(2S)-4-[(1S,3aS,5aR,5bR,7aR,9R,11aR,11bR,13bS)-9-butanoyloxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-2-methyl-4-oxobutanoic acid;(2R)-4-[(1S,3aS,5aR,5bR,7aR,9R,11aR,11bR,13bS)-9-butanoyloxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-2-methyl-4-oxobutanoic acid;bis[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;tert-butyl (2S)-4-[(1S,3aS,5aR,5bR,7aR,9R,11aR,11bR,13bS)-9-butanoyloxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-2-methyl-4-oxobutanoate;tert-butyl 4-[(1S,3aS,5aR,5bR,7aR,9R,11aR,11bR,13bS)-9-butanoyloxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-4-oxobutanoate;deuterioethane;nonadeca-1,3,5,7,9,11,13,15,17-nonayne;octadeca-1,3,5,7,9,11,13,15,17-nonayne;sulfanylidene-[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;bis(2,2,2-trifluoroacetaldehyde)

C204H282F6O22S23 — CID 161321541

IUPAC(2S)-4-[(1S,3aS,5aR,5bR,7aR,9R,11aR,11bR,13bS)-9-butanoyloxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-2-methyl-4-oxobutanoic acid;(2R)-4-[(1S,3aS,5aR,5bR,7aR,9R,11aR,11bR,13bS)-9-butanoyloxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-2-methyl-4-oxobutanoic acid;bis[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;tert-butyl (2S)-4-[(1S,3aS,5aR,5bR,7aR,9R,11aR,11bR,13bS)-9-butanoyloxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-2-methyl-4-oxobutanoate;tert-butyl 4-[(1S,3aS,5aR,5bR,7aR,9R,11aR,11bR,13bS)-9-butanoyloxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-4-oxobutanoate;deuterioethane;nonadeca-1,3,5,7,9,11,13,15,17-nonayne;octadeca-1,3,5,7,9,11,13,15,17-nonayne;sulfanylidene-[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;bis(2,2,2-trifluoroacetaldehyde)
SMILESC#CC#CC#CC#CC#CC#CC#CC#CC#C.C#CC#CC#CC#CC#CC#CC#CC#CC#CC.CCCC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CCC4[C@@H]5[C@H](C(C)C)CC[C@]5(C(=O)CCC(=O)OC(C)(C)C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C.CCCC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CCC4[C@@H]5[C@H](C(C)C)CC[C@]5(C(=O)C[C@@H](C)C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C.CCCC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CCC4[C@@H]5[C@H](C(C)C)CC[C@]5(C(=O)C[C@H](C)C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C.CCCC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CCC4[C@@H]5[C@H](C(C)C)CC[C@]5(C(=O)C[C@H](C)C(=O)OC(C)(C)C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C.O=CC(F)(F)F.O=CC(F)(F)F.S=S=S=S=S=S=S=S=S=S=S.S=S=S=S=S=S=S=S=S=S=S=S.[2H]CC.[2H]CC
InChIInChI=1S/C42H70O5.C41H68O5.2C38H62O5.C19H4.C18H2.2C2HF3O.2C2H6.S12.S11/c1-13-14-34(44)46-33-19-20-39(10)30(38(33,8)9)18-21-41(12)31(39)16-15-29-35-28(26(2)3)17-22-42(35,24-23-40(29,41)11)32(43)25-27(4)36(45)47-37(5,6)7;1-12-13-33(43)45-32-20-21-38(9)29(37(32,7)8)19-22-40(11)30(38)15-14-28-35-27(26(2)3)18-23-41(35,25-24-39(28,40)10)31(42)16-17-34(44)46-36(4,5)6;2*1-10-11-31(40)43-30-16-17-35(7)27(34(30,5)6)15-18-37(9)28(35)13-12-26-32-25(23(2)3)14-19-38(32,21-20-36(26,37)8)29(39)22-24(4)33(41)42;1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2;2*3-2(4,5)1-6;2*1-2;1-3-5-7-9-11-12-10-8-6-4-2;1-3-5-7-9-11-10-8-6-4-2/h26-31,33,35H,13-25H2,1-12H3;26-30,32,35H,12-25H2,1-11H3;2*23-28,30,32H,10-22H2,1-9H3,(H,41,42);1H,2H3;1-2H;2*1H;2*1-2H3;;/t27-,28-,29?,30-,31+,33+,35-,39-,40+,41+,42+;27-,28?,29-,30+,32+,35-,38-,39+,40+,41+;24-,25+,26?,27+,28-,30-,32+,35+,36-,37-,38-;24-,25-,26?,27-,28+,30+,32-,35-,36+,37+,38+;;;;;;;;/m0010......../s1/i;;;;;;;;2*1D;;
InChIKeyVKFCABCCCLTPCI-JCRRYGIVSA-N
MW3940.02 g/mol
LogP43.17
Rot. Bonds32

About (2S)-4-[(1S,3aS,5aR,5bR,7aR,9R,11aR,11bR,13bS)-9-butanoyloxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-2-methyl-4-oxobutanoic acid;(2R)-4-[(1S,3aS,5aR,5bR,7aR,9R,11aR,11bR,13bS)-9-butanoyloxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-2-methyl-4-oxobutanoic acid;bis[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;tert-butyl (2S)-4-[(1S,3aS,5aR,5bR,7aR,9R,11aR,11bR,13bS)-9-butanoyloxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-2-methyl-4-oxobutanoate;tert-butyl 4-[(1S,3aS,5aR,5bR,7aR,9R,11aR,11bR,13bS)-9-butanoyloxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-4-oxobutanoate;deuterioethane;nonadeca-1,3,5,7,9,11,13,15,17-nonayne;octadeca-1,3,5,7,9,11,13,15,17-nonayne;sulfanylidene-[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;bis(2,2,2-trifluoroacetaldehyde)

(2S)-4-[(1S,3aS,5aR,5bR,7aR,9R,11aR,11bR,13bS)-9-butanoyloxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-2-methyl-4-oxobutanoic acid;(2R)-4-[(1S,3aS,5aR,5bR,7aR,9R,11aR,11bR,13bS)-9-butanoyloxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-2-methyl-4-oxobutanoic acid;bis[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;tert-butyl (2S)-4-[(1S,3aS,5aR,5bR,7aR,9R,11aR,11bR,13bS)-9-butanoyloxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-2-methyl-4-oxobutanoate;tert-butyl 4-[(1S,3aS,5aR,5bR,7aR,9R,11aR,11bR,13bS)-9-butanoyloxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-4-oxobutanoate;deuterioethane;nonadeca-1,3,5,7,9,11,13,15,17-nonayne;octadeca-1,3,5,7,9,11,13,15,17-nonayne;sulfanylidene-[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;bis(2,2,2-trifluoroacetaldehyde) (PubChem CID 161321541) has the molecular formula C204H282F6O22S23 and a molecular weight of 3940.02 g/mol. Its IUPAC name is (2S)-4-[(1S,3aS,5aR,5bR,7aR,9R,11aR,11bR,13bS)-9-butanoyloxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-2-methyl-4-oxobutanoic acid;(2R)-4-[(1S,3aS,5aR,5bR,7aR,9R,11aR,11bR,13bS)-9-butanoyloxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-2-methyl-4-oxobutanoic acid;bis[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;tert-butyl (2S)-4-[(1S,3aS,5aR,5bR,7aR,9R,11aR,11bR,13bS)-9-butanoyloxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-2-methyl-4-oxobutanoate;tert-butyl 4-[(1S,3aS,5aR,5bR,7aR,9R,11aR,11bR,13bS)-9-butanoyloxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-4-oxobutanoate;deuterioethane;nonadeca-1,3,5,7,9,11,13,15,17-nonayne;octadeca-1,3,5,7,9,11,13,15,17-nonayne;sulfanylidene-[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;bis(2,2,2-trifluoroacetaldehyde).

Molecular Properties

Compound Name(2S)-4-[(1S,3aS,5aR,5bR,7aR,9R,11aR,11bR,13bS)-9-butanoyloxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-2-methyl-4-oxobutanoic acid;(2R)-4-[(1S,3aS,5aR,5bR,7aR,9R,11aR,11bR,13bS)-9-butanoyloxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-2-methyl-4-oxobutanoic acid;bis[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;tert-butyl (2S)-4-[(1S,3aS,5aR,5bR,7aR,9R,11aR,11bR,13bS)-9-butanoyloxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-2-methyl-4-oxobutanoate;tert-butyl 4-[(1S,3aS,5aR,5bR,7aR,9R,11aR,11bR,13bS)-9-butanoyloxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-4-oxobutanoate;deuterioethane;nonadeca-1,3,5,7,9,11,13,15,17-nonayne;octadeca-1,3,5,7,9,11,13,15,17-nonayne;sulfanylidene-[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;bis(2,2,2-trifluoroacetaldehyde)
PubChem CID161321541
Molecular FormulaC204H282F6O22S23
Molecular Weight3940.02 g/mol
Exact Mass3935.46
IUPAC Name(2S)-4-[(1S,3aS,5aR,5bR,7aR,9R,11aR,11bR,13bS)-9-butanoyloxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-2-methyl-4-oxobutanoic acid;(2R)-4-[(1S,3aS,5aR,5bR,7aR,9R,11aR,11bR,13bS)-9-butanoyloxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-2-methyl-4-oxobutanoic acid;bis[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;tert-butyl (2S)-4-[(1S,3aS,5aR,5bR,7aR,9R,11aR,11bR,13bS)-9-butanoyloxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-2-methyl-4-oxobutanoate;tert-butyl 4-[(1S,3aS,5aR,5bR,7aR,9R,11aR,11bR,13bS)-9-butanoyloxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-4-oxobutanoate;deuterioethane;nonadeca-1,3,5,7,9,11,13,15,17-nonayne;octadeca-1,3,5,7,9,11,13,15,17-nonayne;sulfanylidene-[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;bis(2,2,2-trifluoroacetaldehyde)
SMILESC#CC#CC#CC#CC#CC#CC#CC#CC#C.C#CC#CC#CC#CC#CC#CC#CC#CC#CC.CCCC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CCC4[C@@H]5[C@H](C(C)C)CC[C@]5(C(=O)CCC(=O)OC(C)(C)C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C.CCCC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CCC4[C@@H]5[C@H](C(C)C)CC[C@]5(C(=O)C[C@@H](C)C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C.CCCC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CCC4[C@@H]5[C@H](C(C)C)CC[C@]5(C(=O)C[C@H](C)C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C.CCCC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CCC4[C@@H]5[C@H](C(C)C)CC[C@]5(C(=O)C[C@H](C)C(=O)OC(C)(C)C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C.O=CC(F)(F)F.O=CC(F)(F)F.S=S=S=S=S=S=S=S=S=S=S.S=S=S=S=S=S=S=S=S=S=S=S.[2H]CC.[2H]CC
InChIInChI=1S/C42H70O5.C41H68O5.2C38H62O5.C19H4.C18H2.2C2HF3O.2C2H6.S12.S11/c1-13-14-34(44)46-33-19-20-39(10)30(38(33,8)9)18-21-41(12)31(39)16-15-29-35-28(26(2)3)17-22-42(35,24-23-40(29,41)11)32(43)25-27(4)36(45)47-37(5,6)7;1-12-13-33(43)45-32-20-21-38(9)29(37(32,7)8)19-22-40(11)30(38)15-14-28-35-27(26(2)3)18-23-41(35,25-24-39(28,40)10)31(42)16-17-34(44)46-36(4,5)6;2*1-10-11-31(40)43-30-16-17-35(7)27(34(30,5)6)15-18-37(9)28(35)13-12-26-32-25(23(2)3)14-19-38(32,21-20-36(26,37)8)29(39)22-24(4)33(41)42;1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2;2*3-2(4,5)1-6;2*1-2;1-3-5-7-9-11-12-10-8-6-4-2;1-3-5-7-9-11-10-8-6-4-2/h26-31,33,35H,13-25H2,1-12H3;26-30,32,35H,12-25H2,1-11H3;2*23-28,30,32H,10-22H2,1-9H3,(H,41,42);1H,2H3;1-2H;2*1H;2*1-2H3;;/t27-,28-,29?,30-,31+,33+,35-,39-,40+,41+,42+;27-,28?,29-,30+,32+,35-,38-,39+,40+,41+;24-,25+,26?,27+,28-,30-,32+,35+,36-,37-,38-;24-,25-,26?,27-,28+,30+,32-,35-,36+,37+,38+;;;;;;;;/m0010......../s1/i;;;;;;;;2*1D;;
InChIKeyVKFCABCCCLTPCI-JCRRYGIVSA-N
XLogP43.17
TPSA334.82 Ų
H-Bond Donors2
H-Bond Acceptors24
Rotatable Bonds32
Heavy Atoms255
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003940.02
LogP ≤ 543.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1024

Analyze (2S)-4-[(1S,3aS,5aR,5bR,7aR,9R,11aR,11bR,13bS)-9-butanoyloxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-2-methyl-4-oxobutanoic acid;(2R)-4-[(1S,3aS,5aR,5bR,7aR,9R,11aR,11bR,13bS)-9-butanoyloxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-2-methyl-4-oxobutanoic acid;bis[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;tert-butyl (2S)-4-[(1S,3aS,5aR,5bR,7aR,9R,11aR,11bR,13bS)-9-butanoyloxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-2-methyl-4-oxobutanoate;tert-butyl 4-[(1S,3aS,5aR,5bR,7aR,9R,11aR,11bR,13bS)-9-butanoyloxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-4-oxobutanoate;deuterioethane;nonadeca-1,3,5,7,9,11,13,15,17-nonayne;octadeca-1,3,5,7,9,11,13,15,17-nonayne;sulfanylidene-[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;bis(2,2,2-trifluoroacetaldehyde) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(1S,3aS,5aR,5bR,9R,11aR)-9-butanoyloxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-4-oxobutane-1-sulfonic acid
CID 157409298
2-[[(1S,3aS,5aR,5bR,9R,11aR)-5a,5b,8,8,11a-pentamethyl-9-pentanoyloxy-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]acetic acid
CID 142543424
(1S,3aS,5aR,5bR,9R,11aR)-9-[[3-(2-azabicyclo[1.1.0]butan-4-yl)-3-oxopropyl]carbamoyloxy]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
CID 163838163
2-[(5aR,7aR,9S,11aR,11bR,13aR)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-2-oxoacetic acid
CID 163733284
acetyloxymethyl (1S,3aS,5aR,5bR,9S,11aR,11bR,13aR)-5a,5b,8,8,11a-pentamethyl-9-propanoyloxy-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate
CID 89199935
trans-(1S,3R)-3-[[(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-(3-carboxy-3-methylbutanoyl)oxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid
CID 66859993
[(3aS,5aR,5bR,9R,11aR)-5a,5b,8,8,11a-pentamethyl-3a-(4-oxopentanoyl)-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] furan-2-carboxylate
CID 162201673
[(3aS,5aR,7aR,9S,11aR,11bR)-3a-formyl-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] acetate
CID 88915573
5-[[(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-5-oxopentanoic acid
CID 3013536
[(1S,5aR,7aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] benzoate
CID 45044133
(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-(3-carboxypropanoyloxy)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
CID 10415328
4-[2-[(1S,3aR,5aR,5bR,7aS,9R,11aR,11bR,13aS,13bS)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]ethoxy]-4-oxobutanoic acid
CID 124914616

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(1S,3aS,5aR,5bR,7aR,9R,11aR,11bR,13bS)-9-butanoyloxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-2-methyl-4-oxobutanoic acid;(2R)-4-[(1S,3aS,5aR,5bR,7aR,9R,11aR,11bR,13bS)-9-butanoyloxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-2-methyl-4-oxobutanoic acid;bis[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;tert-butyl (2S)-4-[(1S,3aS,5aR,5bR,7aR,9R,11aR,11bR,13bS)-9-butanoyloxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-2-methyl-4-oxobutanoate;tert-butyl 4-[(1S,3aS,5aR,5bR,7aR,9R,11aR,11bR,13bS)-9-butanoyloxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-4-oxobutanoate;deuterioethane;nonadeca-1,3,5,7,9,11,13,15,17-nonayne;octadeca-1,3,5,7,9,11,13,15,17-nonayne;sulfanylidene-[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;bis(2,2,2-trifluoroacetaldehyde)?
The IUPAC name of (2S)-4-[(1S,3aS,5aR,5bR,7aR,9R,11aR,11bR,13bS)-9-butanoyloxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-2-methyl-4-oxobutanoic acid;(2R)-4-[(1S,3aS,5aR,5bR,7aR,9R,11aR,11bR,13bS)-9-butanoyloxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-2-methyl-4-oxobutanoic acid;bis[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;tert-butyl (2S)-4-[(1S,3aS,5aR,5bR,7aR,9R,11aR,11bR,13bS)-9-butanoyloxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-2-methyl-4-oxobutanoate;tert-butyl 4-[(1S,3aS,5aR,5bR,7aR,9R,11aR,11bR,13bS)-9-butanoyloxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-4-oxobutanoate;deuterioethane;nonadeca-1,3,5,7,9,11,13,15,17-nonayne;octadeca-1,3,5,7,9,11,13,15,17-nonayne;sulfanylidene-[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;bis(2,2,2-trifluoroacetaldehyde) (CID 161321541) is (2S)-4-[(1S,3aS,5aR,5bR,7aR,9R,11aR,11bR,13bS)-9-butanoyloxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-2-methyl-4-oxobutanoic acid;(2R)-4-[(1S,3aS,5aR,5bR,7aR,9R,11aR,11bR,13bS)-9-butanoyloxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-2-methyl-4-oxobutanoic acid;bis[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;tert-butyl (2S)-4-[(1S,3aS,5aR,5bR,7aR,9R,11aR,11bR,13bS)-9-butanoyloxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-2-methyl-4-oxobutanoate;tert-butyl 4-[(1S,3aS,5aR,5bR,7aR,9R,11aR,11bR,13bS)-9-butanoyloxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-4-oxobutanoate;deuterioethane;nonadeca-1,3,5,7,9,11,13,15,17-nonayne;octadeca-1,3,5,7,9,11,13,15,17-nonayne;sulfanylidene-[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;bis(2,2,2-trifluoroacetaldehyde).
What is the SMILES notation for (2S)-4-[(1S,3aS,5aR,5bR,7aR,9R,11aR,11bR,13bS)-9-butanoyloxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-2-methyl-4-oxobutanoic acid;(2R)-4-[(1S,3aS,5aR,5bR,7aR,9R,11aR,11bR,13bS)-9-butanoyloxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-2-methyl-4-oxobutanoic acid;bis[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;tert-butyl (2S)-4-[(1S,3aS,5aR,5bR,7aR,9R,11aR,11bR,13bS)-9-butanoyloxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-2-methyl-4-oxobutanoate;tert-butyl 4-[(1S,3aS,5aR,5bR,7aR,9R,11aR,11bR,13bS)-9-butanoyloxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-4-oxobutanoate;deuterioethane;nonadeca-1,3,5,7,9,11,13,15,17-nonayne;octadeca-1,3,5,7,9,11,13,15,17-nonayne;sulfanylidene-[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;bis(2,2,2-trifluoroacetaldehyde)?
The canonical SMILES for (2S)-4-[(1S,3aS,5aR,5bR,7aR,9R,11aR,11bR,13bS)-9-butanoyloxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-2-methyl-4-oxobutanoic acid;(2R)-4-[(1S,3aS,5aR,5bR,7aR,9R,11aR,11bR,13bS)-9-butanoyloxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-2-methyl-4-oxobutanoic acid;bis[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;tert-butyl (2S)-4-[(1S,3aS,5aR,5bR,7aR,9R,11aR,11bR,13bS)-9-butanoyloxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-2-methyl-4-oxobutanoate;tert-butyl 4-[(1S,3aS,5aR,5bR,7aR,9R,11aR,11bR,13bS)-9-butanoyloxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-4-oxobutanoate;deuterioethane;nonadeca-1,3,5,7,9,11,13,15,17-nonayne;octadeca-1,3,5,7,9,11,13,15,17-nonayne;sulfanylidene-[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;bis(2,2,2-trifluoroacetaldehyde) is C#CC#CC#CC#CC#CC#CC#CC#CC#C.C#CC#CC#CC#CC#CC#CC#CC#CC#CC.CCCC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CCC4[C@@H]5[C@H](C(C)C)CC[C@]5(C(=O)CCC(=O)OC(C)(C)C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C.CCCC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CCC4[C@@H]5[C@H](C(C)C)CC[C@]5(C(=O)C[C@@H](C)C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C.CCCC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CCC4[C@@H]5[C@H](C(C)C)CC[C@]5(C(=O)C[C@H](C)C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C.CCCC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CCC4[C@@H]5[C@H](C(C)C)CC[C@]5(C(=O)C[C@H](C)C(=O)OC(C)(C)C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C.O=CC(F)(F)F.O=CC(F)(F)F.S=S=S=S=S=S=S=S=S=S=S.S=S=S=S=S=S=S=S=S=S=S=S.[2H]CC.[2H]CC.
What is the InChIKey of (2S)-4-[(1S,3aS,5aR,5bR,7aR,9R,11aR,11bR,13bS)-9-butanoyloxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-2-methyl-4-oxobutanoic acid;(2R)-4-[(1S,3aS,5aR,5bR,7aR,9R,11aR,11bR,13bS)-9-butanoyloxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-2-methyl-4-oxobutanoic acid;bis[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;tert-butyl (2S)-4-[(1S,3aS,5aR,5bR,7aR,9R,11aR,11bR,13bS)-9-butanoyloxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-2-methyl-4-oxobutanoate;tert-butyl 4-[(1S,3aS,5aR,5bR,7aR,9R,11aR,11bR,13bS)-9-butanoyloxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-4-oxobutanoate;deuterioethane;nonadeca-1,3,5,7,9,11,13,15,17-nonayne;octadeca-1,3,5,7,9,11,13,15,17-nonayne;sulfanylidene-[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;bis(2,2,2-trifluoroacetaldehyde)?
The InChIKey is VKFCABCCCLTPCI-JCRRYGIVSA-N. The full InChI is InChI=1S/C42H70O5.C41H68O5.2C38H62O5.C19H4.C18H2.2C2HF3O.2C2H6.S12.S11/c1-13-14-34(44)46-33-19-20-39(10)30(38(33,8)9)18-21-41(12)31(39)16-15-29-35-28(26(2)3)17-22-42(35,24-23-40(29,41)11)32(43)25-27(4)36(45)47-37(5,6)7;1-12-13-33(43)45-32-20-21-38(9)29(37(32,7)8)19-22-40(11)30(38)15-14-28-35-27(26(2)3)18-23-41(35,25-24-39(28,40)10)31(42)16-17-34(44)46-36(4,5)6;2*1-10-11-31(40)43-30-16-17-35(7)27(34(30,5)6)15-18-37(9)28(35)13-12-26-32-25(23(2)3)14-19-38(32,21-20-36(26,37)8)29(39)22-24(4)33(41)42;1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2;2*3-2(4,5)1-6;2*1-2;1-3-5-7-9-11-12-10-8-6-4-2;1-3-5-7-9-11-10-8-6-4-2/h26-31,33,35H,13-25H2,1-12H3;26-30,32,35H,12-25H2,1-11H3;2*23-28,30,32H,10-22H2,1-9H3,(H,41,42);1H,2H3;1-2H;2*1H;2*1-2H3;;/t27-,28-,29?,30-,31+,33+,35-,39-,40+,41+,42+;27-,28?,29-,30+,32+,35-,38-,39+,40+,41+;24-,25+,26?,27+,28-,30-,32+,35+,36-,37-,38-;24-,25-,26?,27-,28+,30+,32-,35-,36+,37+,38+;;;;;;;;/m0010......../s1/i;;;;;;;;2*1D;;.
What are the key properties of (2S)-4-[(1S,3aS,5aR,5bR,7aR,9R,11aR,11bR,13bS)-9-butanoyloxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-2-methyl-4-oxobutanoic acid;(2R)-4-[(1S,3aS,5aR,5bR,7aR,9R,11aR,11bR,13bS)-9-butanoyloxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-2-methyl-4-oxobutanoic acid;bis[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;tert-butyl (2S)-4-[(1S,3aS,5aR,5bR,7aR,9R,11aR,11bR,13bS)-9-butanoyloxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-2-methyl-4-oxobutanoate;tert-butyl 4-[(1S,3aS,5aR,5bR,7aR,9R,11aR,11bR,13bS)-9-butanoyloxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-4-oxobutanoate;deuterioethane;nonadeca-1,3,5,7,9,11,13,15,17-nonayne;octadeca-1,3,5,7,9,11,13,15,17-nonayne;sulfanylidene-[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;bis(2,2,2-trifluoroacetaldehyde)?
(2S)-4-[(1S,3aS,5aR,5bR,7aR,9R,11aR,11bR,13bS)-9-butanoyloxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-2-methyl-4-oxobutanoic acid;(2R)-4-[(1S,3aS,5aR,5bR,7aR,9R,11aR,11bR,13bS)-9-butanoyloxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-2-methyl-4-oxobutanoic acid;bis[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;tert-butyl (2S)-4-[(1S,3aS,5aR,5bR,7aR,9R,11aR,11bR,13bS)-9-butanoyloxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-2-methyl-4-oxobutanoate;tert-butyl 4-[(1S,3aS,5aR,5bR,7aR,9R,11aR,11bR,13bS)-9-butanoyloxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-4-oxobutanoate;deuterioethane;nonadeca-1,3,5,7,9,11,13,15,17-nonayne;octadeca-1,3,5,7,9,11,13,15,17-nonayne;sulfanylidene-[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;bis(2,2,2-trifluoroacetaldehyde) has a molecular weight of 3940.02 g/mol, XLogP of 43.17, 32 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(1S,3aS,5aR,5bR,7aR,9R,11aR,11bR,13bS)-9-butanoyloxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-2-methyl-4-oxobutanoic acid;(2R)-4-[(1S,3aS,5aR,5bR,7aR,9R,11aR,11bR,13bS)-9-butanoyloxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-2-methyl-4-oxobutanoic acid;bis[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;tert-butyl (2S)-4-[(1S,3aS,5aR,5bR,7aR,9R,11aR,11bR,13bS)-9-butanoyloxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-2-methyl-4-oxobutanoate;tert-butyl 4-[(1S,3aS,5aR,5bR,7aR,9R,11aR,11bR,13bS)-9-butanoyloxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-4-oxobutanoate;deuterioethane;nonadeca-1,3,5,7,9,11,13,15,17-nonayne;octadeca-1,3,5,7,9,11,13,15,17-nonayne;sulfanylidene-[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;bis(2,2,2-trifluoroacetaldehyde) is sourced from PubChem (CID 161321541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).