[(2S)-1-[(3'R,4S,6'R,7'S,8'Z,11'S,12'R)-7-chloro-7'-hydroxy-11'-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]-12'-yl]-3-methoxypropan-2-yl] benzoate

C42H49ClN2O8S — CID 162455577

About [(2S)-1-[(3'R,4S,6'R,7'S,8'Z,11'S,12'R)-7-chloro-7'-hydroxy-11'-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]-12'-yl]-3-methoxypropan-2-yl] benzoate

[(2S)-1-[(3'R,4S,6'R,7'S,8'Z,11'S,12'R)-7-chloro-7'-hydroxy-11'-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]-12'-yl]-3-methoxypropan-2-yl] benzoate (PubChem CID 162455577) has the molecular formula C42H49ClN2O8S and a molecular weight of 777.38 g/mol. Its IUPAC name is [(2S)-1-[(3'R,4S,6'R,7'S,8'Z,11'S,12'R)-7-chloro-7'-hydroxy-11'-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]-12'-yl]-3-methoxypropan-2-yl] benzoate.

Molecular Properties

• Compound Name: [(2S)-1-[(3'R,4S,6'R,7'S,8'Z,11'S,12'R)-7-chloro-7'-hydroxy-11'-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]-12'-yl]-3-methoxypropan-2-yl] benzoate
• PubChem CID: 162455577
• Molecular Formula: C42H49ClN2O8S
• Molecular Weight: 777.38 g/mol
• Exact Mass: 776.29
• IUPAC Name: [(2S)-1-[(3'R,4S,6'R,7'S,8'Z,11'S,12'R)-7-chloro-7'-hydroxy-11'-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]-12'-yl]-3-methoxypropan-2-yl] benzoate
• SMILES: COC[C@H](C[C@@H]1[C@@H](C)C/C=C\[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O)OC(=O)c1ccccc1
• InChI: InChI=1S/C42H49ClN2O8S/c1-27-8-6-12-37(46)34-16-13-31(34)23-45-25-42(19-7-11-29-20-32(43)15-17-35(29)42)26-52-38-18-14-30(21-36(38)45)40(47)44-54(49,50)39(27)22-33(24-51-2)53-41(48)28-9-4-3-5-10-28/h3-6,9-10,12,14-15,17-18,20-21,27,31,33-34,37,39,46H,7-8,11,13,16,19,22-26H2,1-2H3,(H,44,47)/b12-6-/t27-,31-,33-,34+,37-,39+,42-/m0/s1
• InChIKey: DXNZAAVGCJNGIX-JJKVDNCNSA-N
• XLogP: 6.49
• TPSA: 131.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.38
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	2
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 [(2S)-1-[(3'R,4S,6'R,7'S,8'Z,11'S,12'R)-7-chloro-7'-hydroxy-11'-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]-12'-yl]-3-methoxypropan-2-yl] benzoate?

The IUPAC name of [(2S)-1-[(3'R,4S,6'R,7'S,8'Z,11'S,12'R)-7-chloro-7'-hydroxy-11'-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]-12'-yl]-3-methoxypropan-2-yl] benzoate (CID 162455577) is [(2S)-1-[(3'R,4S,6'R,7'S,8'Z,11'S,12'R)-7-chloro-7'-hydroxy-11'-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]-12'-yl]-3-methoxypropan-2-yl] benzoate.

What is the SMILES notation for [(2S)-1-[(3'R,4S,6'R,7'S,8'Z,11'S,12'R)-7-chloro-7'-hydroxy-11'-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]-12'-yl]-3-methoxypropan-2-yl] benzoate?

The canonical SMILES for [(2S)-1-[(3'R,4S,6'R,7'S,8'Z,11'S,12'R)-7-chloro-7'-hydroxy-11'-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]-12'-yl]-3-methoxypropan-2-yl] benzoate is COC[C@H](C[C@@H]1[C@@H](C)C/C=C\[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O)OC(=O)c1ccccc1.

What is the InChIKey of [(2S)-1-[(3'R,4S,6'R,7'S,8'Z,11'S,12'R)-7-chloro-7'-hydroxy-11'-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]-12'-yl]-3-methoxypropan-2-yl] benzoate?

The InChIKey is DXNZAAVGCJNGIX-JJKVDNCNSA-N. The full InChI is InChI=1S/C42H49ClN2O8S/c1-27-8-6-12-37(46)34-16-13-31(34)23-45-25-42(19-7-11-29-20-32(43)15-17-35(29)42)26-52-38-18-14-30(21-36(38)45)40(47)44-54(49,50)39(27)22-33(24-51-2)53-41(48)28-9-4-3-5-10-28/h3-6,9-10,12,14-15,17-18,20-21,27,31,33-34,37,39,46H,7-8,11,13,16,19,22-26H2,1-2H3,(H,44,47)/b12-6-/t27-,31-,33-,34+,37-,39+,42-/m0/s1.

What are the key properties of [(2S)-1-[(3'R,4S,6'R,7'S,8'Z,11'S,12'R)-7-chloro-7'-hydroxy-11'-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]-12'-yl]-3-methoxypropan-2-yl] benzoate?

[(2S)-1-[(3'R,4S,6'R,7'S,8'Z,11'S,12'R)-7-chloro-7'-hydroxy-11'-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]-12'-yl]-3-methoxypropan-2-yl] benzoate has a molecular weight of 777.38 g/mol, XLogP of 6.49, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(3'R,4S,6'R,7'S,8'Z,11'S,12'R)-7-chloro-7'-hydroxy-11'-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]-12'-yl]-3-methoxypropan-2-yl] benzoate is sourced from PubChem (CID 162455577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).