(5R,7S,8S,11S,12S,13R,14S)-7-[3-(2,3-dihydro-1-benzofuran-6-yl)propyl]-13-ethyl-5-methyl-11-(methylamino)-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecane-7,8,12,14-tetrol;(5R,7S,8S,11S,12S,13R,14S)-13-ethyl-7-[3-(3-hydroxyphenyl)propyl]-5-methyl-11-(methylamino)-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecane-7,8,12,14-tetrol;(1R,3S,5R,7S,8S,10R,11S,12S,13R,14S)-13-ethyl-7-[2-(4-methoxyphenyl)ethyl]-5-methyl-11-(methylamino)-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecane-7,8,12,14-tetrol;(5R,7S,8S,11S,12S,13R,14S)-13-ethyl-5-methyl-11-(methylamino)-7-[3-(1-methylindol-3-yl)propyl]-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecane-7,8,12,14-tetrol;(1R,3S,5R,7S,8S,10R,11S,12S,13R,14S)-13-ethyl-5-methyl-11-(methylamino)-7-[2-(4-methylphenyl)ethyl]-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecane-7,8,12,14-tetrol;(1R,3S,5R,7S,8S,10R,11S,12S,13R,14S)-13-ethyl-5-methyl-11-(methylamino)-7-(2-phenylethyl)-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecane-7,8,12,14-tetrol

C148H225N7O45 — CID 158963397

IUPAC(5R,7S,8S,11S,12S,13R,14S)-7-[3-(2,3-dihydro-1-benzofuran-6-yl)propyl]-13-ethyl-5-methyl-11-(methylamino)-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecane-7,8,12,14-tetrol;(5R,7S,8S,11S,12S,13R,14S)-13-ethyl-7-[3-(3-hydroxyphenyl)propyl]-5-methyl-11-(methylamino)-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecane-7,8,12,14-tetrol;(1R,3S,5R,7S,8S,10R,11S,12S,13R,14S)-13-ethyl-7-[2-(4-methoxyphenyl)ethyl]-5-methyl-11-(methylamino)-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecane-7,8,12,14-tetrol;(5R,7S,8S,11S,12S,13R,14S)-13-ethyl-5-methyl-11-(methylamino)-7-[3-(1-methylindol-3-yl)propyl]-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecane-7,8,12,14-tetrol;(1R,3S,5R,7S,8S,10R,11S,12S,13R,14S)-13-ethyl-5-methyl-11-(methylamino)-7-[2-(4-methylphenyl)ethyl]-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecane-7,8,12,14-tetrol;(1R,3S,5R,7S,8S,10R,11S,12S,13R,14S)-13-ethyl-5-methyl-11-(methylamino)-7-(2-phenylethyl)-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecane-7,8,12,14-tetrol
SMILESCC[C@@H]1[C@H](O)[C@H](NC)C2O[C@]3(O)C(OC2[C@H]1O)O[C@H](C)C[C@@]3(O)CCCc1ccc2c(c1)OCC2.CC[C@@H]1[C@H](O)[C@H](NC)C2O[C@]3(O)C(OC2[C@H]1O)O[C@H](C)C[C@@]3(O)CCCc1cccc(O)c1.CC[C@@H]1[C@H](O)[C@H](NC)C2O[C@]3(O)C(OC2[C@H]1O)O[C@H](C)C[C@@]3(O)CCCc1cn(C)c2ccccc12.CC[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@]3(O)[C@H](O[C@@H]2[C@H]1O)O[C@H](C)C[C@@]3(O)CCc1ccc(C)cc1.CC[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@]3(O)[C@H](O[C@@H]2[C@H]1O)O[C@H](C)C[C@@]3(O)CCc1ccc(OC)cc1.CC[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@]3(O)[C@H](O[C@@H]2[C@H]1O)O[C@H](C)C[C@@]3(O)CCc1ccccc1
InChIInChI=1S/C27H40N2O7.C26H39NO8.2C24H37NO8.C24H37NO7.C23H35NO7/c1-5-17-21(30)20(28-3)23-24(22(17)31)35-25-27(33,36-23)26(32,13-15(2)34-25)12-8-9-16-14-29(4)19-11-7-6-10-18(16)19;1-4-17-20(28)19(27-3)22-23(21(17)29)34-24-26(31,35-22)25(30,13-14(2)33-24)10-5-6-15-7-8-16-9-11-32-18(16)12-15;1-5-16-18(26)17(25-3)20-21(19(16)27)32-22-24(29,33-20)23(28,12-13(2)31-22)11-10-14-6-8-15(30-4)9-7-14;1-4-16-18(27)17(25-3)20-21(19(16)28)32-22-24(30,33-20)23(29,12-13(2)31-22)10-6-8-14-7-5-9-15(26)11-14;1-5-16-18(26)17(25-4)20-21(19(16)27)31-22-24(29,32-20)23(28,12-14(3)30-22)11-10-15-8-6-13(2)7-9-15;1-4-15-17(25)16(24-3)19-20(18(15)26)30-21-23(28,31-19)22(27,12-13(2)29-21)11-10-14-8-6-5-7-9-14/h6-7,10-11,14-15,17,20-25,28,30-33H,5,8-9,12-13H2,1-4H3;7-8,12,14,17,19-24,27-31H,4-6,9-11,13H2,1-3H3;6-9,13,16-22,25-29H,5,10-12H2,1-4H3;5,7,9,11,13,16-22,25-30H,4,6,8,10,12H2,1-3H3;6-9,14,16-22,25-29H,5,10-12H2,1-4H3;5-9,13,15-21,24-28H,4,10-12H2,1-3H3/t15-,17-,20+,21+,22+,23?,24?,25?,26+,27-;14-,17-,19+,20+,21+,22?,23?,24?,25+,26-;13-,16-,17+,18+,19+,20-,21-,22+,23+,24-;13-,16-,17+,18+,19+,20?,21?,22?,23+,24-;14-,16-,17+,18+,19+,20-,21-,22+,23+,24-;13-,15-,16+,17+,18+,19-,20-,21+,22+,23-/m111111/s1
InChIKeyJMXAXKJWRNIYNC-UQUGDYJYSA-N
MW2822.43 g/mol
LogP3.46
Rot. Bonds34

About (5R,7S,8S,11S,12S,13R,14S)-7-[3-(2,3-dihydro-1-benzofuran-6-yl)propyl]-13-ethyl-5-methyl-11-(methylamino)-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecane-7,8,12,14-tetrol;(5R,7S,8S,11S,12S,13R,14S)-13-ethyl-7-[3-(3-hydroxyphenyl)propyl]-5-methyl-11-(methylamino)-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecane-7,8,12,14-tetrol;(1R,3S,5R,7S,8S,10R,11S,12S,13R,14S)-13-ethyl-7-[2-(4-methoxyphenyl)ethyl]-5-methyl-11-(methylamino)-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecane-7,8,12,14-tetrol;(5R,7S,8S,11S,12S,13R,14S)-13-ethyl-5-methyl-11-(methylamino)-7-[3-(1-methylindol-3-yl)propyl]-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecane-7,8,12,14-tetrol;(1R,3S,5R,7S,8S,10R,11S,12S,13R,14S)-13-ethyl-5-methyl-11-(methylamino)-7-[2-(4-methylphenyl)ethyl]-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecane-7,8,12,14-tetrol;(1R,3S,5R,7S,8S,10R,11S,12S,13R,14S)-13-ethyl-5-methyl-11-(methylamino)-7-(2-phenylethyl)-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecane-7,8,12,14-tetrol

(5R,7S,8S,11S,12S,13R,14S)-7-[3-(2,3-dihydro-1-benzofuran-6-yl)propyl]-13-ethyl-5-methyl-11-(methylamino)-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecane-7,8,12,14-tetrol;(5R,7S,8S,11S,12S,13R,14S)-13-ethyl-7-[3-(3-hydroxyphenyl)propyl]-5-methyl-11-(methylamino)-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecane-7,8,12,14-tetrol;(1R,3S,5R,7S,8S,10R,11S,12S,13R,14S)-13-ethyl-7-[2-(4-methoxyphenyl)ethyl]-5-methyl-11-(methylamino)-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecane-7,8,12,14-tetrol;(5R,7S,8S,11S,12S,13R,14S)-13-ethyl-5-methyl-11-(methylamino)-7-[3-(1-methylindol-3-yl)propyl]-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecane-7,8,12,14-tetrol;(1R,3S,5R,7S,8S,10R,11S,12S,13R,14S)-13-ethyl-5-methyl-11-(methylamino)-7-[2-(4-methylphenyl)ethyl]-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecane-7,8,12,14-tetrol;(1R,3S,5R,7S,8S,10R,11S,12S,13R,14S)-13-ethyl-5-methyl-11-(methylamino)-7-(2-phenylethyl)-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecane-7,8,12,14-tetrol (PubChem CID 158963397) has the molecular formula C148H225N7O45 and a molecular weight of 2822.43 g/mol. Its IUPAC name is (5R,7S,8S,11S,12S,13R,14S)-7-[3-(2,3-dihydro-1-benzofuran-6-yl)propyl]-13-ethyl-5-methyl-11-(methylamino)-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecane-7,8,12,14-tetrol;(5R,7S,8S,11S,12S,13R,14S)-13-ethyl-7-[3-(3-hydroxyphenyl)propyl]-5-methyl-11-(methylamino)-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecane-7,8,12,14-tetrol;(1R,3S,5R,7S,8S,10R,11S,12S,13R,14S)-13-ethyl-7-[2-(4-methoxyphenyl)ethyl]-5-methyl-11-(methylamino)-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecane-7,8,12,14-tetrol;(5R,7S,8S,11S,12S,13R,14S)-13-ethyl-5-methyl-11-(methylamino)-7-[3-(1-methylindol-3-yl)propyl]-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecane-7,8,12,14-tetrol;(1R,3S,5R,7S,8S,10R,11S,12S,13R,14S)-13-ethyl-5-methyl-11-(methylamino)-7-[2-(4-methylphenyl)ethyl]-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecane-7,8,12,14-tetrol;(1R,3S,5R,7S,8S,10R,11S,12S,13R,14S)-13-ethyl-5-methyl-11-(methylamino)-7-(2-phenylethyl)-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecane-7,8,12,14-tetrol.

Molecular Properties

Compound Name(5R,7S,8S,11S,12S,13R,14S)-7-[3-(2,3-dihydro-1-benzofuran-6-yl)propyl]-13-ethyl-5-methyl-11-(methylamino)-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecane-7,8,12,14-tetrol;(5R,7S,8S,11S,12S,13R,14S)-13-ethyl-7-[3-(3-hydroxyphenyl)propyl]-5-methyl-11-(methylamino)-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecane-7,8,12,14-tetrol;(1R,3S,5R,7S,8S,10R,11S,12S,13R,14S)-13-ethyl-7-[2-(4-methoxyphenyl)ethyl]-5-methyl-11-(methylamino)-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecane-7,8,12,14-tetrol;(5R,7S,8S,11S,12S,13R,14S)-13-ethyl-5-methyl-11-(methylamino)-7-[3-(1-methylindol-3-yl)propyl]-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecane-7,8,12,14-tetrol;(1R,3S,5R,7S,8S,10R,11S,12S,13R,14S)-13-ethyl-5-methyl-11-(methylamino)-7-[2-(4-methylphenyl)ethyl]-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecane-7,8,12,14-tetrol;(1R,3S,5R,7S,8S,10R,11S,12S,13R,14S)-13-ethyl-5-methyl-11-(methylamino)-7-(2-phenylethyl)-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecane-7,8,12,14-tetrol
PubChem CID158963397
Molecular FormulaC148H225N7O45
Molecular Weight2822.43 g/mol
Exact Mass2820.55
IUPAC Name(5R,7S,8S,11S,12S,13R,14S)-7-[3-(2,3-dihydro-1-benzofuran-6-yl)propyl]-13-ethyl-5-methyl-11-(methylamino)-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecane-7,8,12,14-tetrol;(5R,7S,8S,11S,12S,13R,14S)-13-ethyl-7-[3-(3-hydroxyphenyl)propyl]-5-methyl-11-(methylamino)-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecane-7,8,12,14-tetrol;(1R,3S,5R,7S,8S,10R,11S,12S,13R,14S)-13-ethyl-7-[2-(4-methoxyphenyl)ethyl]-5-methyl-11-(methylamino)-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecane-7,8,12,14-tetrol;(5R,7S,8S,11S,12S,13R,14S)-13-ethyl-5-methyl-11-(methylamino)-7-[3-(1-methylindol-3-yl)propyl]-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecane-7,8,12,14-tetrol;(1R,3S,5R,7S,8S,10R,11S,12S,13R,14S)-13-ethyl-5-methyl-11-(methylamino)-7-[2-(4-methylphenyl)ethyl]-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecane-7,8,12,14-tetrol;(1R,3S,5R,7S,8S,10R,11S,12S,13R,14S)-13-ethyl-5-methyl-11-(methylamino)-7-(2-phenylethyl)-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecane-7,8,12,14-tetrol
SMILESCC[C@@H]1[C@H](O)[C@H](NC)C2O[C@]3(O)C(OC2[C@H]1O)O[C@H](C)C[C@@]3(O)CCCc1ccc2c(c1)OCC2.CC[C@@H]1[C@H](O)[C@H](NC)C2O[C@]3(O)C(OC2[C@H]1O)O[C@H](C)C[C@@]3(O)CCCc1cccc(O)c1.CC[C@@H]1[C@H](O)[C@H](NC)C2O[C@]3(O)C(OC2[C@H]1O)O[C@H](C)C[C@@]3(O)CCCc1cn(C)c2ccccc12.CC[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@]3(O)[C@H](O[C@@H]2[C@H]1O)O[C@H](C)C[C@@]3(O)CCc1ccc(C)cc1.CC[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@]3(O)[C@H](O[C@@H]2[C@H]1O)O[C@H](C)C[C@@]3(O)CCc1ccc(OC)cc1.CC[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@]3(O)[C@H](O[C@@H]2[C@H]1O)O[C@H](C)C[C@@]3(O)CCc1ccccc1
InChIInChI=1S/C27H40N2O7.C26H39NO8.2C24H37NO8.C24H37NO7.C23H35NO7/c1-5-17-21(30)20(28-3)23-24(22(17)31)35-25-27(33,36-23)26(32,13-15(2)34-25)12-8-9-16-14-29(4)19-11-7-6-10-18(16)19;1-4-17-20(28)19(27-3)22-23(21(17)29)34-24-26(31,35-22)25(30,13-14(2)33-24)10-5-6-15-7-8-16-9-11-32-18(16)12-15;1-5-16-18(26)17(25-3)20-21(19(16)27)32-22-24(29,33-20)23(28,12-13(2)31-22)11-10-14-6-8-15(30-4)9-7-14;1-4-16-18(27)17(25-3)20-21(19(16)28)32-22-24(30,33-20)23(29,12-13(2)31-22)10-6-8-14-7-5-9-15(26)11-14;1-5-16-18(26)17(25-4)20-21(19(16)27)31-22-24(29,32-20)23(28,12-14(3)30-22)11-10-15-8-6-13(2)7-9-15;1-4-15-17(25)16(24-3)19-20(18(15)26)30-21-23(28,31-19)22(27,12-13(2)29-21)11-10-14-8-6-5-7-9-14/h6-7,10-11,14-15,17,20-25,28,30-33H,5,8-9,12-13H2,1-4H3;7-8,12,14,17,19-24,27-31H,4-6,9-11,13H2,1-3H3;6-9,13,16-22,25-29H,5,10-12H2,1-4H3;5,7,9,11,13,16-22,25-30H,4,6,8,10,12H2,1-3H3;6-9,14,16-22,25-29H,5,10-12H2,1-4H3;5-9,13,15-21,24-28H,4,10-12H2,1-3H3/t15-,17-,20+,21+,22+,23?,24?,25?,26+,27-;14-,17-,19+,20+,21+,22?,23?,24?,25+,26-;13-,16-,17+,18+,19+,20-,21-,22+,23+,24-;13-,16-,17+,18+,19+,20?,21?,22?,23+,24-;14-,16-,17+,18+,19+,20-,21-,22+,23+,24-;13-,15-,16+,17+,18+,19-,20-,21+,22+,23-/m111111/s1
InChIKeyJMXAXKJWRNIYNC-UQUGDYJYSA-N
XLogP3.46
TPSA767.46 Ų
H-Bond Donors31
H-Bond Acceptors52
Rotatable Bonds34
Heavy Atoms200
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002822.43
LogP ≤ 53.46
H-Bond Donors ≤ 531
H-Bond Acceptors ≤ 1052

Analyze (5R,7S,8S,11S,12S,13R,14S)-7-[3-(2,3-dihydro-1-benzofuran-6-yl)propyl]-13-ethyl-5-methyl-11-(methylamino)-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecane-7,8,12,14-tetrol;(5R,7S,8S,11S,12S,13R,14S)-13-ethyl-7-[3-(3-hydroxyphenyl)propyl]-5-methyl-11-(methylamino)-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecane-7,8,12,14-tetrol;(1R,3S,5R,7S,8S,10R,11S,12S,13R,14S)-13-ethyl-7-[2-(4-methoxyphenyl)ethyl]-5-methyl-11-(methylamino)-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecane-7,8,12,14-tetrol;(5R,7S,8S,11S,12S,13R,14S)-13-ethyl-5-methyl-11-(methylamino)-7-[3-(1-methylindol-3-yl)propyl]-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecane-7,8,12,14-tetrol;(1R,3S,5R,7S,8S,10R,11S,12S,13R,14S)-13-ethyl-5-methyl-11-(methylamino)-7-[2-(4-methylphenyl)ethyl]-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecane-7,8,12,14-tetrol;(1R,3S,5R,7S,8S,10R,11S,12S,13R,14S)-13-ethyl-5-methyl-11-(methylamino)-7-(2-phenylethyl)-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecane-7,8,12,14-tetrol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,7S,8S,11S,12S,13R,14S)-7-[3-(2,3-dihydro-1-benzofuran-6-yl)propyl]-13-ethyl-5-methyl-11-(methylamino)-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecane-7,8,12,14-tetrol;(5R,7S,8S,11S,12S,13R,14S)-13-ethyl-7-[3-(3-hydroxyphenyl)propyl]-5-methyl-11-(methylamino)-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecane-7,8,12,14-tetrol;(1R,3S,5R,7S,8S,10R,11S,12S,13R,14S)-13-ethyl-7-[2-(4-methoxyphenyl)ethyl]-5-methyl-11-(methylamino)-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecane-7,8,12,14-tetrol;(5R,7S,8S,11S,12S,13R,14S)-13-ethyl-5-methyl-11-(methylamino)-7-[3-(1-methylindol-3-yl)propyl]-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecane-7,8,12,14-tetrol;(1R,3S,5R,7S,8S,10R,11S,12S,13R,14S)-13-ethyl-5-methyl-11-(methylamino)-7-[2-(4-methylphenyl)ethyl]-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecane-7,8,12,14-tetrol;(1R,3S,5R,7S,8S,10R,11S,12S,13R,14S)-13-ethyl-5-methyl-11-(methylamino)-7-(2-phenylethyl)-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecane-7,8,12,14-tetrol?
The IUPAC name of (5R,7S,8S,11S,12S,13R,14S)-7-[3-(2,3-dihydro-1-benzofuran-6-yl)propyl]-13-ethyl-5-methyl-11-(methylamino)-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecane-7,8,12,14-tetrol;(5R,7S,8S,11S,12S,13R,14S)-13-ethyl-7-[3-(3-hydroxyphenyl)propyl]-5-methyl-11-(methylamino)-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecane-7,8,12,14-tetrol;(1R,3S,5R,7S,8S,10R,11S,12S,13R,14S)-13-ethyl-7-[2-(4-methoxyphenyl)ethyl]-5-methyl-11-(methylamino)-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecane-7,8,12,14-tetrol;(5R,7S,8S,11S,12S,13R,14S)-13-ethyl-5-methyl-11-(methylamino)-7-[3-(1-methylindol-3-yl)propyl]-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecane-7,8,12,14-tetrol;(1R,3S,5R,7S,8S,10R,11S,12S,13R,14S)-13-ethyl-5-methyl-11-(methylamino)-7-[2-(4-methylphenyl)ethyl]-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecane-7,8,12,14-tetrol;(1R,3S,5R,7S,8S,10R,11S,12S,13R,14S)-13-ethyl-5-methyl-11-(methylamino)-7-(2-phenylethyl)-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecane-7,8,12,14-tetrol (CID 158963397) is (5R,7S,8S,11S,12S,13R,14S)-7-[3-(2,3-dihydro-1-benzofuran-6-yl)propyl]-13-ethyl-5-methyl-11-(methylamino)-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecane-7,8,12,14-tetrol;(5R,7S,8S,11S,12S,13R,14S)-13-ethyl-7-[3-(3-hydroxyphenyl)propyl]-5-methyl-11-(methylamino)-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecane-7,8,12,14-tetrol;(1R,3S,5R,7S,8S,10R,11S,12S,13R,14S)-13-ethyl-7-[2-(4-methoxyphenyl)ethyl]-5-methyl-11-(methylamino)-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecane-7,8,12,14-tetrol;(5R,7S,8S,11S,12S,13R,14S)-13-ethyl-5-methyl-11-(methylamino)-7-[3-(1-methylindol-3-yl)propyl]-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecane-7,8,12,14-tetrol;(1R,3S,5R,7S,8S,10R,11S,12S,13R,14S)-13-ethyl-5-methyl-11-(methylamino)-7-[2-(4-methylphenyl)ethyl]-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecane-7,8,12,14-tetrol;(1R,3S,5R,7S,8S,10R,11S,12S,13R,14S)-13-ethyl-5-methyl-11-(methylamino)-7-(2-phenylethyl)-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecane-7,8,12,14-tetrol.
What is the SMILES notation for (5R,7S,8S,11S,12S,13R,14S)-7-[3-(2,3-dihydro-1-benzofuran-6-yl)propyl]-13-ethyl-5-methyl-11-(methylamino)-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecane-7,8,12,14-tetrol;(5R,7S,8S,11S,12S,13R,14S)-13-ethyl-7-[3-(3-hydroxyphenyl)propyl]-5-methyl-11-(methylamino)-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecane-7,8,12,14-tetrol;(1R,3S,5R,7S,8S,10R,11S,12S,13R,14S)-13-ethyl-7-[2-(4-methoxyphenyl)ethyl]-5-methyl-11-(methylamino)-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecane-7,8,12,14-tetrol;(5R,7S,8S,11S,12S,13R,14S)-13-ethyl-5-methyl-11-(methylamino)-7-[3-(1-methylindol-3-yl)propyl]-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecane-7,8,12,14-tetrol;(1R,3S,5R,7S,8S,10R,11S,12S,13R,14S)-13-ethyl-5-methyl-11-(methylamino)-7-[2-(4-methylphenyl)ethyl]-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecane-7,8,12,14-tetrol;(1R,3S,5R,7S,8S,10R,11S,12S,13R,14S)-13-ethyl-5-methyl-11-(methylamino)-7-(2-phenylethyl)-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecane-7,8,12,14-tetrol?
The canonical SMILES for (5R,7S,8S,11S,12S,13R,14S)-7-[3-(2,3-dihydro-1-benzofuran-6-yl)propyl]-13-ethyl-5-methyl-11-(methylamino)-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecane-7,8,12,14-tetrol;(5R,7S,8S,11S,12S,13R,14S)-13-ethyl-7-[3-(3-hydroxyphenyl)propyl]-5-methyl-11-(methylamino)-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecane-7,8,12,14-tetrol;(1R,3S,5R,7S,8S,10R,11S,12S,13R,14S)-13-ethyl-7-[2-(4-methoxyphenyl)ethyl]-5-methyl-11-(methylamino)-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecane-7,8,12,14-tetrol;(5R,7S,8S,11S,12S,13R,14S)-13-ethyl-5-methyl-11-(methylamino)-7-[3-(1-methylindol-3-yl)propyl]-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecane-7,8,12,14-tetrol;(1R,3S,5R,7S,8S,10R,11S,12S,13R,14S)-13-ethyl-5-methyl-11-(methylamino)-7-[2-(4-methylphenyl)ethyl]-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecane-7,8,12,14-tetrol;(1R,3S,5R,7S,8S,10R,11S,12S,13R,14S)-13-ethyl-5-methyl-11-(methylamino)-7-(2-phenylethyl)-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecane-7,8,12,14-tetrol is CC[C@@H]1[C@H](O)[C@H](NC)C2O[C@]3(O)C(OC2[C@H]1O)O[C@H](C)C[C@@]3(O)CCCc1ccc2c(c1)OCC2.CC[C@@H]1[C@H](O)[C@H](NC)C2O[C@]3(O)C(OC2[C@H]1O)O[C@H](C)C[C@@]3(O)CCCc1cccc(O)c1.CC[C@@H]1[C@H](O)[C@H](NC)C2O[C@]3(O)C(OC2[C@H]1O)O[C@H](C)C[C@@]3(O)CCCc1cn(C)c2ccccc12.CC[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@]3(O)[C@H](O[C@@H]2[C@H]1O)O[C@H](C)C[C@@]3(O)CCc1ccc(C)cc1.CC[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@]3(O)[C@H](O[C@@H]2[C@H]1O)O[C@H](C)C[C@@]3(O)CCc1ccc(OC)cc1.CC[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@]3(O)[C@H](O[C@@H]2[C@H]1O)O[C@H](C)C[C@@]3(O)CCc1ccccc1.
What is the InChIKey of (5R,7S,8S,11S,12S,13R,14S)-7-[3-(2,3-dihydro-1-benzofuran-6-yl)propyl]-13-ethyl-5-methyl-11-(methylamino)-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecane-7,8,12,14-tetrol;(5R,7S,8S,11S,12S,13R,14S)-13-ethyl-7-[3-(3-hydroxyphenyl)propyl]-5-methyl-11-(methylamino)-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecane-7,8,12,14-tetrol;(1R,3S,5R,7S,8S,10R,11S,12S,13R,14S)-13-ethyl-7-[2-(4-methoxyphenyl)ethyl]-5-methyl-11-(methylamino)-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecane-7,8,12,14-tetrol;(5R,7S,8S,11S,12S,13R,14S)-13-ethyl-5-methyl-11-(methylamino)-7-[3-(1-methylindol-3-yl)propyl]-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecane-7,8,12,14-tetrol;(1R,3S,5R,7S,8S,10R,11S,12S,13R,14S)-13-ethyl-5-methyl-11-(methylamino)-7-[2-(4-methylphenyl)ethyl]-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecane-7,8,12,14-tetrol;(1R,3S,5R,7S,8S,10R,11S,12S,13R,14S)-13-ethyl-5-methyl-11-(methylamino)-7-(2-phenylethyl)-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecane-7,8,12,14-tetrol?
The InChIKey is JMXAXKJWRNIYNC-UQUGDYJYSA-N. The full InChI is InChI=1S/C27H40N2O7.C26H39NO8.2C24H37NO8.C24H37NO7.C23H35NO7/c1-5-17-21(30)20(28-3)23-24(22(17)31)35-25-27(33,36-23)26(32,13-15(2)34-25)12-8-9-16-14-29(4)19-11-7-6-10-18(16)19;1-4-17-20(28)19(27-3)22-23(21(17)29)34-24-26(31,35-22)25(30,13-14(2)33-24)10-5-6-15-7-8-16-9-11-32-18(16)12-15;1-5-16-18(26)17(25-3)20-21(19(16)27)32-22-24(29,33-20)23(28,12-13(2)31-22)11-10-14-6-8-15(30-4)9-7-14;1-4-16-18(27)17(25-3)20-21(19(16)28)32-22-24(30,33-20)23(29,12-13(2)31-22)10-6-8-14-7-5-9-15(26)11-14;1-5-16-18(26)17(25-4)20-21(19(16)27)31-22-24(29,32-20)23(28,12-14(3)30-22)11-10-15-8-6-13(2)7-9-15;1-4-15-17(25)16(24-3)19-20(18(15)26)30-21-23(28,31-19)22(27,12-13(2)29-21)11-10-14-8-6-5-7-9-14/h6-7,10-11,14-15,17,20-25,28,30-33H,5,8-9,12-13H2,1-4H3;7-8,12,14,17,19-24,27-31H,4-6,9-11,13H2,1-3H3;6-9,13,16-22,25-29H,5,10-12H2,1-4H3;5,7,9,11,13,16-22,25-30H,4,6,8,10,12H2,1-3H3;6-9,14,16-22,25-29H,5,10-12H2,1-4H3;5-9,13,15-21,24-28H,4,10-12H2,1-3H3/t15-,17-,20+,21+,22+,23?,24?,25?,26+,27-;14-,17-,19+,20+,21+,22?,23?,24?,25+,26-;13-,16-,17+,18+,19+,20-,21-,22+,23+,24-;13-,16-,17+,18+,19+,20?,21?,22?,23+,24-;14-,16-,17+,18+,19+,20-,21-,22+,23+,24-;13-,15-,16+,17+,18+,19-,20-,21+,22+,23-/m111111/s1.
What are the key properties of (5R,7S,8S,11S,12S,13R,14S)-7-[3-(2,3-dihydro-1-benzofuran-6-yl)propyl]-13-ethyl-5-methyl-11-(methylamino)-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecane-7,8,12,14-tetrol;(5R,7S,8S,11S,12S,13R,14S)-13-ethyl-7-[3-(3-hydroxyphenyl)propyl]-5-methyl-11-(methylamino)-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecane-7,8,12,14-tetrol;(1R,3S,5R,7S,8S,10R,11S,12S,13R,14S)-13-ethyl-7-[2-(4-methoxyphenyl)ethyl]-5-methyl-11-(methylamino)-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecane-7,8,12,14-tetrol;(5R,7S,8S,11S,12S,13R,14S)-13-ethyl-5-methyl-11-(methylamino)-7-[3-(1-methylindol-3-yl)propyl]-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecane-7,8,12,14-tetrol;(1R,3S,5R,7S,8S,10R,11S,12S,13R,14S)-13-ethyl-5-methyl-11-(methylamino)-7-[2-(4-methylphenyl)ethyl]-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecane-7,8,12,14-tetrol;(1R,3S,5R,7S,8S,10R,11S,12S,13R,14S)-13-ethyl-5-methyl-11-(methylamino)-7-(2-phenylethyl)-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecane-7,8,12,14-tetrol?
(5R,7S,8S,11S,12S,13R,14S)-7-[3-(2,3-dihydro-1-benzofuran-6-yl)propyl]-13-ethyl-5-methyl-11-(methylamino)-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecane-7,8,12,14-tetrol;(5R,7S,8S,11S,12S,13R,14S)-13-ethyl-7-[3-(3-hydroxyphenyl)propyl]-5-methyl-11-(methylamino)-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecane-7,8,12,14-tetrol;(1R,3S,5R,7S,8S,10R,11S,12S,13R,14S)-13-ethyl-7-[2-(4-methoxyphenyl)ethyl]-5-methyl-11-(methylamino)-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecane-7,8,12,14-tetrol;(5R,7S,8S,11S,12S,13R,14S)-13-ethyl-5-methyl-11-(methylamino)-7-[3-(1-methylindol-3-yl)propyl]-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecane-7,8,12,14-tetrol;(1R,3S,5R,7S,8S,10R,11S,12S,13R,14S)-13-ethyl-5-methyl-11-(methylamino)-7-[2-(4-methylphenyl)ethyl]-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecane-7,8,12,14-tetrol;(1R,3S,5R,7S,8S,10R,11S,12S,13R,14S)-13-ethyl-5-methyl-11-(methylamino)-7-(2-phenylethyl)-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecane-7,8,12,14-tetrol has a molecular weight of 2822.43 g/mol, XLogP of 3.46, 34 rotatable bonds, 31 hydrogen bond donors, and 52 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S,8S,11S,12S,13R,14S)-7-[3-(2,3-dihydro-1-benzofuran-6-yl)propyl]-13-ethyl-5-methyl-11-(methylamino)-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecane-7,8,12,14-tetrol;(5R,7S,8S,11S,12S,13R,14S)-13-ethyl-7-[3-(3-hydroxyphenyl)propyl]-5-methyl-11-(methylamino)-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecane-7,8,12,14-tetrol;(1R,3S,5R,7S,8S,10R,11S,12S,13R,14S)-13-ethyl-7-[2-(4-methoxyphenyl)ethyl]-5-methyl-11-(methylamino)-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecane-7,8,12,14-tetrol;(5R,7S,8S,11S,12S,13R,14S)-13-ethyl-5-methyl-11-(methylamino)-7-[3-(1-methylindol-3-yl)propyl]-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecane-7,8,12,14-tetrol;(1R,3S,5R,7S,8S,10R,11S,12S,13R,14S)-13-ethyl-5-methyl-11-(methylamino)-7-[2-(4-methylphenyl)ethyl]-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecane-7,8,12,14-tetrol;(1R,3S,5R,7S,8S,10R,11S,12S,13R,14S)-13-ethyl-5-methyl-11-(methylamino)-7-(2-phenylethyl)-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecane-7,8,12,14-tetrol is sourced from PubChem (CID 158963397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).