3-[(3'R,4S,6'R,7'S,8'Z,12'R)-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]propanoic acid

C33H39ClN2O7S — CID 162455867

About 3-[(3'R,4S,6'R,7'S,8'Z,12'R)-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]propanoic acid

3-[(3'R,4S,6'R,7'S,8'Z,12'R)-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]propanoic acid (PubChem CID 162455867) has the molecular formula C33H39ClN2O7S and a molecular weight of 643.20 g/mol. Its IUPAC name is 3-[(3'R,4S,6'R,7'S,8'Z,12'R)-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]propanoic acid.

Molecular Properties

• Compound Name: 3-[(3'R,4S,6'R,7'S,8'Z,12'R)-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]propanoic acid
• PubChem CID: 162455867
• Molecular Formula: C33H39ClN2O7S
• Molecular Weight: 643.20 g/mol
• Exact Mass: 642.22
• IUPAC Name: 3-[(3'R,4S,6'R,7'S,8'Z,12'R)-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]propanoic acid
• SMILES: O=C(O)CC[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/C33H39ClN2O7S/c34-24-9-12-27-21(16-24)4-3-15-33(27)19-36-18-23-7-11-26(23)29(37)6-2-1-5-25(10-14-31(38)39)44(41,42)35-32(40)22-8-13-30(43-20-33)28(36)17-22/h2,6,8-9,12-13,16-17,23,25-26,29,37H,1,3-5,7,10-11,14-15,18-20H2,(H,35,40)(H,38,39)/b6-2-/t23-,25+,26+,29-,33-/m0/s1
• InChIKey: BDMDMVMYGBRJST-JFIUAUHGSA-N
• XLogP: 4.84
• TPSA: 133.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	643.20
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	3
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 3-[(3'R,4S,6'R,7'S,8'Z,12'R)-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]propanoic acid?

The IUPAC name of 3-[(3'R,4S,6'R,7'S,8'Z,12'R)-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]propanoic acid (CID 162455867) is 3-[(3'R,4S,6'R,7'S,8'Z,12'R)-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]propanoic acid.

What is the SMILES notation for 3-[(3'R,4S,6'R,7'S,8'Z,12'R)-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]propanoic acid?

The canonical SMILES for 3-[(3'R,4S,6'R,7'S,8'Z,12'R)-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]propanoic acid is O=C(O)CC[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 3-[(3'R,4S,6'R,7'S,8'Z,12'R)-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]propanoic acid?

The InChIKey is BDMDMVMYGBRJST-JFIUAUHGSA-N. The full InChI is InChI=1S/C33H39ClN2O7S/c34-24-9-12-27-21(16-24)4-3-15-33(27)19-36-18-23-7-11-26(23)29(37)6-2-1-5-25(10-14-31(38)39)44(41,42)35-32(40)22-8-13-30(43-20-33)28(36)17-22/h2,6,8-9,12-13,16-17,23,25-26,29,37H,1,3-5,7,10-11,14-15,18-20H2,(H,35,40)(H,38,39)/b6-2-/t23-,25+,26+,29-,33-/m0/s1.

What are the key properties of 3-[(3'R,4S,6'R,7'S,8'Z,12'R)-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]propanoic acid?

3-[(3'R,4S,6'R,7'S,8'Z,12'R)-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]propanoic acid has a molecular weight of 643.20 g/mol, XLogP of 4.84, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3'R,4S,6'R,7'S,8'Z,12'R)-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]propanoic acid is sourced from PubChem (CID 162455867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).