[2-[2-[[(3S,8R,10R,13S,14S,16S,17S)-3,17-dihydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-3-methyloxan-4-yl]oxy-4-hydroxy-5-(4-nitrophenoxy)carbonyloxyoxan-3-yl] 4-methoxybenzoate;[2-[2-[[(3S,8R,10R,13S,14S,16S,17S)-3,17-dihydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-3-methyloxan-4-yl]oxy-5-hydroxy-4-[2-(4-nitrophenoxy)-2-oxoethyl]oxan-3-yl] 4-methylbenzoate;[4,5-dihydroxy-2-[5-hydroxy-2-[[(3S,8R,10R,13S,14S,16S,17S)-17-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-3-(4-nitrophenoxy)carbonyloxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-3-methyloxan-4-yl]oxyoxan-3-yl] 4-methoxybenzoate;[2-[2-[[(3R,8R,10R,13S,14S,16S,17S)-3-[[(3S,8R,10R,13S,14S,16S,17S)-16-[4-[4,5-dihydroxy-3-(4-methoxybenzoyl)oxyoxan-2-yl]oxy-5-hydroxy-3-methyloxan-2-yl]oxy-17-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]-17-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-3-methyloxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methylbenzoate

C253H349N3O75 — CID 161469913

IUPAC[2-[2-[[(3S,8R,10R,13S,14S,16S,17S)-3,17-dihydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-3-methyloxan-4-yl]oxy-4-hydroxy-5-(4-nitrophenoxy)carbonyloxyoxan-3-yl] 4-methoxybenzoate;[2-[2-[[(3S,8R,10R,13S,14S,16S,17S)-3,17-dihydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-3-methyloxan-4-yl]oxy-5-hydroxy-4-[2-(4-nitrophenoxy)-2-oxoethyl]oxan-3-yl] 4-methylbenzoate;[4,5-dihydroxy-2-[5-hydroxy-2-[[(3S,8R,10R,13S,14S,16S,17S)-17-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-3-(4-nitrophenoxy)carbonyloxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-3-methyloxan-4-yl]oxyoxan-3-yl] 4-methoxybenzoate;[2-[2-[[(3R,8R,10R,13S,14S,16S,17S)-3-[[(3S,8R,10R,13S,14S,16S,17S)-16-[4-[4,5-dihydroxy-3-(4-methoxybenzoyl)oxyoxan-2-yl]oxy-5-hydroxy-3-methyloxan-2-yl]oxy-17-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]-17-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-3-methyloxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methylbenzoate
SMILESCOc1ccc(C(=O)OC2C(OC3C(O)COC(O[C@H]4C[C@H]5[C@@H]6CC=C7C[C@@H](O)CC[C@]7(C)C6CC[C@]5(C)[C@@]4(O)[C@H](C)C(=O)CCC(C)C)C3C)OCC(OC(=O)Oc3ccc([N+](=O)[O-])cc3)C2O)cc1.COc1ccc(C(=O)OC2C(OC3C(O)COC(O[C@H]4C[C@H]5[C@@H]6CC=C7C[C@@H](OC(=O)O[C@@H]8CC[C@@]9(C)C(=CC[C@@H]%10C9CC[C@@]9(C)[C@H]%10C[C@H](OC%10OCC(O)C(OC%11OCC(O)C(O)C%11OC(=O)c%11ccc(C)cc%11)C%10C)[C@]9(O)[C@H](C)C(=O)CCC(C)C)C8)CC[C@]7(C)C6CC[C@]5(C)[C@@]4(O)[C@H](C)C(=O)CCC(C)C)C3C)OCC(O)C2O)cc1.COc1ccc(C(=O)OC2C(OC3C(O)COC(O[C@H]4C[C@H]5[C@@H]6CC=C7C[C@@H](OC(=O)Oc8ccc([N+](=O)[O-])cc8)CC[C@]7(C)C6CC[C@]5(C)[C@@]4(O)[C@H](C)C(=O)CCC(C)C)C3C)OCC(O)C2O)cc1.Cc1ccc(C(=O)OC2C(OC3C(O)COC(O[C@H]4C[C@H]5[C@@H]6CC=C7C[C@@H](O)CC[C@]7(C)C6CC[C@]5(C)[C@@]4(O)[C@H](C)C(=O)CCC(C)C)C3C)OCC(O)C2CC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C93H134O26.C54H73NO15.2C53H71NO17/c1-47(2)15-29-67(94)52(8)92(105)73(114-83-50(6)77(71(98)45-108-83)118-85-79(75(100)69(96)43-110-85)116-81(102)54-19-17-49(5)18-20-54)41-65-61-27-23-56-39-59(31-35-88(56,10)63(61)33-37-90(65,92)12)112-87(104)113-60-32-36-89(11)57(40-60)24-28-62-64(89)34-38-91(13)66(62)42-74(93(91,106)53(9)68(95)30-16-48(3)4)115-84-51(7)78(72(99)46-109-84)119-86-80(76(101)70(97)44-111-86)117-82(103)55-21-25-58(107-14)26-22-55;1-29(2)8-19-42(57)32(5)54(62)45(26-41-38-18-13-34-24-36(56)20-22-52(34,6)40(38)21-23-53(41,54)7)68-50-31(4)47(44(59)28-65-50)70-51-48(69-49(61)33-11-9-30(3)10-12-33)39(43(58)27-66-51)25-46(60)67-37-16-14-35(15-17-37)55(63)64;1-28(2)8-19-40(56)30(4)53(61)43(25-39-37-18-11-32-24-34(55)20-22-51(32,5)38(37)21-23-52(39,53)6)69-48-29(3)45(41(57)26-65-48)71-49-46(70-47(59)31-9-14-35(64-7)15-10-31)44(58)42(27-66-49)68-50(60)67-36-16-12-33(13-17-36)54(62)63;1-28(2)8-19-40(55)30(4)53(61)43(69-48-29(3)45(42(57)27-65-48)71-49-46(44(58)41(56)26-66-49)70-47(59)31-9-14-34(64-7)15-10-31)25-39-37-18-11-32-24-36(20-22-51(32,5)38(37)21-23-52(39,53)6)68-50(60)67-35-16-12-33(13-17-35)54(62)63/h17-26,47-48,50-53,59-66,69-80,83-86,96-101,105-106H,15-16,27-46H2,1-14H3;9-17,29,31-32,36,38-41,43-45,47-48,50-51,56,58-59,62H,8,18-28H2,1-7H3;9-17,28-30,34,37-39,41-46,48-49,55,57-58,61H,8,18-27H2,1-7H3;9-17,28-30,36-39,41-46,48-49,56-58,61H,8,18-27H2,1-7H3/t50?,51?,52-,53-,59-,60+,61-,62-,63?,64?,65+,66+,69?,70?,71?,72?,73+,74+,75?,76?,77?,78?,79?,80?,83?,84?,85?,86?,88+,89+,90+,91+,92-,93-;31?,32-,36+,38-,39?,40?,41+,43?,44?,45+,47?,48?,50?,51?,52+,53+,54-;29?,30-,34+,37-,38?,39+,41?,42?,43+,44?,45?,46?,48?,49?,51+,52+,53-;29?,30-,36+,37-,38?,39+,41?,42?,43+,44?,45?,46?,48?,49?,51+,52+,53-/m1111/s1
InChIKeyWCYCHDWKLWFASO-ZVUTWYHUSA-N
MW4632.52 g/mol
LogP31.85
Rot. Bonds70

About [2-[2-[[(3S,8R,10R,13S,14S,16S,17S)-3,17-dihydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-3-methyloxan-4-yl]oxy-4-hydroxy-5-(4-nitrophenoxy)carbonyloxyoxan-3-yl] 4-methoxybenzoate;[2-[2-[[(3S,8R,10R,13S,14S,16S,17S)-3,17-dihydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-3-methyloxan-4-yl]oxy-5-hydroxy-4-[2-(4-nitrophenoxy)-2-oxoethyl]oxan-3-yl] 4-methylbenzoate;[4,5-dihydroxy-2-[5-hydroxy-2-[[(3S,8R,10R,13S,14S,16S,17S)-17-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-3-(4-nitrophenoxy)carbonyloxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-3-methyloxan-4-yl]oxyoxan-3-yl] 4-methoxybenzoate;[2-[2-[[(3R,8R,10R,13S,14S,16S,17S)-3-[[(3S,8R,10R,13S,14S,16S,17S)-16-[4-[4,5-dihydroxy-3-(4-methoxybenzoyl)oxyoxan-2-yl]oxy-5-hydroxy-3-methyloxan-2-yl]oxy-17-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]-17-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-3-methyloxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methylbenzoate

[2-[2-[[(3S,8R,10R,13S,14S,16S,17S)-3,17-dihydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-3-methyloxan-4-yl]oxy-4-hydroxy-5-(4-nitrophenoxy)carbonyloxyoxan-3-yl] 4-methoxybenzoate;[2-[2-[[(3S,8R,10R,13S,14S,16S,17S)-3,17-dihydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-3-methyloxan-4-yl]oxy-5-hydroxy-4-[2-(4-nitrophenoxy)-2-oxoethyl]oxan-3-yl] 4-methylbenzoate;[4,5-dihydroxy-2-[5-hydroxy-2-[[(3S,8R,10R,13S,14S,16S,17S)-17-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-3-(4-nitrophenoxy)carbonyloxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-3-methyloxan-4-yl]oxyoxan-3-yl] 4-methoxybenzoate;[2-[2-[[(3R,8R,10R,13S,14S,16S,17S)-3-[[(3S,8R,10R,13S,14S,16S,17S)-16-[4-[4,5-dihydroxy-3-(4-methoxybenzoyl)oxyoxan-2-yl]oxy-5-hydroxy-3-methyloxan-2-yl]oxy-17-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]-17-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-3-methyloxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methylbenzoate (PubChem CID 161469913) has the molecular formula C253H349N3O75 and a molecular weight of 4632.52 g/mol. Its IUPAC name is [2-[2-[[(3S,8R,10R,13S,14S,16S,17S)-3,17-dihydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-3-methyloxan-4-yl]oxy-4-hydroxy-5-(4-nitrophenoxy)carbonyloxyoxan-3-yl] 4-methoxybenzoate;[2-[2-[[(3S,8R,10R,13S,14S,16S,17S)-3,17-dihydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-3-methyloxan-4-yl]oxy-5-hydroxy-4-[2-(4-nitrophenoxy)-2-oxoethyl]oxan-3-yl] 4-methylbenzoate;[4,5-dihydroxy-2-[5-hydroxy-2-[[(3S,8R,10R,13S,14S,16S,17S)-17-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-3-(4-nitrophenoxy)carbonyloxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-3-methyloxan-4-yl]oxyoxan-3-yl] 4-methoxybenzoate;[2-[2-[[(3R,8R,10R,13S,14S,16S,17S)-3-[[(3S,8R,10R,13S,14S,16S,17S)-16-[4-[4,5-dihydroxy-3-(4-methoxybenzoyl)oxyoxan-2-yl]oxy-5-hydroxy-3-methyloxan-2-yl]oxy-17-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]-17-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-3-methyloxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methylbenzoate.

Molecular Properties

Compound Name[2-[2-[[(3S,8R,10R,13S,14S,16S,17S)-3,17-dihydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-3-methyloxan-4-yl]oxy-4-hydroxy-5-(4-nitrophenoxy)carbonyloxyoxan-3-yl] 4-methoxybenzoate;[2-[2-[[(3S,8R,10R,13S,14S,16S,17S)-3,17-dihydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-3-methyloxan-4-yl]oxy-5-hydroxy-4-[2-(4-nitrophenoxy)-2-oxoethyl]oxan-3-yl] 4-methylbenzoate;[4,5-dihydroxy-2-[5-hydroxy-2-[[(3S,8R,10R,13S,14S,16S,17S)-17-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-3-(4-nitrophenoxy)carbonyloxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-3-methyloxan-4-yl]oxyoxan-3-yl] 4-methoxybenzoate;[2-[2-[[(3R,8R,10R,13S,14S,16S,17S)-3-[[(3S,8R,10R,13S,14S,16S,17S)-16-[4-[4,5-dihydroxy-3-(4-methoxybenzoyl)oxyoxan-2-yl]oxy-5-hydroxy-3-methyloxan-2-yl]oxy-17-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]-17-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-3-methyloxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methylbenzoate
PubChem CID161469913
Molecular FormulaC253H349N3O75
Molecular Weight4632.52 g/mol
Exact Mass4629.36
IUPAC Name[2-[2-[[(3S,8R,10R,13S,14S,16S,17S)-3,17-dihydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-3-methyloxan-4-yl]oxy-4-hydroxy-5-(4-nitrophenoxy)carbonyloxyoxan-3-yl] 4-methoxybenzoate;[2-[2-[[(3S,8R,10R,13S,14S,16S,17S)-3,17-dihydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-3-methyloxan-4-yl]oxy-5-hydroxy-4-[2-(4-nitrophenoxy)-2-oxoethyl]oxan-3-yl] 4-methylbenzoate;[4,5-dihydroxy-2-[5-hydroxy-2-[[(3S,8R,10R,13S,14S,16S,17S)-17-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-3-(4-nitrophenoxy)carbonyloxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-3-methyloxan-4-yl]oxyoxan-3-yl] 4-methoxybenzoate;[2-[2-[[(3R,8R,10R,13S,14S,16S,17S)-3-[[(3S,8R,10R,13S,14S,16S,17S)-16-[4-[4,5-dihydroxy-3-(4-methoxybenzoyl)oxyoxan-2-yl]oxy-5-hydroxy-3-methyloxan-2-yl]oxy-17-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]-17-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-3-methyloxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methylbenzoate
SMILESCOc1ccc(C(=O)OC2C(OC3C(O)COC(O[C@H]4C[C@H]5[C@@H]6CC=C7C[C@@H](O)CC[C@]7(C)C6CC[C@]5(C)[C@@]4(O)[C@H](C)C(=O)CCC(C)C)C3C)OCC(OC(=O)Oc3ccc([N+](=O)[O-])cc3)C2O)cc1.COc1ccc(C(=O)OC2C(OC3C(O)COC(O[C@H]4C[C@H]5[C@@H]6CC=C7C[C@@H](OC(=O)O[C@@H]8CC[C@@]9(C)C(=CC[C@@H]%10C9CC[C@@]9(C)[C@H]%10C[C@H](OC%10OCC(O)C(OC%11OCC(O)C(O)C%11OC(=O)c%11ccc(C)cc%11)C%10C)[C@]9(O)[C@H](C)C(=O)CCC(C)C)C8)CC[C@]7(C)C6CC[C@]5(C)[C@@]4(O)[C@H](C)C(=O)CCC(C)C)C3C)OCC(O)C2O)cc1.COc1ccc(C(=O)OC2C(OC3C(O)COC(O[C@H]4C[C@H]5[C@@H]6CC=C7C[C@@H](OC(=O)Oc8ccc([N+](=O)[O-])cc8)CC[C@]7(C)C6CC[C@]5(C)[C@@]4(O)[C@H](C)C(=O)CCC(C)C)C3C)OCC(O)C2O)cc1.Cc1ccc(C(=O)OC2C(OC3C(O)COC(O[C@H]4C[C@H]5[C@@H]6CC=C7C[C@@H](O)CC[C@]7(C)C6CC[C@]5(C)[C@@]4(O)[C@H](C)C(=O)CCC(C)C)C3C)OCC(O)C2CC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C93H134O26.C54H73NO15.2C53H71NO17/c1-47(2)15-29-67(94)52(8)92(105)73(114-83-50(6)77(71(98)45-108-83)118-85-79(75(100)69(96)43-110-85)116-81(102)54-19-17-49(5)18-20-54)41-65-61-27-23-56-39-59(31-35-88(56,10)63(61)33-37-90(65,92)12)112-87(104)113-60-32-36-89(11)57(40-60)24-28-62-64(89)34-38-91(13)66(62)42-74(93(91,106)53(9)68(95)30-16-48(3)4)115-84-51(7)78(72(99)46-109-84)119-86-80(76(101)70(97)44-111-86)117-82(103)55-21-25-58(107-14)26-22-55;1-29(2)8-19-42(57)32(5)54(62)45(26-41-38-18-13-34-24-36(56)20-22-52(34,6)40(38)21-23-53(41,54)7)68-50-31(4)47(44(59)28-65-50)70-51-48(69-49(61)33-11-9-30(3)10-12-33)39(43(58)27-66-51)25-46(60)67-37-16-14-35(15-17-37)55(63)64;1-28(2)8-19-40(56)30(4)53(61)43(25-39-37-18-11-32-24-34(55)20-22-51(32,5)38(37)21-23-52(39,53)6)69-48-29(3)45(41(57)26-65-48)71-49-46(70-47(59)31-9-14-35(64-7)15-10-31)44(58)42(27-66-49)68-50(60)67-36-16-12-33(13-17-36)54(62)63;1-28(2)8-19-40(55)30(4)53(61)43(69-48-29(3)45(42(57)27-65-48)71-49-46(44(58)41(56)26-66-49)70-47(59)31-9-14-34(64-7)15-10-31)25-39-37-18-11-32-24-36(20-22-51(32,5)38(37)21-23-52(39,53)6)68-50(60)67-35-16-12-33(13-17-35)54(62)63/h17-26,47-48,50-53,59-66,69-80,83-86,96-101,105-106H,15-16,27-46H2,1-14H3;9-17,29,31-32,36,38-41,43-45,47-48,50-51,56,58-59,62H,8,18-28H2,1-7H3;9-17,28-30,34,37-39,41-46,48-49,55,57-58,61H,8,18-27H2,1-7H3;9-17,28-30,36-39,41-46,48-49,56-58,61H,8,18-27H2,1-7H3/t50?,51?,52-,53-,59-,60+,61-,62-,63?,64?,65+,66+,69?,70?,71?,72?,73+,74+,75?,76?,77?,78?,79?,80?,83?,84?,85?,86?,88+,89+,90+,91+,92-,93-;31?,32-,36+,38-,39?,40?,41+,43?,44?,45+,47?,48?,50?,51?,52+,53+,54-;29?,30-,34+,37-,38?,39+,41?,42?,43+,44?,45?,46?,48?,49?,51+,52+,53-;29?,30-,36+,37-,38?,39+,41?,42?,43+,44?,45?,46?,48?,49?,51+,52+,53-/m1111/s1
InChIKeyWCYCHDWKLWFASO-ZVUTWYHUSA-N
XLogP31.85
TPSA1096.05 Ų
H-Bond Donors20
H-Bond Acceptors75
Rotatable Bonds70
Heavy Atoms331
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004632.52
LogP ≤ 531.85
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1075

Analyze [2-[2-[[(3S,8R,10R,13S,14S,16S,17S)-3,17-dihydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-3-methyloxan-4-yl]oxy-4-hydroxy-5-(4-nitrophenoxy)carbonyloxyoxan-3-yl] 4-methoxybenzoate;[2-[2-[[(3S,8R,10R,13S,14S,16S,17S)-3,17-dihydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-3-methyloxan-4-yl]oxy-5-hydroxy-4-[2-(4-nitrophenoxy)-2-oxoethyl]oxan-3-yl] 4-methylbenzoate;[4,5-dihydroxy-2-[5-hydroxy-2-[[(3S,8R,10R,13S,14S,16S,17S)-17-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-3-(4-nitrophenoxy)carbonyloxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-3-methyloxan-4-yl]oxyoxan-3-yl] 4-methoxybenzoate;[2-[2-[[(3R,8R,10R,13S,14S,16S,17S)-3-[[(3S,8R,10R,13S,14S,16S,17S)-16-[4-[4,5-dihydroxy-3-(4-methoxybenzoyl)oxyoxan-2-yl]oxy-5-hydroxy-3-methyloxan-2-yl]oxy-17-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]-17-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-3-methyloxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methylbenzoate with MolForge

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Related Compounds

[4,5-dihydroxy-2-[5-hydroxy-2-[[(3S,8R,10R,13S,14S,16S,17S)-17-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-3-(4-nitrophenoxy)carbonyloxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-3-methyloxan-4-yl]oxyoxan-3-yl] 4-methylbenzoate
CID 90147788
[2-[3-acetyloxy-2-[[(3S,8R,10R,13S,14S,16S,17S)-3,17-dihydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxyoxan-4-yl]oxy-4-hydroxy-5-(4-nitrophenoxy)carbonyloxyoxan-3-yl] 4-methoxybenzoate
CID 90149107
[5-butanoyloxy-2-[2-[[(3S,8R,10R,13S,14S,16S,17S)-3,17-dihydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-3-methyloxan-4-yl]oxy-4-hydroxyoxan-3-yl] 4-methylbenzoate
CID 90147790
[2-[2-[[(3S,8R,10R,13S,14S,16S,17S)-3-(benzylcarbamoyloxy)-17-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-3-methyloxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methoxybenzoate
CID 90147830
[(2R,3S,4R,5S)-2-[(2S,3S,4R,5S)-3-acetyloxy-2-[[(3R,8S,9S,10R,13R,14R,16S,17R)-3,17-dihydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxyoxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methoxybenzoate
CID 162967062
[2-[2-[[(3S,8R,10R,13S,14S,16S,17S)-3-(6-aminohexylcarbamoyloxy)-17-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-3-methyloxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methylbenzoate
CID 90147786
[(3S,8R,10R,13S,14S,16S,17S)-16-[4-[4,5-dihydroxy-3-(4-methylbenzoyl)oxyoxan-2-yl]oxy-5-hydroxy-3-methyloxan-2-yl]oxy-17-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] imidazole-1-carboxylate
CID 90147784
[(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3-acetyloxy-2-[[(3S,8R,9S,10R,13S,14S,16S,17S)-3,17-dihydroxy-10,13-dimethyl-17-[(2S)-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxyoxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methoxybenzoate
CID 16749469
[(3S,8R,10R,13S,14S,16S,17S)-16-[3-acetyloxy-4-[4,5-dihydroxy-3-(4-methoxybenzoyl)oxyoxan-2-yl]oxy-5-hydroxyoxan-2-yl]oxy-17-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] imidazole-1-carboxylate
CID 90149084
[2-[3-acetyloxy-2-[[(3S,8R,10R,13S,14S,16S,17S)-3,17-dihydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxyoxan-4-yl]oxy-5-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexylcarbamoyloxy]-4-hydroxyoxan-3-yl] 4-methoxybenzoate
CID 90149089
[(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3-acetyloxy-2-[[(3S,8R,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxyoxan-4-yl]oxy-4-hydroxy-5-[(3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] 3,4-dimethoxybenzoate
CID 163185216
[(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3-acetyloxy-2-[[(3S,8R,9S,10R,13S,14S,16S,17S)-17-[(2R)-1-dodecanoyloxypropan-2-yl]-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxyoxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methoxybenzoate
CID 53237451

Frequently Asked Questions

What is the IUPAC name of [2-[2-[[(3S,8R,10R,13S,14S,16S,17S)-3,17-dihydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-3-methyloxan-4-yl]oxy-4-hydroxy-5-(4-nitrophenoxy)carbonyloxyoxan-3-yl] 4-methoxybenzoate;[2-[2-[[(3S,8R,10R,13S,14S,16S,17S)-3,17-dihydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-3-methyloxan-4-yl]oxy-5-hydroxy-4-[2-(4-nitrophenoxy)-2-oxoethyl]oxan-3-yl] 4-methylbenzoate;[4,5-dihydroxy-2-[5-hydroxy-2-[[(3S,8R,10R,13S,14S,16S,17S)-17-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-3-(4-nitrophenoxy)carbonyloxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-3-methyloxan-4-yl]oxyoxan-3-yl] 4-methoxybenzoate;[2-[2-[[(3R,8R,10R,13S,14S,16S,17S)-3-[[(3S,8R,10R,13S,14S,16S,17S)-16-[4-[4,5-dihydroxy-3-(4-methoxybenzoyl)oxyoxan-2-yl]oxy-5-hydroxy-3-methyloxan-2-yl]oxy-17-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]-17-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-3-methyloxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methylbenzoate?
The IUPAC name of [2-[2-[[(3S,8R,10R,13S,14S,16S,17S)-3,17-dihydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-3-methyloxan-4-yl]oxy-4-hydroxy-5-(4-nitrophenoxy)carbonyloxyoxan-3-yl] 4-methoxybenzoate;[2-[2-[[(3S,8R,10R,13S,14S,16S,17S)-3,17-dihydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-3-methyloxan-4-yl]oxy-5-hydroxy-4-[2-(4-nitrophenoxy)-2-oxoethyl]oxan-3-yl] 4-methylbenzoate;[4,5-dihydroxy-2-[5-hydroxy-2-[[(3S,8R,10R,13S,14S,16S,17S)-17-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-3-(4-nitrophenoxy)carbonyloxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-3-methyloxan-4-yl]oxyoxan-3-yl] 4-methoxybenzoate;[2-[2-[[(3R,8R,10R,13S,14S,16S,17S)-3-[[(3S,8R,10R,13S,14S,16S,17S)-16-[4-[4,5-dihydroxy-3-(4-methoxybenzoyl)oxyoxan-2-yl]oxy-5-hydroxy-3-methyloxan-2-yl]oxy-17-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]-17-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-3-methyloxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methylbenzoate (CID 161469913) is [2-[2-[[(3S,8R,10R,13S,14S,16S,17S)-3,17-dihydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-3-methyloxan-4-yl]oxy-4-hydroxy-5-(4-nitrophenoxy)carbonyloxyoxan-3-yl] 4-methoxybenzoate;[2-[2-[[(3S,8R,10R,13S,14S,16S,17S)-3,17-dihydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-3-methyloxan-4-yl]oxy-5-hydroxy-4-[2-(4-nitrophenoxy)-2-oxoethyl]oxan-3-yl] 4-methylbenzoate;[4,5-dihydroxy-2-[5-hydroxy-2-[[(3S,8R,10R,13S,14S,16S,17S)-17-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-3-(4-nitrophenoxy)carbonyloxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-3-methyloxan-4-yl]oxyoxan-3-yl] 4-methoxybenzoate;[2-[2-[[(3R,8R,10R,13S,14S,16S,17S)-3-[[(3S,8R,10R,13S,14S,16S,17S)-16-[4-[4,5-dihydroxy-3-(4-methoxybenzoyl)oxyoxan-2-yl]oxy-5-hydroxy-3-methyloxan-2-yl]oxy-17-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]-17-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-3-methyloxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methylbenzoate.
What is the SMILES notation for [2-[2-[[(3S,8R,10R,13S,14S,16S,17S)-3,17-dihydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-3-methyloxan-4-yl]oxy-4-hydroxy-5-(4-nitrophenoxy)carbonyloxyoxan-3-yl] 4-methoxybenzoate;[2-[2-[[(3S,8R,10R,13S,14S,16S,17S)-3,17-dihydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-3-methyloxan-4-yl]oxy-5-hydroxy-4-[2-(4-nitrophenoxy)-2-oxoethyl]oxan-3-yl] 4-methylbenzoate;[4,5-dihydroxy-2-[5-hydroxy-2-[[(3S,8R,10R,13S,14S,16S,17S)-17-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-3-(4-nitrophenoxy)carbonyloxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-3-methyloxan-4-yl]oxyoxan-3-yl] 4-methoxybenzoate;[2-[2-[[(3R,8R,10R,13S,14S,16S,17S)-3-[[(3S,8R,10R,13S,14S,16S,17S)-16-[4-[4,5-dihydroxy-3-(4-methoxybenzoyl)oxyoxan-2-yl]oxy-5-hydroxy-3-methyloxan-2-yl]oxy-17-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]-17-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-3-methyloxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methylbenzoate?
The canonical SMILES for [2-[2-[[(3S,8R,10R,13S,14S,16S,17S)-3,17-dihydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-3-methyloxan-4-yl]oxy-4-hydroxy-5-(4-nitrophenoxy)carbonyloxyoxan-3-yl] 4-methoxybenzoate;[2-[2-[[(3S,8R,10R,13S,14S,16S,17S)-3,17-dihydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-3-methyloxan-4-yl]oxy-5-hydroxy-4-[2-(4-nitrophenoxy)-2-oxoethyl]oxan-3-yl] 4-methylbenzoate;[4,5-dihydroxy-2-[5-hydroxy-2-[[(3S,8R,10R,13S,14S,16S,17S)-17-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-3-(4-nitrophenoxy)carbonyloxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-3-methyloxan-4-yl]oxyoxan-3-yl] 4-methoxybenzoate;[2-[2-[[(3R,8R,10R,13S,14S,16S,17S)-3-[[(3S,8R,10R,13S,14S,16S,17S)-16-[4-[4,5-dihydroxy-3-(4-methoxybenzoyl)oxyoxan-2-yl]oxy-5-hydroxy-3-methyloxan-2-yl]oxy-17-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]-17-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-3-methyloxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methylbenzoate is COc1ccc(C(=O)OC2C(OC3C(O)COC(O[C@H]4C[C@H]5[C@@H]6CC=C7C[C@@H](O)CC[C@]7(C)C6CC[C@]5(C)[C@@]4(O)[C@H](C)C(=O)CCC(C)C)C3C)OCC(OC(=O)Oc3ccc([N+](=O)[O-])cc3)C2O)cc1.COc1ccc(C(=O)OC2C(OC3C(O)COC(O[C@H]4C[C@H]5[C@@H]6CC=C7C[C@@H](OC(=O)O[C@@H]8CC[C@@]9(C)C(=CC[C@@H]%10C9CC[C@@]9(C)[C@H]%10C[C@H](OC%10OCC(O)C(OC%11OCC(O)C(O)C%11OC(=O)c%11ccc(C)cc%11)C%10C)[C@]9(O)[C@H](C)C(=O)CCC(C)C)C8)CC[C@]7(C)C6CC[C@]5(C)[C@@]4(O)[C@H](C)C(=O)CCC(C)C)C3C)OCC(O)C2O)cc1.COc1ccc(C(=O)OC2C(OC3C(O)COC(O[C@H]4C[C@H]5[C@@H]6CC=C7C[C@@H](OC(=O)Oc8ccc([N+](=O)[O-])cc8)CC[C@]7(C)C6CC[C@]5(C)[C@@]4(O)[C@H](C)C(=O)CCC(C)C)C3C)OCC(O)C2O)cc1.Cc1ccc(C(=O)OC2C(OC3C(O)COC(O[C@H]4C[C@H]5[C@@H]6CC=C7C[C@@H](O)CC[C@]7(C)C6CC[C@]5(C)[C@@]4(O)[C@H](C)C(=O)CCC(C)C)C3C)OCC(O)C2CC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of [2-[2-[[(3S,8R,10R,13S,14S,16S,17S)-3,17-dihydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-3-methyloxan-4-yl]oxy-4-hydroxy-5-(4-nitrophenoxy)carbonyloxyoxan-3-yl] 4-methoxybenzoate;[2-[2-[[(3S,8R,10R,13S,14S,16S,17S)-3,17-dihydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-3-methyloxan-4-yl]oxy-5-hydroxy-4-[2-(4-nitrophenoxy)-2-oxoethyl]oxan-3-yl] 4-methylbenzoate;[4,5-dihydroxy-2-[5-hydroxy-2-[[(3S,8R,10R,13S,14S,16S,17S)-17-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-3-(4-nitrophenoxy)carbonyloxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-3-methyloxan-4-yl]oxyoxan-3-yl] 4-methoxybenzoate;[2-[2-[[(3R,8R,10R,13S,14S,16S,17S)-3-[[(3S,8R,10R,13S,14S,16S,17S)-16-[4-[4,5-dihydroxy-3-(4-methoxybenzoyl)oxyoxan-2-yl]oxy-5-hydroxy-3-methyloxan-2-yl]oxy-17-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]-17-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-3-methyloxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methylbenzoate?
The InChIKey is WCYCHDWKLWFASO-ZVUTWYHUSA-N. The full InChI is InChI=1S/C93H134O26.C54H73NO15.2C53H71NO17/c1-47(2)15-29-67(94)52(8)92(105)73(114-83-50(6)77(71(98)45-108-83)118-85-79(75(100)69(96)43-110-85)116-81(102)54-19-17-49(5)18-20-54)41-65-61-27-23-56-39-59(31-35-88(56,10)63(61)33-37-90(65,92)12)112-87(104)113-60-32-36-89(11)57(40-60)24-28-62-64(89)34-38-91(13)66(62)42-74(93(91,106)53(9)68(95)30-16-48(3)4)115-84-51(7)78(72(99)46-109-84)119-86-80(76(101)70(97)44-111-86)117-82(103)55-21-25-58(107-14)26-22-55;1-29(2)8-19-42(57)32(5)54(62)45(26-41-38-18-13-34-24-36(56)20-22-52(34,6)40(38)21-23-53(41,54)7)68-50-31(4)47(44(59)28-65-50)70-51-48(69-49(61)33-11-9-30(3)10-12-33)39(43(58)27-66-51)25-46(60)67-37-16-14-35(15-17-37)55(63)64;1-28(2)8-19-40(56)30(4)53(61)43(25-39-37-18-11-32-24-34(55)20-22-51(32,5)38(37)21-23-52(39,53)6)69-48-29(3)45(41(57)26-65-48)71-49-46(70-47(59)31-9-14-35(64-7)15-10-31)44(58)42(27-66-49)68-50(60)67-36-16-12-33(13-17-36)54(62)63;1-28(2)8-19-40(55)30(4)53(61)43(69-48-29(3)45(42(57)27-65-48)71-49-46(44(58)41(56)26-66-49)70-47(59)31-9-14-34(64-7)15-10-31)25-39-37-18-11-32-24-36(20-22-51(32,5)38(37)21-23-52(39,53)6)68-50(60)67-35-16-12-33(13-17-35)54(62)63/h17-26,47-48,50-53,59-66,69-80,83-86,96-101,105-106H,15-16,27-46H2,1-14H3;9-17,29,31-32,36,38-41,43-45,47-48,50-51,56,58-59,62H,8,18-28H2,1-7H3;9-17,28-30,34,37-39,41-46,48-49,55,57-58,61H,8,18-27H2,1-7H3;9-17,28-30,36-39,41-46,48-49,56-58,61H,8,18-27H2,1-7H3/t50?,51?,52-,53-,59-,60+,61-,62-,63?,64?,65+,66+,69?,70?,71?,72?,73+,74+,75?,76?,77?,78?,79?,80?,83?,84?,85?,86?,88+,89+,90+,91+,92-,93-;31?,32-,36+,38-,39?,40?,41+,43?,44?,45+,47?,48?,50?,51?,52+,53+,54-;29?,30-,34+,37-,38?,39+,41?,42?,43+,44?,45?,46?,48?,49?,51+,52+,53-;29?,30-,36+,37-,38?,39+,41?,42?,43+,44?,45?,46?,48?,49?,51+,52+,53-/m1111/s1.
What are the key properties of [2-[2-[[(3S,8R,10R,13S,14S,16S,17S)-3,17-dihydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-3-methyloxan-4-yl]oxy-4-hydroxy-5-(4-nitrophenoxy)carbonyloxyoxan-3-yl] 4-methoxybenzoate;[2-[2-[[(3S,8R,10R,13S,14S,16S,17S)-3,17-dihydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-3-methyloxan-4-yl]oxy-5-hydroxy-4-[2-(4-nitrophenoxy)-2-oxoethyl]oxan-3-yl] 4-methylbenzoate;[4,5-dihydroxy-2-[5-hydroxy-2-[[(3S,8R,10R,13S,14S,16S,17S)-17-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-3-(4-nitrophenoxy)carbonyloxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-3-methyloxan-4-yl]oxyoxan-3-yl] 4-methoxybenzoate;[2-[2-[[(3R,8R,10R,13S,14S,16S,17S)-3-[[(3S,8R,10R,13S,14S,16S,17S)-16-[4-[4,5-dihydroxy-3-(4-methoxybenzoyl)oxyoxan-2-yl]oxy-5-hydroxy-3-methyloxan-2-yl]oxy-17-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]-17-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-3-methyloxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methylbenzoate?
[2-[2-[[(3S,8R,10R,13S,14S,16S,17S)-3,17-dihydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-3-methyloxan-4-yl]oxy-4-hydroxy-5-(4-nitrophenoxy)carbonyloxyoxan-3-yl] 4-methoxybenzoate;[2-[2-[[(3S,8R,10R,13S,14S,16S,17S)-3,17-dihydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-3-methyloxan-4-yl]oxy-5-hydroxy-4-[2-(4-nitrophenoxy)-2-oxoethyl]oxan-3-yl] 4-methylbenzoate;[4,5-dihydroxy-2-[5-hydroxy-2-[[(3S,8R,10R,13S,14S,16S,17S)-17-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-3-(4-nitrophenoxy)carbonyloxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-3-methyloxan-4-yl]oxyoxan-3-yl] 4-methoxybenzoate;[2-[2-[[(3R,8R,10R,13S,14S,16S,17S)-3-[[(3S,8R,10R,13S,14S,16S,17S)-16-[4-[4,5-dihydroxy-3-(4-methoxybenzoyl)oxyoxan-2-yl]oxy-5-hydroxy-3-methyloxan-2-yl]oxy-17-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]-17-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-3-methyloxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methylbenzoate has a molecular weight of 4632.52 g/mol, XLogP of 31.85, 70 rotatable bonds, 20 hydrogen bond donors, and 75 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[[(3S,8R,10R,13S,14S,16S,17S)-3,17-dihydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-3-methyloxan-4-yl]oxy-4-hydroxy-5-(4-nitrophenoxy)carbonyloxyoxan-3-yl] 4-methoxybenzoate;[2-[2-[[(3S,8R,10R,13S,14S,16S,17S)-3,17-dihydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-3-methyloxan-4-yl]oxy-5-hydroxy-4-[2-(4-nitrophenoxy)-2-oxoethyl]oxan-3-yl] 4-methylbenzoate;[4,5-dihydroxy-2-[5-hydroxy-2-[[(3S,8R,10R,13S,14S,16S,17S)-17-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-3-(4-nitrophenoxy)carbonyloxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-3-methyloxan-4-yl]oxyoxan-3-yl] 4-methoxybenzoate;[2-[2-[[(3R,8R,10R,13S,14S,16S,17S)-3-[[(3S,8R,10R,13S,14S,16S,17S)-16-[4-[4,5-dihydroxy-3-(4-methoxybenzoyl)oxyoxan-2-yl]oxy-5-hydroxy-3-methyloxan-2-yl]oxy-17-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]-17-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-3-methyloxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methylbenzoate is sourced from PubChem (CID 161469913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).