[3-[2-[4-[[4-[2-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]ethoxy]phenyl]methyl]phenoxy]ethoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;[3-[2-[4-[2-[4-[2-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;[3-[4-[[4-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]phenyl]methyl]phenoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;[3-[4-[2-[4-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;[3-[4-[4-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]phenyl]sulfonylphenoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;[2-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl)oxy-4-hydroxy-4-methylcyclohexyl]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate

C356H478O52S — CID 158288807

IUPAC[3-[2-[4-[[4-[2-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]ethoxy]phenyl]methyl]phenoxy]ethoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;[3-[2-[4-[2-[4-[2-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;[3-[4-[[4-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]phenyl]methyl]phenoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;[3-[4-[2-[4-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;[3-[4-[4-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]phenyl]sulfonylphenoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;[2-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl)oxy-4-hydroxy-4-methylcyclohexyl]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate
SMILESCC(C)C1=CC2=CCC3C(C)(C(=O)OCC(C)(O)C4CCC(C)(O)C(OC(=O)C5(C)CCCC6(C)C7CCC(C(C)C)=CC7=CCC56)C4)CCCC3(C)C2CC1.CC(C)c1ccc2c(c1)CCC1C(C)(C(=O)OCC(O)COCCOc3ccc(C(C)(C)c4ccc(OCCOCC(O)COC(=O)C5(C)CCCC6(C)c7ccc(C(C)C)cc7CCC56)cc4)cc3)CCCC21C.CC(C)c1ccc2c(c1)CCC1C(C)(C(=O)OCC(O)COCCOc3ccc(Cc4ccc(OCCOCC(O)COC(=O)C5(C)CCCC6(C)c7ccc(C(C)C)cc7CCC56)cc4)cc3)CCCC21C.CC(C)c1ccc2c(c1)CCC1C(C)(C(=O)OCC(O)COc3ccc(C(C)(C)c4ccc(OCC(O)COC(=O)C5(C)CCCC6(C)c7ccc(C(C)C)cc7CCC56)cc4)cc3)CCCC21C.CC(C)c1ccc2c(c1)CCC1C(C)(C(=O)OCC(O)COc3ccc(Cc4ccc(OCC(O)COC(=O)C5(C)CCCC6(C)c7ccc(C(C)C)cc7CCC56)cc4)cc3)CCCC21C.CC(C)c1ccc2c(c1)CCC1C(C)(C(=O)OCC(O)COc3ccc(S(=O)(=O)c4ccc(OCC(O)COC(=O)C5(C)CCCC6(C)c7ccc(C(C)C)cc7CCC56)cc4)cc3)CCCC21C
InChIInChI=1S/C65H88O10.C63H84O10.C61H80O8.C59H76O8.C58H74O10S.C50H76O6/c1-43(2)45-13-25-55-47(37-45)15-27-57-62(55,7)29-11-31-64(57,9)59(68)74-41-51(66)39-70-33-35-72-53-21-17-49(18-22-53)61(5,6)50-19-23-54(24-20-50)73-36-34-71-40-52(67)42-75-60(69)65(10)32-12-30-63(8)56-26-14-46(44(3)4)38-48(56)16-28-58(63)65;1-42(2)46-15-23-54-48(36-46)17-25-56-60(54,5)27-9-29-62(56,7)58(66)72-40-50(64)38-68-31-33-70-52-19-11-44(12-20-52)35-45-13-21-53(22-14-45)71-34-32-69-39-51(65)41-73-59(67)63(8)30-10-28-61(6)55-24-16-47(43(3)4)37-49(55)18-26-57(61)63;1-39(2)41-13-25-51-43(33-41)15-27-53-58(51,7)29-11-31-60(53,9)55(64)68-37-47(62)35-66-49-21-17-45(18-22-49)57(5,6)46-19-23-50(24-20-46)67-36-48(63)38-69-56(65)61(10)32-12-30-59(8)52-26-14-42(40(3)4)34-44(52)16-28-54(59)61;1-38(2)42-15-23-50-44(32-42)17-25-52-56(50,5)27-9-29-58(52,7)54(62)66-36-46(60)34-64-48-19-11-40(12-20-48)31-41-13-21-49(22-14-41)65-35-47(61)37-67-55(63)59(8)30-10-28-57(6)51-24-16-43(39(3)4)33-45(51)18-26-53(57)59;1-37(2)39-11-23-49-41(31-39)13-25-51-55(49,5)27-9-29-57(51,7)53(61)67-35-43(59)33-65-45-15-19-47(20-16-45)69(63,64)48-21-17-46(18-22-48)66-34-44(60)36-68-54(62)58(8)30-10-28-56(6)50-24-12-40(38(3)4)32-42(50)14-26-52(56)58;1-31(2)33-13-17-38-35(27-33)15-19-40-45(38,5)22-11-24-47(40,7)43(51)55-30-50(10,54)37-21-26-49(9,53)42(29-37)56-44(52)48(8)25-12-23-46(6)39-18-14-34(32(3)4)28-36(39)16-20-41(46)48/h13-14,17-26,37-38,43-44,51-52,57-58,66-67H,11-12,15-16,27-36,39-42H2,1-10H3;11-16,19-24,36-37,42-43,50-51,56-57,64-65H,9-10,17-18,25-35,38-41H2,1-8H3;13-14,17-26,33-34,39-40,47-48,53-54,62-63H,11-12,15-16,27-32,35-38H2,1-10H3;11-16,19-24,32-33,38-39,46-47,52-53,60-61H,9-10,17-18,25-31,34-37H2,1-8H3;11-12,15-24,31-32,37-38,43-44,51-52,59-60H,9-10,13-14,25-30,33-36H2,1-8H3;15-16,27-28,31-32,37-42,53-54H,11-14,17-26,29-30H2,1-10H3
InChIKeyGLCLLQMPTJEDBS-UHFFFAOYSA-N
MW5621.76 g/mol
LogP69.35
Rot. Bonds100

About [3-[2-[4-[[4-[2-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]ethoxy]phenyl]methyl]phenoxy]ethoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;[3-[2-[4-[2-[4-[2-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;[3-[4-[[4-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]phenyl]methyl]phenoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;[3-[4-[2-[4-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;[3-[4-[4-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]phenyl]sulfonylphenoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;[2-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl)oxy-4-hydroxy-4-methylcyclohexyl]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate

[3-[2-[4-[[4-[2-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]ethoxy]phenyl]methyl]phenoxy]ethoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;[3-[2-[4-[2-[4-[2-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;[3-[4-[[4-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]phenyl]methyl]phenoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;[3-[4-[2-[4-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;[3-[4-[4-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]phenyl]sulfonylphenoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;[2-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl)oxy-4-hydroxy-4-methylcyclohexyl]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate (PubChem CID 158288807) has the molecular formula C356H478O52S and a molecular weight of 5621.76 g/mol. Its IUPAC name is [3-[2-[4-[[4-[2-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]ethoxy]phenyl]methyl]phenoxy]ethoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;[3-[2-[4-[2-[4-[2-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;[3-[4-[[4-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]phenyl]methyl]phenoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;[3-[4-[2-[4-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;[3-[4-[4-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]phenyl]sulfonylphenoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;[2-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl)oxy-4-hydroxy-4-methylcyclohexyl]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate.

Molecular Properties

Compound Name[3-[2-[4-[[4-[2-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]ethoxy]phenyl]methyl]phenoxy]ethoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;[3-[2-[4-[2-[4-[2-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;[3-[4-[[4-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]phenyl]methyl]phenoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;[3-[4-[2-[4-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;[3-[4-[4-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]phenyl]sulfonylphenoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;[2-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl)oxy-4-hydroxy-4-methylcyclohexyl]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate
PubChem CID158288807
Molecular FormulaC356H478O52S
Molecular Weight5621.76 g/mol
Exact Mass5617.45
IUPAC Name[3-[2-[4-[[4-[2-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]ethoxy]phenyl]methyl]phenoxy]ethoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;[3-[2-[4-[2-[4-[2-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;[3-[4-[[4-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]phenyl]methyl]phenoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;[3-[4-[2-[4-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;[3-[4-[4-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]phenyl]sulfonylphenoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;[2-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl)oxy-4-hydroxy-4-methylcyclohexyl]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate
SMILESCC(C)C1=CC2=CCC3C(C)(C(=O)OCC(C)(O)C4CCC(C)(O)C(OC(=O)C5(C)CCCC6(C)C7CCC(C(C)C)=CC7=CCC56)C4)CCCC3(C)C2CC1.CC(C)c1ccc2c(c1)CCC1C(C)(C(=O)OCC(O)COCCOc3ccc(C(C)(C)c4ccc(OCCOCC(O)COC(=O)C5(C)CCCC6(C)c7ccc(C(C)C)cc7CCC56)cc4)cc3)CCCC21C.CC(C)c1ccc2c(c1)CCC1C(C)(C(=O)OCC(O)COCCOc3ccc(Cc4ccc(OCCOCC(O)COC(=O)C5(C)CCCC6(C)c7ccc(C(C)C)cc7CCC56)cc4)cc3)CCCC21C.CC(C)c1ccc2c(c1)CCC1C(C)(C(=O)OCC(O)COc3ccc(C(C)(C)c4ccc(OCC(O)COC(=O)C5(C)CCCC6(C)c7ccc(C(C)C)cc7CCC56)cc4)cc3)CCCC21C.CC(C)c1ccc2c(c1)CCC1C(C)(C(=O)OCC(O)COc3ccc(Cc4ccc(OCC(O)COC(=O)C5(C)CCCC6(C)c7ccc(C(C)C)cc7CCC56)cc4)cc3)CCCC21C.CC(C)c1ccc2c(c1)CCC1C(C)(C(=O)OCC(O)COc3ccc(S(=O)(=O)c4ccc(OCC(O)COC(=O)C5(C)CCCC6(C)c7ccc(C(C)C)cc7CCC56)cc4)cc3)CCCC21C
InChIInChI=1S/C65H88O10.C63H84O10.C61H80O8.C59H76O8.C58H74O10S.C50H76O6/c1-43(2)45-13-25-55-47(37-45)15-27-57-62(55,7)29-11-31-64(57,9)59(68)74-41-51(66)39-70-33-35-72-53-21-17-49(18-22-53)61(5,6)50-19-23-54(24-20-50)73-36-34-71-40-52(67)42-75-60(69)65(10)32-12-30-63(8)56-26-14-46(44(3)4)38-48(56)16-28-58(63)65;1-42(2)46-15-23-54-48(36-46)17-25-56-60(54,5)27-9-29-62(56,7)58(66)72-40-50(64)38-68-31-33-70-52-19-11-44(12-20-52)35-45-13-21-53(22-14-45)71-34-32-69-39-51(65)41-73-59(67)63(8)30-10-28-61(6)55-24-16-47(43(3)4)37-49(55)18-26-57(61)63;1-39(2)41-13-25-51-43(33-41)15-27-53-58(51,7)29-11-31-60(53,9)55(64)68-37-47(62)35-66-49-21-17-45(18-22-49)57(5,6)46-19-23-50(24-20-46)67-36-48(63)38-69-56(65)61(10)32-12-30-59(8)52-26-14-42(40(3)4)34-44(52)16-28-54(59)61;1-38(2)42-15-23-50-44(32-42)17-25-52-56(50,5)27-9-29-58(52,7)54(62)66-36-46(60)34-64-48-19-11-40(12-20-48)31-41-13-21-49(22-14-41)65-35-47(61)37-67-55(63)59(8)30-10-28-57(6)51-24-16-43(39(3)4)33-45(51)18-26-53(57)59;1-37(2)39-11-23-49-41(31-39)13-25-51-55(49,5)27-9-29-57(51,7)53(61)67-35-43(59)33-65-45-15-19-47(20-16-45)69(63,64)48-21-17-46(18-22-48)66-34-44(60)36-68-54(62)58(8)30-10-28-56(6)50-24-12-40(38(3)4)32-42(50)14-26-52(56)58;1-31(2)33-13-17-38-35(27-33)15-19-40-45(38,5)22-11-24-47(40,7)43(51)55-30-50(10,54)37-21-26-49(9,53)42(29-37)56-44(52)48(8)25-12-23-46(6)39-18-14-34(32(3)4)28-36(39)16-20-41(46)48/h13-14,17-26,37-38,43-44,51-52,57-58,66-67H,11-12,15-16,27-36,39-42H2,1-10H3;11-16,19-24,36-37,42-43,50-51,56-57,64-65H,9-10,17-18,25-35,38-41H2,1-8H3;13-14,17-26,33-34,39-40,47-48,53-54,62-63H,11-12,15-16,27-32,35-38H2,1-10H3;11-16,19-24,32-33,38-39,46-47,52-53,60-61H,9-10,17-18,25-31,34-37H2,1-8H3;11-12,15-24,31-32,37-38,43-44,51-52,59-60H,9-10,13-14,25-30,33-36H2,1-8H3;15-16,27-28,31-32,37-42,53-54H,11-14,17-26,29-30H2,1-10H3
InChIKeyGLCLLQMPTJEDBS-UHFFFAOYSA-N
XLogP69.35
TPSA721.72 Ų
H-Bond Donors12
H-Bond Acceptors52
Rotatable Bonds100
Heavy Atoms409
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005621.76
LogP ≤ 569.35
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1052

Analyze [3-[2-[4-[[4-[2-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]ethoxy]phenyl]methyl]phenoxy]ethoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;[3-[2-[4-[2-[4-[2-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;[3-[4-[[4-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]phenyl]methyl]phenoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;[3-[4-[2-[4-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;[3-[4-[4-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]phenyl]sulfonylphenoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;[2-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl)oxy-4-hydroxy-4-methylcyclohexyl]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate with MolForge

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Related Compounds

[3-[2-[2-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]ethoxy]ethoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 70907661
[3-[4-[2-[4-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]cyclohexyl]propan-2-yl]cyclohexyl]oxy-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-1-carboxylate;[3-[3-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]-2,2-dimethylpropoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-1-carboxylate;[3-[2-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]ethoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-1-carboxylate;[3-[4-[[4-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]phenyl]methyl]phenoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-1-carboxylate;[3-[4-[4-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]phenyl]phenoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate
CID 160502068
[3-[3-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]-2,2-dimethylpropoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate;[3-[6-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]hexoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate;[3-[2-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]propoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate
CID 158591968
[3-[3-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]-2,2-dimethylpropoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate;[3-[2-[2-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]ethoxy]ethoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate;[3-[2-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]ethoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate;[3-[6-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]hexoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate;[3-[3-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]phenoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate;[3-[2-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]propoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate;[3-[4-[[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropyl]peroxymethyl]benzoyl]oxy-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate
CID 159671549
4-(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl)oxy-N-hydroxybenzeneamine oxide
CID 163167971
4-[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]oxy-N-hydroxybenzeneamine oxide
CID 163167973
2-(4-methoxyanilino)ethyl (1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 176549469
methyl (1S,4aS,4bS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate
CID 26079670
2-[2-(1-methyl-7-propan-2-yl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carbonyl)oxyethoxy]ethyl 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 118026456
(4-ethenylphenyl)methyl (1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate
CID 101240912
2-(4-iodoanilino)ethyl (1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 176549467
[5-[3-[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl]oxy-2-hydroxypropoxy]-5-oxopentyl]-triphenylphosphanium
CID 171348123

Frequently Asked Questions

What is the IUPAC name of [3-[2-[4-[[4-[2-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]ethoxy]phenyl]methyl]phenoxy]ethoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;[3-[2-[4-[2-[4-[2-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;[3-[4-[[4-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]phenyl]methyl]phenoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;[3-[4-[2-[4-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;[3-[4-[4-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]phenyl]sulfonylphenoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;[2-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl)oxy-4-hydroxy-4-methylcyclohexyl]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate?
The IUPAC name of [3-[2-[4-[[4-[2-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]ethoxy]phenyl]methyl]phenoxy]ethoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;[3-[2-[4-[2-[4-[2-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;[3-[4-[[4-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]phenyl]methyl]phenoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;[3-[4-[2-[4-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;[3-[4-[4-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]phenyl]sulfonylphenoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;[2-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl)oxy-4-hydroxy-4-methylcyclohexyl]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate (CID 158288807) is [3-[2-[4-[[4-[2-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]ethoxy]phenyl]methyl]phenoxy]ethoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;[3-[2-[4-[2-[4-[2-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;[3-[4-[[4-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]phenyl]methyl]phenoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;[3-[4-[2-[4-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;[3-[4-[4-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]phenyl]sulfonylphenoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;[2-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl)oxy-4-hydroxy-4-methylcyclohexyl]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate.
What is the SMILES notation for [3-[2-[4-[[4-[2-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]ethoxy]phenyl]methyl]phenoxy]ethoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;[3-[2-[4-[2-[4-[2-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;[3-[4-[[4-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]phenyl]methyl]phenoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;[3-[4-[2-[4-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;[3-[4-[4-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]phenyl]sulfonylphenoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;[2-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl)oxy-4-hydroxy-4-methylcyclohexyl]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate?
The canonical SMILES for [3-[2-[4-[[4-[2-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]ethoxy]phenyl]methyl]phenoxy]ethoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;[3-[2-[4-[2-[4-[2-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;[3-[4-[[4-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]phenyl]methyl]phenoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;[3-[4-[2-[4-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;[3-[4-[4-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]phenyl]sulfonylphenoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;[2-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl)oxy-4-hydroxy-4-methylcyclohexyl]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate is CC(C)C1=CC2=CCC3C(C)(C(=O)OCC(C)(O)C4CCC(C)(O)C(OC(=O)C5(C)CCCC6(C)C7CCC(C(C)C)=CC7=CCC56)C4)CCCC3(C)C2CC1.CC(C)c1ccc2c(c1)CCC1C(C)(C(=O)OCC(O)COCCOc3ccc(C(C)(C)c4ccc(OCCOCC(O)COC(=O)C5(C)CCCC6(C)c7ccc(C(C)C)cc7CCC56)cc4)cc3)CCCC21C.CC(C)c1ccc2c(c1)CCC1C(C)(C(=O)OCC(O)COCCOc3ccc(Cc4ccc(OCCOCC(O)COC(=O)C5(C)CCCC6(C)c7ccc(C(C)C)cc7CCC56)cc4)cc3)CCCC21C.CC(C)c1ccc2c(c1)CCC1C(C)(C(=O)OCC(O)COc3ccc(C(C)(C)c4ccc(OCC(O)COC(=O)C5(C)CCCC6(C)c7ccc(C(C)C)cc7CCC56)cc4)cc3)CCCC21C.CC(C)c1ccc2c(c1)CCC1C(C)(C(=O)OCC(O)COc3ccc(Cc4ccc(OCC(O)COC(=O)C5(C)CCCC6(C)c7ccc(C(C)C)cc7CCC56)cc4)cc3)CCCC21C.CC(C)c1ccc2c(c1)CCC1C(C)(C(=O)OCC(O)COc3ccc(S(=O)(=O)c4ccc(OCC(O)COC(=O)C5(C)CCCC6(C)c7ccc(C(C)C)cc7CCC56)cc4)cc3)CCCC21C.
What is the InChIKey of [3-[2-[4-[[4-[2-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]ethoxy]phenyl]methyl]phenoxy]ethoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;[3-[2-[4-[2-[4-[2-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;[3-[4-[[4-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]phenyl]methyl]phenoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;[3-[4-[2-[4-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;[3-[4-[4-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]phenyl]sulfonylphenoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;[2-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl)oxy-4-hydroxy-4-methylcyclohexyl]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate?
The InChIKey is GLCLLQMPTJEDBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H88O10.C63H84O10.C61H80O8.C59H76O8.C58H74O10S.C50H76O6/c1-43(2)45-13-25-55-47(37-45)15-27-57-62(55,7)29-11-31-64(57,9)59(68)74-41-51(66)39-70-33-35-72-53-21-17-49(18-22-53)61(5,6)50-19-23-54(24-20-50)73-36-34-71-40-52(67)42-75-60(69)65(10)32-12-30-63(8)56-26-14-46(44(3)4)38-48(56)16-28-58(63)65;1-42(2)46-15-23-54-48(36-46)17-25-56-60(54,5)27-9-29-62(56,7)58(66)72-40-50(64)38-68-31-33-70-52-19-11-44(12-20-52)35-45-13-21-53(22-14-45)71-34-32-69-39-51(65)41-73-59(67)63(8)30-10-28-61(6)55-24-16-47(43(3)4)37-49(55)18-26-57(61)63;1-39(2)41-13-25-51-43(33-41)15-27-53-58(51,7)29-11-31-60(53,9)55(64)68-37-47(62)35-66-49-21-17-45(18-22-49)57(5,6)46-19-23-50(24-20-46)67-36-48(63)38-69-56(65)61(10)32-12-30-59(8)52-26-14-42(40(3)4)34-44(52)16-28-54(59)61;1-38(2)42-15-23-50-44(32-42)17-25-52-56(50,5)27-9-29-58(52,7)54(62)66-36-46(60)34-64-48-19-11-40(12-20-48)31-41-13-21-49(22-14-41)65-35-47(61)37-67-55(63)59(8)30-10-28-57(6)51-24-16-43(39(3)4)33-45(51)18-26-53(57)59;1-37(2)39-11-23-49-41(31-39)13-25-51-55(49,5)27-9-29-57(51,7)53(61)67-35-43(59)33-65-45-15-19-47(20-16-45)69(63,64)48-21-17-46(18-22-48)66-34-44(60)36-68-54(62)58(8)30-10-28-56(6)50-24-12-40(38(3)4)32-42(50)14-26-52(56)58;1-31(2)33-13-17-38-35(27-33)15-19-40-45(38,5)22-11-24-47(40,7)43(51)55-30-50(10,54)37-21-26-49(9,53)42(29-37)56-44(52)48(8)25-12-23-46(6)39-18-14-34(32(3)4)28-36(39)16-20-41(46)48/h13-14,17-26,37-38,43-44,51-52,57-58,66-67H,11-12,15-16,27-36,39-42H2,1-10H3;11-16,19-24,36-37,42-43,50-51,56-57,64-65H,9-10,17-18,25-35,38-41H2,1-8H3;13-14,17-26,33-34,39-40,47-48,53-54,62-63H,11-12,15-16,27-32,35-38H2,1-10H3;11-16,19-24,32-33,38-39,46-47,52-53,60-61H,9-10,17-18,25-31,34-37H2,1-8H3;11-12,15-24,31-32,37-38,43-44,51-52,59-60H,9-10,13-14,25-30,33-36H2,1-8H3;15-16,27-28,31-32,37-42,53-54H,11-14,17-26,29-30H2,1-10H3.
What are the key properties of [3-[2-[4-[[4-[2-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]ethoxy]phenyl]methyl]phenoxy]ethoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;[3-[2-[4-[2-[4-[2-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;[3-[4-[[4-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]phenyl]methyl]phenoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;[3-[4-[2-[4-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;[3-[4-[4-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]phenyl]sulfonylphenoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;[2-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl)oxy-4-hydroxy-4-methylcyclohexyl]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate?
[3-[2-[4-[[4-[2-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]ethoxy]phenyl]methyl]phenoxy]ethoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;[3-[2-[4-[2-[4-[2-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;[3-[4-[[4-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]phenyl]methyl]phenoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;[3-[4-[2-[4-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;[3-[4-[4-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]phenyl]sulfonylphenoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;[2-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl)oxy-4-hydroxy-4-methylcyclohexyl]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate has a molecular weight of 5621.76 g/mol, XLogP of 69.35, 100 rotatable bonds, 12 hydrogen bond donors, and 52 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[4-[[4-[2-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]ethoxy]phenyl]methyl]phenoxy]ethoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;[3-[2-[4-[2-[4-[2-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;[3-[4-[[4-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]phenyl]methyl]phenoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;[3-[4-[2-[4-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;[3-[4-[4-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]phenyl]sulfonylphenoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;[2-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl)oxy-4-hydroxy-4-methylcyclohexyl]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate is sourced from PubChem (CID 158288807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).