3-[(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-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'-yl]-1,1-dimethylurea

C34H43ClN4O5S — CID 158700388

About 3-[(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-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'-yl]-1,1-dimethylurea

3-[(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-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'-yl]-1,1-dimethylurea (PubChem CID 158700388) has the molecular formula C34H43ClN4O5S and a molecular weight of 655.26 g/mol. Its IUPAC name is 3-[(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-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'-yl]-1,1-dimethylurea.

Molecular Properties

• Compound Name: 3-[(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-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'-yl]-1,1-dimethylurea
• PubChem CID: 158700388
• Molecular Formula: C34H43ClN4O5S
• Molecular Weight: 655.26 g/mol
• Exact Mass: 654.26
• IUPAC Name: 3-[(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-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'-yl]-1,1-dimethylurea
• SMILES: C[C@@H]1CC/C=C/[C@H](NC(=O)N(C)C)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O
• InChI: InChI=1S/C34H43ClN4O5S/c1-22-7-4-5-9-29(36-33(41)38(2)3)27-13-10-25(27)19-39-20-34(16-6-8-23-17-26(35)12-14-28(23)34)21-44-31-15-11-24(18-30(31)39)32(40)37-45(22,42)43/h5,9,11-12,14-15,17-18,22,25,27,29H,4,6-8,10,13,16,19-21H2,1-3H3,(H,36,41)(H,37,40)/b9-5+/t22-,25+,27-,29+,34+/m1/s1
• InChIKey: IHLWJMXOUMOATE-LXNXKPINSA-N
• XLogP: 5.28
• TPSA: 108.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.26
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
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-[(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-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'-yl]-1,1-dimethylurea?

The IUPAC name of 3-[(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-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'-yl]-1,1-dimethylurea (CID 158700388) is 3-[(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-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'-yl]-1,1-dimethylurea.

What is the SMILES notation for 3-[(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-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'-yl]-1,1-dimethylurea?

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

What is the InChIKey of 3-[(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-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'-yl]-1,1-dimethylurea?

The InChIKey is IHLWJMXOUMOATE-LXNXKPINSA-N. The full InChI is InChI=1S/C34H43ClN4O5S/c1-22-7-4-5-9-29(36-33(41)38(2)3)27-13-10-25(27)19-39-20-34(16-6-8-23-17-26(35)12-14-28(23)34)21-44-31-15-11-24(18-30(31)39)32(40)37-45(22,42)43/h5,9,11-12,14-15,17-18,22,25,27,29H,4,6-8,10,13,16,19-21H2,1-3H3,(H,36,41)(H,37,40)/b9-5+/t22-,25+,27-,29+,34+/m1/s1.

What are the key properties of 3-[(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-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'-yl]-1,1-dimethylurea?

3-[(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-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'-yl]-1,1-dimethylurea has a molecular weight of 655.26 g/mol, XLogP of 5.28, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-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'-yl]-1,1-dimethylurea is sourced from PubChem (CID 158700388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).