(2R,4aR,9aR)-7-[(E)-2-[3-[2-(dimethylamino)ethyl]-4-methoxy-1-methylindol-6-yl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol;(2R,4aR,9aR)-7-[(E)-2-[3-[(dimethylamino)methyl]-4-methoxy-1-methylindol-6-yl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol;(2R,4aR,9aR)-7-[(E)-2-(3-fluoro-4-methoxy-1-methylindol-6-yl)ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol;(2R,4aR,9aR)-7-[(E)-2-[4-methoxy-1-methyl-3-(1H-pyrazol-5-yl)indol-6-yl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol;(2R,4aR,9aR)-7-[(E)-2-[4-methoxy-1-methyl-3-(1,3-thiazol-5-yl)indol-6-yl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol

C153H183FN10O20S — CID 159366435

IUPAC(2R,4aR,9aR)-7-[(E)-2-[3-[2-(dimethylamino)ethyl]-4-methoxy-1-methylindol-6-yl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol;(2R,4aR,9aR)-7-[(E)-2-[3-[(dimethylamino)methyl]-4-methoxy-1-methylindol-6-yl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol;(2R,4aR,9aR)-7-[(E)-2-(3-fluoro-4-methoxy-1-methylindol-6-yl)ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol;(2R,4aR,9aR)-7-[(E)-2-[4-methoxy-1-methyl-3-(1H-pyrazol-5-yl)indol-6-yl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol;(2R,4aR,9aR)-7-[(E)-2-[4-methoxy-1-methyl-3-(1,3-thiazol-5-yl)indol-6-yl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol
SMILESCOc1cc(/C=C/c2cc(O)c3c(c2)C[C@@H]2C(C)(C)[C@H](O)CC[C@@]2(C)O3)cc2c1c(-c1ccn[nH]1)cn2C.COc1cc(/C=C/c2cc(O)c3c(c2)C[C@@H]2C(C)(C)[C@H](O)CC[C@@]2(C)O3)cc2c1c(-c1cncs1)cn2C.COc1cc(/C=C/c2cc(O)c3c(c2)C[C@@H]2C(C)(C)[C@H](O)CC[C@@]2(C)O3)cc2c1c(CCN(C)C)cn2C.COc1cc(/C=C/c2cc(O)c3c(c2)C[C@@H]2C(C)(C)[C@H](O)CC[C@@]2(C)O3)cc2c1c(CN(C)C)cn2C.COc1cc(/C=C/c2cc(O)c3c(c2)C[C@@H]2C(C)(C)[C@H](O)CC[C@@]2(C)O3)cc2c1c(F)cn2C
InChIInChI=1S/C32H42N2O4.C31H35N3O4.C31H34N2O4S.C31H40N2O4.C28H32FNO4/c1-31(2)27-18-23-14-20(16-25(35)30(23)38-32(27,3)12-10-28(31)36)8-9-21-15-24-29(26(17-21)37-7)22(19-34(24)6)11-13-33(4)5;1-30(2)26-16-20-12-18(14-24(35)29(20)38-31(26,3)10-8-27(30)36)6-7-19-13-23-28(25(15-19)37-5)21(17-34(23)4)22-9-11-32-33-22;1-30(2)26-14-20-10-18(12-23(34)29(20)37-31(26,3)9-8-27(30)35)6-7-19-11-22-28(24(13-19)36-5)21(16-33(22)4)25-15-32-17-38-25;1-30(2)26-16-21-12-19(14-24(34)29(21)37-31(26,3)11-10-27(30)35)8-9-20-13-23-28(25(15-20)36-7)22(17-32(4)5)18-33(23)6;1-27(2)23-14-18-10-16(12-21(31)26(18)34-28(23,3)9-8-24(27)32)6-7-17-11-20-25(22(13-17)33-5)19(29)15-30(20)4/h8-9,14-17,19,27-28,35-36H,10-13,18H2,1-7H3;6-7,9,11-15,17,26-27,35-36H,8,10,16H2,1-5H3,(H,32,33);6-7,10-13,15-17,26-27,34-35H,8-9,14H2,1-5H3;8-9,12-15,18,26-27,34-35H,10-11,16-17H2,1-7H3;6-7,10-13,15,23-24,31-32H,8-9,14H2,1-5H3/b9-8+;2*7-6+;9-8+;7-6+/t27-,28-,32-;3*26-,27-,31-;23-,24-,28-/m11111/s1
InChIKeyLJEOBGVHTPUOSP-ILIIBMIXSA-N
MW2533.26 g/mol
LogP29.59
Rot. Bonds22

About (2R,4aR,9aR)-7-[(E)-2-[3-[2-(dimethylamino)ethyl]-4-methoxy-1-methylindol-6-yl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol;(2R,4aR,9aR)-7-[(E)-2-[3-[(dimethylamino)methyl]-4-methoxy-1-methylindol-6-yl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol;(2R,4aR,9aR)-7-[(E)-2-(3-fluoro-4-methoxy-1-methylindol-6-yl)ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol;(2R,4aR,9aR)-7-[(E)-2-[4-methoxy-1-methyl-3-(1H-pyrazol-5-yl)indol-6-yl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol;(2R,4aR,9aR)-7-[(E)-2-[4-methoxy-1-methyl-3-(1,3-thiazol-5-yl)indol-6-yl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol

(2R,4aR,9aR)-7-[(E)-2-[3-[2-(dimethylamino)ethyl]-4-methoxy-1-methylindol-6-yl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol;(2R,4aR,9aR)-7-[(E)-2-[3-[(dimethylamino)methyl]-4-methoxy-1-methylindol-6-yl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol;(2R,4aR,9aR)-7-[(E)-2-(3-fluoro-4-methoxy-1-methylindol-6-yl)ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol;(2R,4aR,9aR)-7-[(E)-2-[4-methoxy-1-methyl-3-(1H-pyrazol-5-yl)indol-6-yl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol;(2R,4aR,9aR)-7-[(E)-2-[4-methoxy-1-methyl-3-(1,3-thiazol-5-yl)indol-6-yl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol (PubChem CID 159366435) has the molecular formula C153H183FN10O20S and a molecular weight of 2533.26 g/mol. Its IUPAC name is (2R,4aR,9aR)-7-[(E)-2-[3-[2-(dimethylamino)ethyl]-4-methoxy-1-methylindol-6-yl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol;(2R,4aR,9aR)-7-[(E)-2-[3-[(dimethylamino)methyl]-4-methoxy-1-methylindol-6-yl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol;(2R,4aR,9aR)-7-[(E)-2-(3-fluoro-4-methoxy-1-methylindol-6-yl)ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol;(2R,4aR,9aR)-7-[(E)-2-[4-methoxy-1-methyl-3-(1H-pyrazol-5-yl)indol-6-yl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol;(2R,4aR,9aR)-7-[(E)-2-[4-methoxy-1-methyl-3-(1,3-thiazol-5-yl)indol-6-yl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol.

Molecular Properties

Compound Name(2R,4aR,9aR)-7-[(E)-2-[3-[2-(dimethylamino)ethyl]-4-methoxy-1-methylindol-6-yl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol;(2R,4aR,9aR)-7-[(E)-2-[3-[(dimethylamino)methyl]-4-methoxy-1-methylindol-6-yl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol;(2R,4aR,9aR)-7-[(E)-2-(3-fluoro-4-methoxy-1-methylindol-6-yl)ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol;(2R,4aR,9aR)-7-[(E)-2-[4-methoxy-1-methyl-3-(1H-pyrazol-5-yl)indol-6-yl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol;(2R,4aR,9aR)-7-[(E)-2-[4-methoxy-1-methyl-3-(1,3-thiazol-5-yl)indol-6-yl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol
PubChem CID159366435
Molecular FormulaC153H183FN10O20S
Molecular Weight2533.26 g/mol
Exact Mass2531.33
IUPAC Name(2R,4aR,9aR)-7-[(E)-2-[3-[2-(dimethylamino)ethyl]-4-methoxy-1-methylindol-6-yl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol;(2R,4aR,9aR)-7-[(E)-2-[3-[(dimethylamino)methyl]-4-methoxy-1-methylindol-6-yl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol;(2R,4aR,9aR)-7-[(E)-2-(3-fluoro-4-methoxy-1-methylindol-6-yl)ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol;(2R,4aR,9aR)-7-[(E)-2-[4-methoxy-1-methyl-3-(1H-pyrazol-5-yl)indol-6-yl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol;(2R,4aR,9aR)-7-[(E)-2-[4-methoxy-1-methyl-3-(1,3-thiazol-5-yl)indol-6-yl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol
SMILESCOc1cc(/C=C/c2cc(O)c3c(c2)C[C@@H]2C(C)(C)[C@H](O)CC[C@@]2(C)O3)cc2c1c(-c1ccn[nH]1)cn2C.COc1cc(/C=C/c2cc(O)c3c(c2)C[C@@H]2C(C)(C)[C@H](O)CC[C@@]2(C)O3)cc2c1c(-c1cncs1)cn2C.COc1cc(/C=C/c2cc(O)c3c(c2)C[C@@H]2C(C)(C)[C@H](O)CC[C@@]2(C)O3)cc2c1c(CCN(C)C)cn2C.COc1cc(/C=C/c2cc(O)c3c(c2)C[C@@H]2C(C)(C)[C@H](O)CC[C@@]2(C)O3)cc2c1c(CN(C)C)cn2C.COc1cc(/C=C/c2cc(O)c3c(c2)C[C@@H]2C(C)(C)[C@H](O)CC[C@@]2(C)O3)cc2c1c(F)cn2C
InChIInChI=1S/C32H42N2O4.C31H35N3O4.C31H34N2O4S.C31H40N2O4.C28H32FNO4/c1-31(2)27-18-23-14-20(16-25(35)30(23)38-32(27,3)12-10-28(31)36)8-9-21-15-24-29(26(17-21)37-7)22(19-34(24)6)11-13-33(4)5;1-30(2)26-16-20-12-18(14-24(35)29(20)38-31(26,3)10-8-27(30)36)6-7-19-13-23-28(25(15-19)37-5)21(17-34(23)4)22-9-11-32-33-22;1-30(2)26-14-20-10-18(12-23(34)29(20)37-31(26,3)9-8-27(30)35)6-7-19-11-22-28(24(13-19)36-5)21(16-33(22)4)25-15-32-17-38-25;1-30(2)26-16-21-12-19(14-24(34)29(21)37-31(26,3)11-10-27(30)35)8-9-20-13-23-28(25(15-20)36-7)22(17-32(4)5)18-33(23)6;1-27(2)23-14-18-10-16(12-21(31)26(18)34-28(23,3)9-8-24(27)32)6-7-17-11-20-25(22(13-17)33-5)19(29)15-30(20)4/h8-9,14-17,19,27-28,35-36H,10-13,18H2,1-7H3;6-7,9,11-15,17,26-27,35-36H,8,10,16H2,1-5H3,(H,32,33);6-7,10-13,15-17,26-27,34-35H,8-9,14H2,1-5H3;8-9,12-15,18,26-27,34-35H,10-11,16-17H2,1-7H3;6-7,10-13,15,23-24,31-32H,8-9,14H2,1-5H3/b9-8+;2*7-6+;9-8+;7-6+/t27-,28-,32-;3*26-,27-,31-;23-,24-,28-/m11111/s1
InChIKeyLJEOBGVHTPUOSP-ILIIBMIXSA-N
XLogP29.59
TPSA367.30 Ų
H-Bond Donors11
H-Bond Acceptors30
Rotatable Bonds22
Heavy Atoms185
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002533.26
LogP ≤ 529.59
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze (2R,4aR,9aR)-7-[(E)-2-[3-[2-(dimethylamino)ethyl]-4-methoxy-1-methylindol-6-yl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol;(2R,4aR,9aR)-7-[(E)-2-[3-[(dimethylamino)methyl]-4-methoxy-1-methylindol-6-yl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol;(2R,4aR,9aR)-7-[(E)-2-(3-fluoro-4-methoxy-1-methylindol-6-yl)ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol;(2R,4aR,9aR)-7-[(E)-2-[4-methoxy-1-methyl-3-(1H-pyrazol-5-yl)indol-6-yl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol;(2R,4aR,9aR)-7-[(E)-2-[4-methoxy-1-methyl-3-(1,3-thiazol-5-yl)indol-6-yl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol with MolForge

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Related Compounds

(2R,4aR,9aR)-7-[(E)-2-[3-(1H-indazol-4-yl)-4-methoxy-1-methylindol-6-yl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol
CID 89834334
8-(1,3-benzothiazol-5-yl)-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-ol;8-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-ol;8-(1H-indazol-6-yl)-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-ol;8-(1H-indol-5-yl)-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-ol;8-(1H-indol-6-yl)-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-ol;8-(1-methylindazol-5-yl)-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-ol;8-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-ol;8-quinolin-6-yl-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-ol
CID 159363605
6-[(E)-2-[(7R,8aR,10aR)-7-hydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-2-(3-methylbut-2-enyl)-1H-indol-4-ol;6-[(E)-2-[(7R,8aR,10aR)-7-hydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-3-(3-methylbut-2-enyl)-1H-indol-4-ol;6-[(E)-2-[(7R,8aR,10aR)-7-hydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-1-methylindol-4-ol;(2R,4aR,9aR)-5-methoxy-7-[(E)-2-(4-methoxy-1-methylindol-6-yl)ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol;(2R,4aR,9aR)-7-[(E)-2-(4-methoxy-1-methylindol-6-yl)ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol
CID 160291622
(2R,4aR,9aR)-7-[(E)-2-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methoxy-1H-indol-6-yl]ethenyl]-5-methoxy-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol;(2R,4aR,9aR)-7-[(E)-2-(4-hydroxy-1H-indol-6-yl)ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol;6-[(E)-2-[(7R,8aR,10aR)-7-hydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-1H-indol-4-ol;6-[(E)-2-[(7R,8aR,10aR)-7-hydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-1H-indol-4-ol;(2R,4aR,9aR)-5-methoxy-7-[(E)-2-(4-methoxy-1H-indol-6-yl)ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol
CID 160543329
(2R,4aR,9aR)-7-[(E)-2-[3-(4-fluorophenyl)-4-methoxy-1-methylindol-6-yl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol;(2R,4aR,9aR)-7-[(E)-2-[4-methoxy-1-methyl-3-(2-methylindazol-4-yl)indol-6-yl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol;(2R,4aR,9aR)-7-[(E)-2-(4-methoxy-1-methyl-3-phenylindol-6-yl)ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol
CID 160803629

Frequently Asked Questions

What is the IUPAC name of (2R,4aR,9aR)-7-[(E)-2-[3-[2-(dimethylamino)ethyl]-4-methoxy-1-methylindol-6-yl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol;(2R,4aR,9aR)-7-[(E)-2-[3-[(dimethylamino)methyl]-4-methoxy-1-methylindol-6-yl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol;(2R,4aR,9aR)-7-[(E)-2-(3-fluoro-4-methoxy-1-methylindol-6-yl)ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol;(2R,4aR,9aR)-7-[(E)-2-[4-methoxy-1-methyl-3-(1H-pyrazol-5-yl)indol-6-yl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol;(2R,4aR,9aR)-7-[(E)-2-[4-methoxy-1-methyl-3-(1,3-thiazol-5-yl)indol-6-yl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol?
The IUPAC name of (2R,4aR,9aR)-7-[(E)-2-[3-[2-(dimethylamino)ethyl]-4-methoxy-1-methylindol-6-yl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol;(2R,4aR,9aR)-7-[(E)-2-[3-[(dimethylamino)methyl]-4-methoxy-1-methylindol-6-yl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol;(2R,4aR,9aR)-7-[(E)-2-(3-fluoro-4-methoxy-1-methylindol-6-yl)ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol;(2R,4aR,9aR)-7-[(E)-2-[4-methoxy-1-methyl-3-(1H-pyrazol-5-yl)indol-6-yl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol;(2R,4aR,9aR)-7-[(E)-2-[4-methoxy-1-methyl-3-(1,3-thiazol-5-yl)indol-6-yl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol (CID 159366435) is (2R,4aR,9aR)-7-[(E)-2-[3-[2-(dimethylamino)ethyl]-4-methoxy-1-methylindol-6-yl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol;(2R,4aR,9aR)-7-[(E)-2-[3-[(dimethylamino)methyl]-4-methoxy-1-methylindol-6-yl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol;(2R,4aR,9aR)-7-[(E)-2-(3-fluoro-4-methoxy-1-methylindol-6-yl)ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol;(2R,4aR,9aR)-7-[(E)-2-[4-methoxy-1-methyl-3-(1H-pyrazol-5-yl)indol-6-yl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol;(2R,4aR,9aR)-7-[(E)-2-[4-methoxy-1-methyl-3-(1,3-thiazol-5-yl)indol-6-yl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol.
What is the SMILES notation for (2R,4aR,9aR)-7-[(E)-2-[3-[2-(dimethylamino)ethyl]-4-methoxy-1-methylindol-6-yl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol;(2R,4aR,9aR)-7-[(E)-2-[3-[(dimethylamino)methyl]-4-methoxy-1-methylindol-6-yl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol;(2R,4aR,9aR)-7-[(E)-2-(3-fluoro-4-methoxy-1-methylindol-6-yl)ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol;(2R,4aR,9aR)-7-[(E)-2-[4-methoxy-1-methyl-3-(1H-pyrazol-5-yl)indol-6-yl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol;(2R,4aR,9aR)-7-[(E)-2-[4-methoxy-1-methyl-3-(1,3-thiazol-5-yl)indol-6-yl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol?
The canonical SMILES for (2R,4aR,9aR)-7-[(E)-2-[3-[2-(dimethylamino)ethyl]-4-methoxy-1-methylindol-6-yl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol;(2R,4aR,9aR)-7-[(E)-2-[3-[(dimethylamino)methyl]-4-methoxy-1-methylindol-6-yl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol;(2R,4aR,9aR)-7-[(E)-2-(3-fluoro-4-methoxy-1-methylindol-6-yl)ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol;(2R,4aR,9aR)-7-[(E)-2-[4-methoxy-1-methyl-3-(1H-pyrazol-5-yl)indol-6-yl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol;(2R,4aR,9aR)-7-[(E)-2-[4-methoxy-1-methyl-3-(1,3-thiazol-5-yl)indol-6-yl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol is COc1cc(/C=C/c2cc(O)c3c(c2)C[C@@H]2C(C)(C)[C@H](O)CC[C@@]2(C)O3)cc2c1c(-c1ccn[nH]1)cn2C.COc1cc(/C=C/c2cc(O)c3c(c2)C[C@@H]2C(C)(C)[C@H](O)CC[C@@]2(C)O3)cc2c1c(-c1cncs1)cn2C.COc1cc(/C=C/c2cc(O)c3c(c2)C[C@@H]2C(C)(C)[C@H](O)CC[C@@]2(C)O3)cc2c1c(CCN(C)C)cn2C.COc1cc(/C=C/c2cc(O)c3c(c2)C[C@@H]2C(C)(C)[C@H](O)CC[C@@]2(C)O3)cc2c1c(CN(C)C)cn2C.COc1cc(/C=C/c2cc(O)c3c(c2)C[C@@H]2C(C)(C)[C@H](O)CC[C@@]2(C)O3)cc2c1c(F)cn2C.
What is the InChIKey of (2R,4aR,9aR)-7-[(E)-2-[3-[2-(dimethylamino)ethyl]-4-methoxy-1-methylindol-6-yl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol;(2R,4aR,9aR)-7-[(E)-2-[3-[(dimethylamino)methyl]-4-methoxy-1-methylindol-6-yl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol;(2R,4aR,9aR)-7-[(E)-2-(3-fluoro-4-methoxy-1-methylindol-6-yl)ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol;(2R,4aR,9aR)-7-[(E)-2-[4-methoxy-1-methyl-3-(1H-pyrazol-5-yl)indol-6-yl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol;(2R,4aR,9aR)-7-[(E)-2-[4-methoxy-1-methyl-3-(1,3-thiazol-5-yl)indol-6-yl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol?
The InChIKey is LJEOBGVHTPUOSP-ILIIBMIXSA-N. The full InChI is InChI=1S/C32H42N2O4.C31H35N3O4.C31H34N2O4S.C31H40N2O4.C28H32FNO4/c1-31(2)27-18-23-14-20(16-25(35)30(23)38-32(27,3)12-10-28(31)36)8-9-21-15-24-29(26(17-21)37-7)22(19-34(24)6)11-13-33(4)5;1-30(2)26-16-20-12-18(14-24(35)29(20)38-31(26,3)10-8-27(30)36)6-7-19-13-23-28(25(15-19)37-5)21(17-34(23)4)22-9-11-32-33-22;1-30(2)26-14-20-10-18(12-23(34)29(20)37-31(26,3)9-8-27(30)35)6-7-19-11-22-28(24(13-19)36-5)21(16-33(22)4)25-15-32-17-38-25;1-30(2)26-16-21-12-19(14-24(34)29(21)37-31(26,3)11-10-27(30)35)8-9-20-13-23-28(25(15-20)36-7)22(17-32(4)5)18-33(23)6;1-27(2)23-14-18-10-16(12-21(31)26(18)34-28(23,3)9-8-24(27)32)6-7-17-11-20-25(22(13-17)33-5)19(29)15-30(20)4/h8-9,14-17,19,27-28,35-36H,10-13,18H2,1-7H3;6-7,9,11-15,17,26-27,35-36H,8,10,16H2,1-5H3,(H,32,33);6-7,10-13,15-17,26-27,34-35H,8-9,14H2,1-5H3;8-9,12-15,18,26-27,34-35H,10-11,16-17H2,1-7H3;6-7,10-13,15,23-24,31-32H,8-9,14H2,1-5H3/b9-8+;2*7-6+;9-8+;7-6+/t27-,28-,32-;3*26-,27-,31-;23-,24-,28-/m11111/s1.
What are the key properties of (2R,4aR,9aR)-7-[(E)-2-[3-[2-(dimethylamino)ethyl]-4-methoxy-1-methylindol-6-yl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol;(2R,4aR,9aR)-7-[(E)-2-[3-[(dimethylamino)methyl]-4-methoxy-1-methylindol-6-yl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol;(2R,4aR,9aR)-7-[(E)-2-(3-fluoro-4-methoxy-1-methylindol-6-yl)ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol;(2R,4aR,9aR)-7-[(E)-2-[4-methoxy-1-methyl-3-(1H-pyrazol-5-yl)indol-6-yl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol;(2R,4aR,9aR)-7-[(E)-2-[4-methoxy-1-methyl-3-(1,3-thiazol-5-yl)indol-6-yl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol?
(2R,4aR,9aR)-7-[(E)-2-[3-[2-(dimethylamino)ethyl]-4-methoxy-1-methylindol-6-yl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol;(2R,4aR,9aR)-7-[(E)-2-[3-[(dimethylamino)methyl]-4-methoxy-1-methylindol-6-yl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol;(2R,4aR,9aR)-7-[(E)-2-(3-fluoro-4-methoxy-1-methylindol-6-yl)ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol;(2R,4aR,9aR)-7-[(E)-2-[4-methoxy-1-methyl-3-(1H-pyrazol-5-yl)indol-6-yl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol;(2R,4aR,9aR)-7-[(E)-2-[4-methoxy-1-methyl-3-(1,3-thiazol-5-yl)indol-6-yl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol has a molecular weight of 2533.26 g/mol, XLogP of 29.59, 22 rotatable bonds, 11 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aR,9aR)-7-[(E)-2-[3-[2-(dimethylamino)ethyl]-4-methoxy-1-methylindol-6-yl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol;(2R,4aR,9aR)-7-[(E)-2-[3-[(dimethylamino)methyl]-4-methoxy-1-methylindol-6-yl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol;(2R,4aR,9aR)-7-[(E)-2-(3-fluoro-4-methoxy-1-methylindol-6-yl)ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol;(2R,4aR,9aR)-7-[(E)-2-[4-methoxy-1-methyl-3-(1H-pyrazol-5-yl)indol-6-yl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol;(2R,4aR,9aR)-7-[(E)-2-[4-methoxy-1-methyl-3-(1,3-thiazol-5-yl)indol-6-yl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol is sourced from PubChem (CID 159366435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).