2-[(3'R,4S,6'R,7'S,8'Z,11'S,12'R)-7-chloro-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]oxy-N,N-bis(2-methoxyethyl)acetamide

C40H54ClN3O8S — CID 162455658

About 2-[(3'R,4S,6'R,7'S,8'Z,11'S,12'R)-7-chloro-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]oxy-N,N-bis(2-methoxyethyl)acetamide

2-[(3'R,4S,6'R,7'S,8'Z,11'S,12'R)-7-chloro-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]oxy-N,N-bis(2-methoxyethyl)acetamide (PubChem CID 162455658) has the molecular formula C40H54ClN3O8S and a molecular weight of 772.40 g/mol. Its IUPAC name is 2-[(3'R,4S,6'R,7'S,8'Z,11'S,12'R)-7-chloro-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]oxy-N,N-bis(2-methoxyethyl)acetamide.

Molecular Properties

• Compound Name: 2-[(3'R,4S,6'R,7'S,8'Z,11'S,12'R)-7-chloro-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]oxy-N,N-bis(2-methoxyethyl)acetamide
• PubChem CID: 162455658
• Molecular Formula: C40H54ClN3O8S
• Molecular Weight: 772.40 g/mol
• Exact Mass: 771.33
• IUPAC Name: 2-[(3'R,4S,6'R,7'S,8'Z,11'S,12'R)-7-chloro-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]oxy-N,N-bis(2-methoxyethyl)acetamide
• SMILES: COCCN(CCOC)C(=O)CO[C@H]1/C=C\C[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
• InChI: InChI=1S/C40H54ClN3O8S/c1-27-7-5-9-36(51-24-38(45)43(17-19-49-3)18-20-50-4)33-13-10-31(33)23-44-25-40(16-6-8-29-21-32(41)12-14-34(29)40)26-52-37-15-11-30(22-35(37)44)39(46)42-53(47,48)28(27)2/h5,9,11-12,14-15,21-22,27-28,31,33,36H,6-8,10,13,16-20,23-26H2,1-4H3,(H,42,46)/b9-5-/t27-,28+,31-,33+,36-,40-/m0/s1
• InChIKey: LMKGFZWLRZNOQY-ZDKFXWRESA-N
• XLogP: 5.39
• TPSA: 123.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.40
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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,11'S,12'R)-7-chloro-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]oxy-N,N-bis(2-methoxyethyl)acetamide?

The IUPAC name of 2-[(3'R,4S,6'R,7'S,8'Z,11'S,12'R)-7-chloro-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]oxy-N,N-bis(2-methoxyethyl)acetamide (CID 162455658) is 2-[(3'R,4S,6'R,7'S,8'Z,11'S,12'R)-7-chloro-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]oxy-N,N-bis(2-methoxyethyl)acetamide.

What is the SMILES notation for 2-[(3'R,4S,6'R,7'S,8'Z,11'S,12'R)-7-chloro-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]oxy-N,N-bis(2-methoxyethyl)acetamide?

The canonical SMILES for 2-[(3'R,4S,6'R,7'S,8'Z,11'S,12'R)-7-chloro-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]oxy-N,N-bis(2-methoxyethyl)acetamide is COCCN(CCOC)C(=O)CO[C@H]1/C=C\C[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.

What is the InChIKey of 2-[(3'R,4S,6'R,7'S,8'Z,11'S,12'R)-7-chloro-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]oxy-N,N-bis(2-methoxyethyl)acetamide?

The InChIKey is LMKGFZWLRZNOQY-ZDKFXWRESA-N. The full InChI is InChI=1S/C40H54ClN3O8S/c1-27-7-5-9-36(51-24-38(45)43(17-19-49-3)18-20-50-4)33-13-10-31(33)23-44-25-40(16-6-8-29-21-32(41)12-14-34(29)40)26-52-37-15-11-30(22-35(37)44)39(46)42-53(47,48)28(27)2/h5,9,11-12,14-15,21-22,27-28,31,33,36H,6-8,10,13,16-20,23-26H2,1-4H3,(H,42,46)/b9-5-/t27-,28+,31-,33+,36-,40-/m0/s1.

What are the key properties of 2-[(3'R,4S,6'R,7'S,8'Z,11'S,12'R)-7-chloro-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]oxy-N,N-bis(2-methoxyethyl)acetamide?

2-[(3'R,4S,6'R,7'S,8'Z,11'S,12'R)-7-chloro-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]oxy-N,N-bis(2-methoxyethyl)acetamide has a molecular weight of 772.40 g/mol, XLogP of 5.39, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3'R,4S,6'R,7'S,8'Z,11'S,12'R)-7-chloro-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]oxy-N,N-bis(2-methoxyethyl)acetamide is sourced from PubChem (CID 162455658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).