(3'R,4S,6'R,7'S,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-16(25),17,19(24)-triene]-7'-carboxylic acid;2-methoxyethanamine

C36H50ClN3O7S — CID 162091266

About (3'R,4S,6'R,7'S,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-16(25),17,19(24)-triene]-7'-carboxylic acid;2-methoxyethanamine

(3'R,4S,6'R,7'S,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-16(25),17,19(24)-triene]-7'-carboxylic acid;2-methoxyethanamine (PubChem CID 162091266) has the molecular formula C36H50ClN3O7S and a molecular weight of 704.33 g/mol. Its IUPAC name is (3'R,4S,6'R,7'S,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-16(25),17,19(24)-triene]-7'-carboxylic acid;2-methoxyethanamine.

Molecular Properties

• Compound Name: (3'R,4S,6'R,7'S,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-16(25),17,19(24)-triene]-7'-carboxylic acid;2-methoxyethanamine
• PubChem CID: 162091266
• Molecular Formula: C36H50ClN3O7S
• Molecular Weight: 704.33 g/mol
• Exact Mass: 703.31
• IUPAC Name: (3'R,4S,6'R,7'S,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-16(25),17,19(24)-triene]-7'-carboxylic acid;2-methoxyethanamine
• SMILES: COCCN.C[C@@H]1[C@@H](C)CCC[C@H](C(=O)O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O
• InChI: InChI=1S/C33H41ClN2O6S.C3H9NO/c1-20-5-3-7-27(32(38)39)26-11-8-24(26)17-36-18-33(14-4-6-22-15-25(34)10-12-28(22)33)19-42-30-13-9-23(16-29(30)36)31(37)35-43(40,41)21(20)2;1-5-3-2-4/h9-10,12-13,15-16,20-21,24,26-27H,3-8,11,14,17-19H2,1-2H3,(H,35,37)(H,38,39);2-4H2,1H3/t20-,21+,24-,26+,27-,33-;/m0./s1
• InChIKey: ZDQJQDFZQNGRGQ-JCOIZEAFSA-N
• XLogP: 5.40
• TPSA: 148.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.33
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3'R,4S,6'R,7'S,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-16(25),17,19(24)-triene]-7'-carboxylic acid;2-methoxyethanamine?

The IUPAC name of (3'R,4S,6'R,7'S,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-16(25),17,19(24)-triene]-7'-carboxylic acid;2-methoxyethanamine (CID 162091266) is (3'R,4S,6'R,7'S,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-16(25),17,19(24)-triene]-7'-carboxylic acid;2-methoxyethanamine.

What is the SMILES notation for (3'R,4S,6'R,7'S,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-16(25),17,19(24)-triene]-7'-carboxylic acid;2-methoxyethanamine?

The canonical SMILES for (3'R,4S,6'R,7'S,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-16(25),17,19(24)-triene]-7'-carboxylic acid;2-methoxyethanamine is COCCN.C[C@@H]1[C@@H](C)CCC[C@H](C(=O)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'R,4S,6'R,7'S,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-16(25),17,19(24)-triene]-7'-carboxylic acid;2-methoxyethanamine?

The InChIKey is ZDQJQDFZQNGRGQ-JCOIZEAFSA-N. The full InChI is InChI=1S/C33H41ClN2O6S.C3H9NO/c1-20-5-3-7-27(32(38)39)26-11-8-24(26)17-36-18-33(14-4-6-22-15-25(34)10-12-28(22)33)19-42-30-13-9-23(16-29(30)36)31(37)35-43(40,41)21(20)2;1-5-3-2-4/h9-10,12-13,15-16,20-21,24,26-27H,3-8,11,14,17-19H2,1-2H3,(H,35,37)(H,38,39);2-4H2,1H3/t20-,21+,24-,26+,27-,33-;/m0./s1.

What are the key properties of (3'R,4S,6'R,7'S,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-16(25),17,19(24)-triene]-7'-carboxylic acid;2-methoxyethanamine?

(3'R,4S,6'R,7'S,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-16(25),17,19(24)-triene]-7'-carboxylic acid;2-methoxyethanamine has a molecular weight of 704.33 g/mol, XLogP of 5.40, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3'R,4S,6'R,7'S,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-16(25),17,19(24)-triene]-7'-carboxylic acid;2-methoxyethanamine is sourced from PubChem (CID 162091266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).