2-[(3'R,4S,6'R,7'S,8'Z,10'S,11'S,12'R)-7-chloro-10',11',12'-trimethyl-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]oxyacetic acid

C35H43ClN2O7S — CID 162455811

About 2-[(3'R,4S,6'R,7'S,8'Z,10'S,11'S,12'R)-7-chloro-10',11',12'-trimethyl-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]oxyacetic acid

2-[(3'R,4S,6'R,7'S,8'Z,10'S,11'S,12'R)-7-chloro-10',11',12'-trimethyl-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]oxyacetic acid (PubChem CID 162455811) has the molecular formula C35H43ClN2O7S and a molecular weight of 671.26 g/mol. Its IUPAC name is 2-[(3'R,4S,6'R,7'S,8'Z,10'S,11'S,12'R)-7-chloro-10',11',12'-trimethyl-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]oxyacetic acid.

Molecular Properties

• Compound Name: 2-[(3'R,4S,6'R,7'S,8'Z,10'S,11'S,12'R)-7-chloro-10',11',12'-trimethyl-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]oxyacetic acid
• PubChem CID: 162455811
• Molecular Formula: C35H43ClN2O7S
• Molecular Weight: 671.26 g/mol
• Exact Mass: 670.25
• IUPAC Name: 2-[(3'R,4S,6'R,7'S,8'Z,10'S,11'S,12'R)-7-chloro-10',11',12'-trimethyl-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]oxyacetic acid
• SMILES: C[C@@H]1[C@@H](C)S(=O)(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@H](OCC(=O)O)/C=C\[C@@H]1C)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
• InChI: InChI=1S/C35H43ClN2O7S/c1-21-6-12-31(44-18-33(39)40)28-10-7-26(28)17-38-19-35(14-4-5-24-15-27(36)9-11-29(24)35)20-45-32-13-8-25(16-30(32)38)34(41)37-46(42,43)23(3)22(21)2/h6,8-9,11-13,15-16,21-23,26,28,31H,4-5,7,10,14,17-20H2,1-3H3,(H,37,41)(H,39,40)/b12-6-/t21-,22-,23+,26-,28+,31-,35-/m0/s1
• InChIKey: MDBWZMWRGRPFTL-JEHFSNJMSA-N
• XLogP: 5.60
• TPSA: 122.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.26
LogP ≤ 5	5.60
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'Z,10'S,11'S,12'R)-7-chloro-10',11',12'-trimethyl-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]oxyacetic acid?

The IUPAC name of 2-[(3'R,4S,6'R,7'S,8'Z,10'S,11'S,12'R)-7-chloro-10',11',12'-trimethyl-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]oxyacetic acid (CID 162455811) is 2-[(3'R,4S,6'R,7'S,8'Z,10'S,11'S,12'R)-7-chloro-10',11',12'-trimethyl-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]oxyacetic acid.

What is the SMILES notation for 2-[(3'R,4S,6'R,7'S,8'Z,10'S,11'S,12'R)-7-chloro-10',11',12'-trimethyl-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]oxyacetic acid?

The canonical SMILES for 2-[(3'R,4S,6'R,7'S,8'Z,10'S,11'S,12'R)-7-chloro-10',11',12'-trimethyl-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]oxyacetic acid is C[C@@H]1[C@@H](C)S(=O)(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@H](OCC(=O)O)/C=C\[C@@H]1C)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.

What is the InChIKey of 2-[(3'R,4S,6'R,7'S,8'Z,10'S,11'S,12'R)-7-chloro-10',11',12'-trimethyl-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]oxyacetic acid?

The InChIKey is MDBWZMWRGRPFTL-JEHFSNJMSA-N. The full InChI is InChI=1S/C35H43ClN2O7S/c1-21-6-12-31(44-18-33(39)40)28-10-7-26(28)17-38-19-35(14-4-5-24-15-27(36)9-11-29(24)35)20-45-32-13-8-25(16-30(32)38)34(41)37-46(42,43)23(3)22(21)2/h6,8-9,11-13,15-16,21-23,26,28,31H,4-5,7,10,14,17-20H2,1-3H3,(H,37,41)(H,39,40)/b12-6-/t21-,22-,23+,26-,28+,31-,35-/m0/s1.

What are the key properties of 2-[(3'R,4S,6'R,7'S,8'Z,10'S,11'S,12'R)-7-chloro-10',11',12'-trimethyl-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]oxyacetic acid?

2-[(3'R,4S,6'R,7'S,8'Z,10'S,11'S,12'R)-7-chloro-10',11',12'-trimethyl-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]oxyacetic acid has a molecular weight of 671.26 g/mol, XLogP of 5.60, 3 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'Z,10'S,11'S,12'R)-7-chloro-10',11',12'-trimethyl-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]oxyacetic acid is sourced from PubChem (CID 162455811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).