2-[(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-ethyl-13'-methylidene-13',15'-dioxospiro[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-(2-methoxyethyl)acetamide;2-[(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-ethyl-13'-methylidene-13',15'-dioxospiro[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-pyridin-4-ylacetamide;ethyl 2-[(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-ethyl-13'-methylidene-13',15'-dioxospiro[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]oxyacetate

C115H144Cl3N9O17S3 — CID 157086537

IUPAC2-[(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-ethyl-13'-methylidene-13',15'-dioxospiro[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-(2-methoxyethyl)acetamide;2-[(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-ethyl-13'-methylidene-13',15'-dioxospiro[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-pyridin-4-ylacetamide;ethyl 2-[(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-ethyl-13'-methylidene-13',15'-dioxospiro[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]oxyacetate
SMILESC=S1(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@H](OCC(=O)NCCOC)/C=C/CC[C@H]1CC)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.C=S1(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@H](OCC(=O)Nc2ccncc2)/C=C/CC[C@H]1CC)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.C=S1(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@H](OCC(=O)OCC)/C=C/CC[C@H]1CC)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
InChIInChI=1S/C40H47ClN4O5S.C38H50ClN3O6S.C37H47ClN2O6S/c1-3-32-8-4-5-9-36(49-24-38(46)43-31-16-19-42-20-17-31)33-13-10-29(33)23-45-25-40(18-6-7-27-21-30(41)12-14-34(27)40)26-50-37-15-11-28(22-35(37)45)39(47)44-51(32,2)48;1-4-30-9-5-6-10-34(47-23-36(43)40-18-19-46-2)31-14-11-28(31)22-42-24-38(17-7-8-26-20-29(39)13-15-32(26)38)25-48-35-16-12-27(21-33(35)42)37(44)41-49(30,3)45;1-4-29-10-6-7-11-33(45-22-35(41)44-5-2)30-15-12-27(30)21-40-23-37(18-8-9-25-19-28(38)14-16-31(25)37)24-46-34-17-13-26(20-32(34)40)36(42)39-47(29,3)43/h5,9,11-12,14-17,19-22,29,32-33,36H,2-4,6-8,10,13,18,23-26H2,1H3,(H,42,43,46)(H,44,47,48);6,10,12-13,15-16,20-21,28,30-31,34H,3-5,7-9,11,14,17-19,22-25H2,1-2H3,(H,40,43)(H,41,44,45);7,11,13-14,16-17,19-20,27,29-30,33H,3-6,8-10,12,15,18,21-24H2,1-2H3,(H,39,42,43)/b9-5+;10-6+;11-7+/t29-,32+,33+,36-,40-,51?;28-,30+,31+,34-,38-,49?;27-,29+,30+,33-,37-,47?/m000/s1
InChIKeyAEDOWNSRRMFUEM-WZAYFKKNSA-N
MW2127.02 g/mol
LogP18.50
Rot. Bonds17

About 2-[(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-ethyl-13'-methylidene-13',15'-dioxospiro[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-(2-methoxyethyl)acetamide;2-[(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-ethyl-13'-methylidene-13',15'-dioxospiro[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-pyridin-4-ylacetamide;ethyl 2-[(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-ethyl-13'-methylidene-13',15'-dioxospiro[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]oxyacetate

2-[(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-ethyl-13'-methylidene-13',15'-dioxospiro[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-(2-methoxyethyl)acetamide;2-[(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-ethyl-13'-methylidene-13',15'-dioxospiro[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-pyridin-4-ylacetamide;ethyl 2-[(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-ethyl-13'-methylidene-13',15'-dioxospiro[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]oxyacetate (PubChem CID 157086537) has the molecular formula C115H144Cl3N9O17S3 and a molecular weight of 2127.02 g/mol. Its IUPAC name is 2-[(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-ethyl-13'-methylidene-13',15'-dioxospiro[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-(2-methoxyethyl)acetamide;2-[(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-ethyl-13'-methylidene-13',15'-dioxospiro[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-pyridin-4-ylacetamide;ethyl 2-[(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-ethyl-13'-methylidene-13',15'-dioxospiro[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]oxyacetate.

Molecular Properties

Compound Name2-[(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-ethyl-13'-methylidene-13',15'-dioxospiro[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-(2-methoxyethyl)acetamide;2-[(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-ethyl-13'-methylidene-13',15'-dioxospiro[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-pyridin-4-ylacetamide;ethyl 2-[(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-ethyl-13'-methylidene-13',15'-dioxospiro[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]oxyacetate
PubChem CID157086537
Molecular FormulaC115H144Cl3N9O17S3
Molecular Weight2127.02 g/mol
Exact Mass2123.89
IUPAC Name2-[(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-ethyl-13'-methylidene-13',15'-dioxospiro[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-(2-methoxyethyl)acetamide;2-[(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-ethyl-13'-methylidene-13',15'-dioxospiro[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-pyridin-4-ylacetamide;ethyl 2-[(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-ethyl-13'-methylidene-13',15'-dioxospiro[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]oxyacetate
SMILESC=S1(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@H](OCC(=O)NCCOC)/C=C/CC[C@H]1CC)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.C=S1(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@H](OCC(=O)Nc2ccncc2)/C=C/CC[C@H]1CC)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.C=S1(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@H](OCC(=O)OCC)/C=C/CC[C@H]1CC)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
InChIInChI=1S/C40H47ClN4O5S.C38H50ClN3O6S.C37H47ClN2O6S/c1-3-32-8-4-5-9-36(49-24-38(46)43-31-16-19-42-20-17-31)33-13-10-29(33)23-45-25-40(18-6-7-27-21-30(41)12-14-34(27)40)26-50-37-15-11-28(22-35(37)45)39(47)44-51(32,2)48;1-4-30-9-5-6-10-34(47-23-36(43)40-18-19-46-2)31-14-11-28(31)22-42-24-38(17-7-8-26-20-29(39)13-15-32(26)38)25-48-35-16-12-27(21-33(35)42)37(44)41-49(30,3)45;1-4-29-10-6-7-11-33(45-22-35(41)44-5-2)30-15-12-27(30)21-40-23-37(18-8-9-25-19-28(38)14-16-31(25)37)24-46-34-17-13-26(20-32(34)40)36(42)39-47(29,3)43/h5,9,11-12,14-17,19-22,29,32-33,36H,2-4,6-8,10,13,18,23-26H2,1H3,(H,42,43,46)(H,44,47,48);6,10,12-13,15-16,20-21,28,30-31,34H,3-5,7-9,11,14,17-19,22-25H2,1-2H3,(H,40,43)(H,41,44,45);7,11,13-14,16-17,19-20,27,29-30,33H,3-6,8-10,12,15,18,21-24H2,1-2H3,(H,39,42,43)/b9-5+;10-6+;11-7+/t29-,32+,33+,36-,40-,51?;28-,30+,31+,34-,38-,49?;27-,29+,30+,33-,37-,47?/m000/s1
InChIKeyAEDOWNSRRMFUEM-WZAYFKKNSA-N
XLogP18.50
TPSA310.23 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds17
Heavy Atoms147
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002127.02
LogP ≤ 518.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-[(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-ethyl-13'-methylidene-13',15'-dioxospiro[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-(2-methoxyethyl)acetamide;2-[(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-ethyl-13'-methylidene-13',15'-dioxospiro[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-pyridin-4-ylacetamide;ethyl 2-[(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-ethyl-13'-methylidene-13',15'-dioxospiro[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]oxyacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-ethyl-13'-methylidene-13',15'-dioxospiro[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-(2-methoxyethyl)acetamide;2-[(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-ethyl-13'-methylidene-13',15'-dioxospiro[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-pyridin-4-ylacetamide;ethyl 2-[(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-ethyl-13'-methylidene-13',15'-dioxospiro[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]oxyacetate?
The IUPAC name of 2-[(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-ethyl-13'-methylidene-13',15'-dioxospiro[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-(2-methoxyethyl)acetamide;2-[(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-ethyl-13'-methylidene-13',15'-dioxospiro[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-pyridin-4-ylacetamide;ethyl 2-[(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-ethyl-13'-methylidene-13',15'-dioxospiro[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]oxyacetate (CID 157086537) is 2-[(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-ethyl-13'-methylidene-13',15'-dioxospiro[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-(2-methoxyethyl)acetamide;2-[(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-ethyl-13'-methylidene-13',15'-dioxospiro[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-pyridin-4-ylacetamide;ethyl 2-[(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-ethyl-13'-methylidene-13',15'-dioxospiro[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]oxyacetate.
What is the SMILES notation for 2-[(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-ethyl-13'-methylidene-13',15'-dioxospiro[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-(2-methoxyethyl)acetamide;2-[(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-ethyl-13'-methylidene-13',15'-dioxospiro[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-pyridin-4-ylacetamide;ethyl 2-[(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-ethyl-13'-methylidene-13',15'-dioxospiro[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]oxyacetate?
The canonical SMILES for 2-[(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-ethyl-13'-methylidene-13',15'-dioxospiro[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-(2-methoxyethyl)acetamide;2-[(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-ethyl-13'-methylidene-13',15'-dioxospiro[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-pyridin-4-ylacetamide;ethyl 2-[(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-ethyl-13'-methylidene-13',15'-dioxospiro[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]oxyacetate is C=S1(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@H](OCC(=O)NCCOC)/C=C/CC[C@H]1CC)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.C=S1(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@H](OCC(=O)Nc2ccncc2)/C=C/CC[C@H]1CC)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.C=S1(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@H](OCC(=O)OCC)/C=C/CC[C@H]1CC)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.
What is the InChIKey of 2-[(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-ethyl-13'-methylidene-13',15'-dioxospiro[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-(2-methoxyethyl)acetamide;2-[(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-ethyl-13'-methylidene-13',15'-dioxospiro[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-pyridin-4-ylacetamide;ethyl 2-[(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-ethyl-13'-methylidene-13',15'-dioxospiro[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]oxyacetate?
The InChIKey is AEDOWNSRRMFUEM-WZAYFKKNSA-N. The full InChI is InChI=1S/C40H47ClN4O5S.C38H50ClN3O6S.C37H47ClN2O6S/c1-3-32-8-4-5-9-36(49-24-38(46)43-31-16-19-42-20-17-31)33-13-10-29(33)23-45-25-40(18-6-7-27-21-30(41)12-14-34(27)40)26-50-37-15-11-28(22-35(37)45)39(47)44-51(32,2)48;1-4-30-9-5-6-10-34(47-23-36(43)40-18-19-46-2)31-14-11-28(31)22-42-24-38(17-7-8-26-20-29(39)13-15-32(26)38)25-48-35-16-12-27(21-33(35)42)37(44)41-49(30,3)45;1-4-29-10-6-7-11-33(45-22-35(41)44-5-2)30-15-12-27(30)21-40-23-37(18-8-9-25-19-28(38)14-16-31(25)37)24-46-34-17-13-26(20-32(34)40)36(42)39-47(29,3)43/h5,9,11-12,14-17,19-22,29,32-33,36H,2-4,6-8,10,13,18,23-26H2,1H3,(H,42,43,46)(H,44,47,48);6,10,12-13,15-16,20-21,28,30-31,34H,3-5,7-9,11,14,17-19,22-25H2,1-2H3,(H,40,43)(H,41,44,45);7,11,13-14,16-17,19-20,27,29-30,33H,3-6,8-10,12,15,18,21-24H2,1-2H3,(H,39,42,43)/b9-5+;10-6+;11-7+/t29-,32+,33+,36-,40-,51?;28-,30+,31+,34-,38-,49?;27-,29+,30+,33-,37-,47?/m000/s1.
What are the key properties of 2-[(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-ethyl-13'-methylidene-13',15'-dioxospiro[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-(2-methoxyethyl)acetamide;2-[(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-ethyl-13'-methylidene-13',15'-dioxospiro[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-pyridin-4-ylacetamide;ethyl 2-[(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-ethyl-13'-methylidene-13',15'-dioxospiro[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]oxyacetate?
2-[(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-ethyl-13'-methylidene-13',15'-dioxospiro[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-(2-methoxyethyl)acetamide;2-[(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-ethyl-13'-methylidene-13',15'-dioxospiro[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-pyridin-4-ylacetamide;ethyl 2-[(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-ethyl-13'-methylidene-13',15'-dioxospiro[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]oxyacetate has a molecular weight of 2127.02 g/mol, XLogP of 18.50, 17 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-ethyl-13'-methylidene-13',15'-dioxospiro[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-(2-methoxyethyl)acetamide;2-[(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-ethyl-13'-methylidene-13',15'-dioxospiro[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-pyridin-4-ylacetamide;ethyl 2-[(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-ethyl-13'-methylidene-13',15'-dioxospiro[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]oxyacetate is sourced from PubChem (CID 157086537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).