dimethyl 2-[(3'R,4S,6'R,7'R,9'S,11'S,12'R)-7-chloro-7'-hydroxy-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-16(25),17,19(24)-triene]-9'-yl]propanedioate

C37H47ClN2O9S — CID 161162950

About dimethyl 2-[(3'R,4S,6'R,7'R,9'S,11'S,12'R)-7-chloro-7'-hydroxy-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-16(25),17,19(24)-triene]-9'-yl]propanedioate

dimethyl 2-[(3'R,4S,6'R,7'R,9'S,11'S,12'R)-7-chloro-7'-hydroxy-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-16(25),17,19(24)-triene]-9'-yl]propanedioate (PubChem CID 161162950) has the molecular formula C37H47ClN2O9S and a molecular weight of 731.31 g/mol. Its IUPAC name is dimethyl 2-[(3'R,4S,6'R,7'R,9'S,11'S,12'R)-7-chloro-7'-hydroxy-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-16(25),17,19(24)-triene]-9'-yl]propanedioate.

Molecular Properties

• Compound Name: dimethyl 2-[(3'R,4S,6'R,7'R,9'S,11'S,12'R)-7-chloro-7'-hydroxy-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-16(25),17,19(24)-triene]-9'-yl]propanedioate
• PubChem CID: 161162950
• Molecular Formula: C37H47ClN2O9S
• Molecular Weight: 731.31 g/mol
• Exact Mass: 730.27
• IUPAC Name: dimethyl 2-[(3'R,4S,6'R,7'R,9'S,11'S,12'R)-7-chloro-7'-hydroxy-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-16(25),17,19(24)-triene]-9'-yl]propanedioate
• SMILES: COC(=O)C(C(=O)OC)[C@@H]1C[C@@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS(=O)(=O)[C@H](C)[C@@H](C)C1
• InChI: InChI=1S/C37H47ClN2O9S/c1-21-14-26(33(35(43)47-3)36(44)48-4)17-31(41)28-10-7-25(28)18-40-19-37(13-5-6-23-15-27(38)9-11-29(23)37)20-49-32-12-8-24(16-30(32)40)34(42)39-50(45,46)22(21)2/h8-9,11-12,15-16,21-22,25-26,28,31,33,41H,5-7,10,13-14,17-20H2,1-4H3,(H,39,42)/t21-,22+,25-,26-,28+,31+,37-/m0/s1
• InChIKey: TXCORTWLROBFCK-XRLUDWJHSA-N
• XLogP: 4.66
• TPSA: 148.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	731.31
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(3'R,4S,6'R,7'R,9'S,11'S,12'R)-7-chloro-7'-hydroxy-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-16(25),17,19(24)-triene]-9'-yl]propanedioate?

The IUPAC name of dimethyl 2-[(3'R,4S,6'R,7'R,9'S,11'S,12'R)-7-chloro-7'-hydroxy-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-16(25),17,19(24)-triene]-9'-yl]propanedioate (CID 161162950) is dimethyl 2-[(3'R,4S,6'R,7'R,9'S,11'S,12'R)-7-chloro-7'-hydroxy-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-16(25),17,19(24)-triene]-9'-yl]propanedioate.

What is the SMILES notation for dimethyl 2-[(3'R,4S,6'R,7'R,9'S,11'S,12'R)-7-chloro-7'-hydroxy-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-16(25),17,19(24)-triene]-9'-yl]propanedioate?

The canonical SMILES for dimethyl 2-[(3'R,4S,6'R,7'R,9'S,11'S,12'R)-7-chloro-7'-hydroxy-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-16(25),17,19(24)-triene]-9'-yl]propanedioate is COC(=O)C(C(=O)OC)[C@@H]1C[C@@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS(=O)(=O)[C@H](C)[C@@H](C)C1.

What is the InChIKey of dimethyl 2-[(3'R,4S,6'R,7'R,9'S,11'S,12'R)-7-chloro-7'-hydroxy-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-16(25),17,19(24)-triene]-9'-yl]propanedioate?

The InChIKey is TXCORTWLROBFCK-XRLUDWJHSA-N. The full InChI is InChI=1S/C37H47ClN2O9S/c1-21-14-26(33(35(43)47-3)36(44)48-4)17-31(41)28-10-7-25(28)18-40-19-37(13-5-6-23-15-27(38)9-11-29(23)37)20-49-32-12-8-24(16-30(32)40)34(42)39-50(45,46)22(21)2/h8-9,11-12,15-16,21-22,25-26,28,31,33,41H,5-7,10,13-14,17-20H2,1-4H3,(H,39,42)/t21-,22+,25-,26-,28+,31+,37-/m0/s1.

What are the key properties of dimethyl 2-[(3'R,4S,6'R,7'R,9'S,11'S,12'R)-7-chloro-7'-hydroxy-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-16(25),17,19(24)-triene]-9'-yl]propanedioate?

dimethyl 2-[(3'R,4S,6'R,7'R,9'S,11'S,12'R)-7-chloro-7'-hydroxy-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-16(25),17,19(24)-triene]-9'-yl]propanedioate has a molecular weight of 731.31 g/mol, XLogP of 4.66, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 2-[(3'R,4S,6'R,7'R,9'S,11'S,12'R)-7-chloro-7'-hydroxy-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-16(25),17,19(24)-triene]-9'-yl]propanedioate is sourced from PubChem (CID 161162950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).