(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-(1,3-dithian-2-yl)-7'-hydroxy-11',12'-dimethyl-13'-methylidene-13'-oxospiro[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]-15'-one;(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-13',13'-dioxo-7'-(2-oxo-2-piperidin-1-ylethyl)spiro[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]-15'-one;bis((3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-13'-methylidene-13'-oxo-7'-(2-oxo-2-piperidin-1-ylethyl)spiro[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]-15'-one)
C156H201Cl4N11O20S6 — CID 158082421
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-(1,3-dithian-2-yl)-7'-hydroxy-11',12'-dimethyl-13'-methylidene-13'-oxospiro[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]-15'-one;(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-13',13'-dioxo-7'-(2-oxo-2-piperidin-1-ylethyl)spiro[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]-15'-one;bis((3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-13'-methylidene-13'-oxo-7'-(2-oxo-2-piperidin-1-ylethyl)spiro[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]-15'-one)
SMILESC=S1(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@](O)(C2SCCCS2)/C=C/C[C@H](C)[C@H]1C)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.C=S1(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@](O)(CC(=O)N2CCCCC2)/C=C/C[C@H](C)[C@H]1C)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.C=S1(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@](O)(CC(=O)N2CCCCC2)/C=C/C[C@H](C)[C@H]1C)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.C[C@@H]1[C@@H](C)C/C=C/[C@@](O)(CC(=O)N2CCCCC2)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O
InChIInChI=1S/2C40H52ClN3O5S.C39H50ClN3O6S.C37H47ClN2O4S3/c2*1-27-9-7-18-40(47,23-37(45)43-19-5-4-6-20-43)34-14-11-31(34)24-44-25-39(17-8-10-29-21-32(41)13-15-33(29)39)26-49-36-16-12-30(22-35(36)44)38(46)42-50(3,48)28(27)2;1-26-8-6-17-39(46,22-36(44)42-18-4-3-5-19-42)33-13-10-30(33)23-43-24-38(16-7-9-28-20-31(40)12-14-32(28)38)25-49-35-15-11-29(21-34(35)43)37(45)41-50(47,48)27(26)2;1-24-7-4-16-37(42,35-45-17-6-18-46-35)31-12-9-28(31)21-40-22-36(15-5-8-26-19-29(38)11-13-30(26)36)23-44-33-14-10-27(20-32(33)40)34(41)39-47(3,43)25(24)2/h2*7,12-13,15-16,18,21-22,27-28,31,34,47H,3-6,8-11,14,17,19-20,23-26H2,1-2H3,(H,42,46,48);6,11-12,14-15,17,20-21,26-27,30,33,46H,3-5,7-10,13,16,18-19,22-25H2,1-2H3,(H,41,45);4,10-11,13-14,16,19-20,24-25,28,31,35,42H,3,5-9,12,15,17-18,21-23H2,1-2H3,(H,39,41,43)/b2*18-7+;17-6+;16-4+/t2*27-,28+,31-,34+,39-,40-,50?;26-,27+,30-,33+,38-,39+;24-,25+,28-,31+,36-,37+,47?/m0000/s1
InChIKeyFNCPHEBMGUKXQI-FLMZMHOGSA-N
MW2884.59 g/mol
LogP25.77
Rot. Bonds7
About (3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-(1,3-dithian-2-yl)-7'-hydroxy-11',12'-dimethyl-13'-methylidene-13'-oxospiro[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]-15'-one;(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-13',13'-dioxo-7'-(2-oxo-2-piperidin-1-ylethyl)spiro[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]-15'-one;bis((3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-13'-methylidene-13'-oxo-7'-(2-oxo-2-piperidin-1-ylethyl)spiro[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]-15'-one)
(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-(1,3-dithian-2-yl)-7'-hydroxy-11',12'-dimethyl-13'-methylidene-13'-oxospiro[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]-15'-one;(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-13',13'-dioxo-7'-(2-oxo-2-piperidin-1-ylethyl)spiro[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]-15'-one;bis((3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-13'-methylidene-13'-oxo-7'-(2-oxo-2-piperidin-1-ylethyl)spiro[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]-15'-one) (PubChem CID 158082421) has the molecular formula C156H201Cl4N11O20S6 and a molecular weight of 2884.59 g/mol. Its IUPAC name is (3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-(1,3-dithian-2-yl)-7'-hydroxy-11',12'-dimethyl-13'-methylidene-13'-oxospiro[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]-15'-one;(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-13',13'-dioxo-7'-(2-oxo-2-piperidin-1-ylethyl)spiro[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]-15'-one;bis((3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-13'-methylidene-13'-oxo-7'-(2-oxo-2-piperidin-1-ylethyl)spiro[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]-15'-one).
Molecular Properties
| Compound Name | (3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-(1,3-dithian-2-yl)-7'-hydroxy-11',12'-dimethyl-13'-methylidene-13'-oxospiro[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]-15'-one;(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-13',13'-dioxo-7'-(2-oxo-2-piperidin-1-ylethyl)spiro[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]-15'-one;bis((3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-13'-methylidene-13'-oxo-7'-(2-oxo-2-piperidin-1-ylethyl)spiro[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]-15'-one) |
|---|---|
| PubChem CID | 158082421 |
| Molecular Formula | C156H201Cl4N11O20S6 |
| Molecular Weight | 2884.59 g/mol |
| Exact Mass | 2880.21 |
| IUPAC Name | (3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-(1,3-dithian-2-yl)-7'-hydroxy-11',12'-dimethyl-13'-methylidene-13'-oxospiro[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]-15'-one;(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-13',13'-dioxo-7'-(2-oxo-2-piperidin-1-ylethyl)spiro[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]-15'-one;bis((3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-13'-methylidene-13'-oxo-7'-(2-oxo-2-piperidin-1-ylethyl)spiro[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]-15'-one) |
| SMILES | C=S1(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@](O)(C2SCCCS2)/C=C/C[C@H](C)[C@H]1C)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.C=S1(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@](O)(CC(=O)N2CCCCC2)/C=C/C[C@H](C)[C@H]1C)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.C=S1(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@](O)(CC(=O)N2CCCCC2)/C=C/C[C@H](C)[C@H]1C)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.C[C@@H]1[C@@H](C)C/C=C/[C@@](O)(CC(=O)N2CCCCC2)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O |
| InChI | InChI=1S/2C40H52ClN3O5S.C39H50ClN3O6S.C37H47ClN2O4S3/c2*1-27-9-7-18-40(47,23-37(45)43-19-5-4-6-20-43)34-14-11-31(34)24-44-25-39(17-8-10-29-21-32(41)13-15-33(29)39)26-49-36-16-12-30(22-35(36)44)38(46)42-50(3,48)28(27)2;1-26-8-6-17-39(46,22-36(44)42-18-4-3-5-19-42)33-13-10-30(33)23-43-24-38(16-7-9-28-20-31(40)12-14-32(28)38)25-49-35-15-11-29(21-34(35)43)37(45)41-50(47,48)27(26)2;1-24-7-4-16-37(42,35-45-17-6-18-46-35)31-12-9-28(31)21-40-22-36(15-5-8-26-19-29(38)11-13-30(26)36)23-44-33-14-10-27(20-32(33)40)34(41)39-47(3,43)25(24)2/h2*7,12-13,15-16,18,21-22,27-28,31,34,47H,3-6,8-11,14,17,19-20,23-26H2,1-2H3,(H,42,46,48);6,11-12,14-15,17,20-21,26-27,30,33,46H,3-5,7-10,13,16,18-19,22-25H2,1-2H3,(H,41,45);4,10-11,13-14,16,19-20,24-25,28,31,35,42H,3,5-9,12,15,17-18,21-23H2,1-2H3,(H,39,41,43)/b2*18-7+;17-6+;16-4+/t2*27-,28+,31-,34+,39-,40-,50?;26-,27+,30-,33+,38-,39+;24-,25+,28-,31+,36-,37+,47?/m0000/s1 |
| InChIKey | FNCPHEBMGUKXQI-FLMZMHOGSA-N |
| XLogP | 25.77 |
| TPSA | 393.48 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 26 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 197 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2884.59 |
| LogP ≤ 5 | 25.77 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 26 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of (3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-(1,3-dithian-2-yl)-7'-hydroxy-11',12'-dimethyl-13'-methylidene-13'-oxospiro[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]-15'-one;(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-13',13'-dioxo-7'-(2-oxo-2-piperidin-1-ylethyl)spiro[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]-15'-one;bis((3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-13'-methylidene-13'-oxo-7'-(2-oxo-2-piperidin-1-ylethyl)spiro[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]-15'-one)?
The IUPAC name of (3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-(1,3-dithian-2-yl)-7'-hydroxy-11',12'-dimethyl-13'-methylidene-13'-oxospiro[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]-15'-one;(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-13',13'-dioxo-7'-(2-oxo-2-piperidin-1-ylethyl)spiro[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]-15'-one;bis((3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-13'-methylidene-13'-oxo-7'-(2-oxo-2-piperidin-1-ylethyl)spiro[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]-15'-one) (CID 158082421) is (3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-(1,3-dithian-2-yl)-7'-hydroxy-11',12'-dimethyl-13'-methylidene-13'-oxospiro[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]-15'-one;(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-13',13'-dioxo-7'-(2-oxo-2-piperidin-1-ylethyl)spiro[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]-15'-one;bis((3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-13'-methylidene-13'-oxo-7'-(2-oxo-2-piperidin-1-ylethyl)spiro[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]-15'-one).
What is the SMILES notation for (3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-(1,3-dithian-2-yl)-7'-hydroxy-11',12'-dimethyl-13'-methylidene-13'-oxospiro[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]-15'-one;(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-13',13'-dioxo-7'-(2-oxo-2-piperidin-1-ylethyl)spiro[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]-15'-one;bis((3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-13'-methylidene-13'-oxo-7'-(2-oxo-2-piperidin-1-ylethyl)spiro[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]-15'-one)?
The canonical SMILES for (3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-(1,3-dithian-2-yl)-7'-hydroxy-11',12'-dimethyl-13'-methylidene-13'-oxospiro[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]-15'-one;(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-13',13'-dioxo-7'-(2-oxo-2-piperidin-1-ylethyl)spiro[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]-15'-one;bis((3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-13'-methylidene-13'-oxo-7'-(2-oxo-2-piperidin-1-ylethyl)spiro[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]-15'-one) is C=S1(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@](O)(C2SCCCS2)/C=C/C[C@H](C)[C@H]1C)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.C=S1(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@](O)(CC(=O)N2CCCCC2)/C=C/C[C@H](C)[C@H]1C)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.C=S1(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@](O)(CC(=O)N2CCCCC2)/C=C/C[C@H](C)[C@H]1C)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.C[C@@H]1[C@@H](C)C/C=C/[C@@](O)(CC(=O)N2CCCCC2)[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'R,8'E,11'S,12'R)-7-chloro-7'-(1,3-dithian-2-yl)-7'-hydroxy-11',12'-dimethyl-13'-methylidene-13'-oxospiro[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]-15'-one;(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-13',13'-dioxo-7'-(2-oxo-2-piperidin-1-ylethyl)spiro[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]-15'-one;bis((3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-13'-methylidene-13'-oxo-7'-(2-oxo-2-piperidin-1-ylethyl)spiro[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]-15'-one)?
The InChIKey is FNCPHEBMGUKXQI-FLMZMHOGSA-N. The full InChI is InChI=1S/2C40H52ClN3O5S.C39H50ClN3O6S.C37H47ClN2O4S3/c2*1-27-9-7-18-40(47,23-37(45)43-19-5-4-6-20-43)34-14-11-31(34)24-44-25-39(17-8-10-29-21-32(41)13-15-33(29)39)26-49-36-16-12-30(22-35(36)44)38(46)42-50(3,48)28(27)2;1-26-8-6-17-39(46,22-36(44)42-18-4-3-5-19-42)33-13-10-30(33)23-43-24-38(16-7-9-28-20-31(40)12-14-32(28)38)25-49-35-15-11-29(21-34(35)43)37(45)41-50(47,48)27(26)2;1-24-7-4-16-37(42,35-45-17-6-18-46-35)31-12-9-28(31)21-40-22-36(15-5-8-26-19-29(38)11-13-30(26)36)23-44-33-14-10-27(20-32(33)40)34(41)39-47(3,43)25(24)2/h2*7,12-13,15-16,18,21-22,27-28,31,34,47H,3-6,8-11,14,17,19-20,23-26H2,1-2H3,(H,42,46,48);6,11-12,14-15,17,20-21,26-27,30,33,46H,3-5,7-10,13,16,18-19,22-25H2,1-2H3,(H,41,45);4,10-11,13-14,16,19-20,24-25,28,31,35,42H,3,5-9,12,15,17-18,21-23H2,1-2H3,(H,39,41,43)/b2*18-7+;17-6+;16-4+/t2*27-,28+,31-,34+,39-,40-,50?;26-,27+,30-,33+,38-,39+;24-,25+,28-,31+,36-,37+,47?/m0000/s1.
What are the key properties of (3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-(1,3-dithian-2-yl)-7'-hydroxy-11',12'-dimethyl-13'-methylidene-13'-oxospiro[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]-15'-one;(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-13',13'-dioxo-7'-(2-oxo-2-piperidin-1-ylethyl)spiro[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]-15'-one;bis((3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-13'-methylidene-13'-oxo-7'-(2-oxo-2-piperidin-1-ylethyl)spiro[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]-15'-one)?
(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-(1,3-dithian-2-yl)-7'-hydroxy-11',12'-dimethyl-13'-methylidene-13'-oxospiro[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]-15'-one;(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-13',13'-dioxo-7'-(2-oxo-2-piperidin-1-ylethyl)spiro[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]-15'-one;bis((3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-13'-methylidene-13'-oxo-7'-(2-oxo-2-piperidin-1-ylethyl)spiro[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]-15'-one) has a molecular weight of 2884.59 g/mol, XLogP of 25.77, 7 rotatable bonds, 8 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for (3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-(1,3-dithian-2-yl)-7'-hydroxy-11',12'-dimethyl-13'-methylidene-13'-oxospiro[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]-15'-one;(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-13',13'-dioxo-7'-(2-oxo-2-piperidin-1-ylethyl)spiro[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]-15'-one;bis((3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-13'-methylidene-13'-oxo-7'-(2-oxo-2-piperidin-1-ylethyl)spiro[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]-15'-one) is sourced from PubChem (CID 158082421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158082421 — identifiers, structure, computed properties (public domain)
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