About (3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-[5-[3-(dimethylamino)azetidin-1-yl]-1,3-dioxan-2-yl]-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-16(25),17,19(24)-triene]-15'-one;(3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-[5-[3-(dimethylamino)azetidin-1-yl]-1,3-dioxan-2-yl]-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-16(25),17,19(24)-triene]-15'-one;(3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-[5-(dimethylamino)-1,3-dioxan-2-yl]-7',11',12'-trimethyl-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-16(25),17,19(24)-triene]-15'-one
(3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-[5-[3-(dimethylamino)azetidin-1-yl]-1,3-dioxan-2-yl]-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-16(25),17,19(24)-triene]-15'-one;(3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-[5-[3-(dimethylamino)azetidin-1-yl]-1,3-dioxan-2-yl]-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-16(25),17,19(24)-triene]-15'-one;(3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-[5-(dimethylamino)-1,3-dioxan-2-yl]-7',11',12'-trimethyl-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-16(25),17,19(24)-triene]-15'-one (PubChem CID 159364445) has the molecular formula C124H174Cl3N11O15S3
and a molecular weight of 2261.38 g/mol. Its IUPAC name is (3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-[5-[3-(dimethylamino)azetidin-1-yl]-1,3-dioxan-2-yl]-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-16(25),17,19(24)-triene]-15'-one;(3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-[5-[3-(dimethylamino)azetidin-1-yl]-1,3-dioxan-2-yl]-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-16(25),17,19(24)-triene]-15'-one;(3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-[5-(dimethylamino)-1,3-dioxan-2-yl]-7',11',12'-trimethyl-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-16(25),17,19(24)-triene]-15'-one.
Frequently Asked Questions
What is the IUPAC name of (3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-[5-[3-(dimethylamino)azetidin-1-yl]-1,3-dioxan-2-yl]-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-16(25),17,19(24)-triene]-15'-one;(3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-[5-[3-(dimethylamino)azetidin-1-yl]-1,3-dioxan-2-yl]-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-16(25),17,19(24)-triene]-15'-one;(3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-[5-(dimethylamino)-1,3-dioxan-2-yl]-7',11',12'-trimethyl-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-16(25),17,19(24)-triene]-15'-one?
The IUPAC name of (3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-[5-[3-(dimethylamino)azetidin-1-yl]-1,3-dioxan-2-yl]-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-16(25),17,19(24)-triene]-15'-one;(3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-[5-[3-(dimethylamino)azetidin-1-yl]-1,3-dioxan-2-yl]-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-16(25),17,19(24)-triene]-15'-one;(3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-[5-(dimethylamino)-1,3-dioxan-2-yl]-7',11',12'-trimethyl-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-16(25),17,19(24)-triene]-15'-one (CID 159364445) is (3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-[5-[3-(dimethylamino)azetidin-1-yl]-1,3-dioxan-2-yl]-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-16(25),17,19(24)-triene]-15'-one;(3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-[5-[3-(dimethylamino)azetidin-1-yl]-1,3-dioxan-2-yl]-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-16(25),17,19(24)-triene]-15'-one;(3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-[5-(dimethylamino)-1,3-dioxan-2-yl]-7',11',12'-trimethyl-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-16(25),17,19(24)-triene]-15'-one.
What is the SMILES notation for (3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-[5-[3-(dimethylamino)azetidin-1-yl]-1,3-dioxan-2-yl]-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-16(25),17,19(24)-triene]-15'-one;(3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-[5-[3-(dimethylamino)azetidin-1-yl]-1,3-dioxan-2-yl]-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-16(25),17,19(24)-triene]-15'-one;(3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-[5-(dimethylamino)-1,3-dioxan-2-yl]-7',11',12'-trimethyl-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-16(25),17,19(24)-triene]-15'-one?
The canonical SMILES for (3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-[5-[3-(dimethylamino)azetidin-1-yl]-1,3-dioxan-2-yl]-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-16(25),17,19(24)-triene]-15'-one;(3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-[5-[3-(dimethylamino)azetidin-1-yl]-1,3-dioxan-2-yl]-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-16(25),17,19(24)-triene]-15'-one;(3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-[5-(dimethylamino)-1,3-dioxan-2-yl]-7',11',12'-trimethyl-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-16(25),17,19(24)-triene]-15'-one is C=S1(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@H](C2OCC(N4CC(N(C)C)C4)CO2)CCC[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@@](C)(C2OCC(N(C)C)CO2)CCC[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@H](C2OCC(N4CC(N(C)C)C4)CO2)CCC[C@H](C)[C@H]1C)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.
What is the InChIKey of (3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-[5-[3-(dimethylamino)azetidin-1-yl]-1,3-dioxan-2-yl]-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-16(25),17,19(24)-triene]-15'-one;(3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-[5-[3-(dimethylamino)azetidin-1-yl]-1,3-dioxan-2-yl]-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-16(25),17,19(24)-triene]-15'-one;(3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-[5-(dimethylamino)-1,3-dioxan-2-yl]-7',11',12'-trimethyl-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-16(25),17,19(24)-triene]-15'-one?
The InChIKey is LIYINRZYPGSHGI-JFMMUWLQSA-N. The full InChI is InChI=1S/2C42H59ClN4O5S.C40H56ClN3O5S/c2*1-27-8-6-10-36(41-50-23-34(24-51-41)46-21-33(22-46)45(3)4)35-14-11-31(35)20-47-25-42(17-7-9-29-18-32(43)13-15-37(29)42)26-52-39-16-12-30(19-38(39)47)40(48)44-53(5,49)28(27)2;1-26-9-7-17-39(3,38-47-22-32(23-48-38)43(4)5)33-14-11-30(33)21-44-24-40(18-8-10-28-19-31(41)13-15-34(28)40)25-49-36-16-12-29(20-35(36)44)37(45)42-50(6,46)27(26)2/h2*12-13,15-16,18-19,27-28,31,33-36,41H,5-11,14,17,20-26H2,1-4H3,(H,44,48,49);12-13,15-16,19-20,26-27,30,32-33,38H,6-11,14,17-18,21-25H2,1-5H3,(H,42,45,46)/t27-,28+,31-,34?,35+,36+,41?,42-,53?;27-,28+,31-,34?,35+,36-,41?,42-,53?;26-,27+,30-,32?,33+,38?,39-,40-,50?/m000/s1.
What are the key properties of (3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-[5-[3-(dimethylamino)azetidin-1-yl]-1,3-dioxan-2-yl]-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-16(25),17,19(24)-triene]-15'-one;(3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-[5-[3-(dimethylamino)azetidin-1-yl]-1,3-dioxan-2-yl]-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-16(25),17,19(24)-triene]-15'-one;(3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-[5-(dimethylamino)-1,3-dioxan-2-yl]-7',11',12'-trimethyl-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-16(25),17,19(24)-triene]-15'-one?
(3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-[5-[3-(dimethylamino)azetidin-1-yl]-1,3-dioxan-2-yl]-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-16(25),17,19(24)-triene]-15'-one;(3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-[5-[3-(dimethylamino)azetidin-1-yl]-1,3-dioxan-2-yl]-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-16(25),17,19(24)-triene]-15'-one;(3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-[5-(dimethylamino)-1,3-dioxan-2-yl]-7',11',12'-trimethyl-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-16(25),17,19(24)-triene]-15'-one has a molecular weight of 2261.38 g/mol, XLogP of 18.74, 8 rotatable bonds, 3 hydrogen bond donors, and 23 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-7'-[5-[3-(dimethylamino)azetidin-1-yl]-1,3-dioxan-2-yl]-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-16(25),17,19(24)-triene]-15'-one;(3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-[5-[3-(dimethylamino)azetidin-1-yl]-1,3-dioxan-2-yl]-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-16(25),17,19(24)-triene]-15'-one;(3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-[5-(dimethylamino)-1,3-dioxan-2-yl]-7',11',12'-trimethyl-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-16(25),17,19(24)-triene]-15'-one is sourced from PubChem (CID 159364445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).