About 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a-pentamethyl-1-[3-(2-morpholin-4-ylethoxy)prop-1-en-2-yl]-3a-phenylmethoxycarbonyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid;benzyl (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-1-(3-bromoprop-1-en-2-yl)-9-(4-methoxycarbonylphenyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate;benzyl (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-(4-methoxycarbonylphenyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate;tert-butyl(dimethyl)silane;2-morpholin-4-ylethanol
4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a-pentamethyl-1-[3-(2-morpholin-4-ylethoxy)prop-1-en-2-yl]-3a-phenylmethoxycarbonyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid;benzyl (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-1-(3-bromoprop-1-en-2-yl)-9-(4-methoxycarbonylphenyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate;benzyl (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-(4-methoxycarbonylphenyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate;tert-butyl(dimethyl)silane;2-morpholin-4-ylethanol (PubChem CID 160938759) has the molecular formula C152H211BrN2O16Si
and a molecular weight of 2430.35 g/mol. Its IUPAC name is 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a-pentamethyl-1-[3-(2-morpholin-4-ylethoxy)prop-1-en-2-yl]-3a-phenylmethoxycarbonyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid;benzyl (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-1-(3-bromoprop-1-en-2-yl)-9-(4-methoxycarbonylphenyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate;benzyl (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-(4-methoxycarbonylphenyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate;tert-butyl(dimethyl)silane;2-morpholin-4-ylethanol.
Frequently Asked Questions
What is the IUPAC name of 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a-pentamethyl-1-[3-(2-morpholin-4-ylethoxy)prop-1-en-2-yl]-3a-phenylmethoxycarbonyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid;benzyl (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-1-(3-bromoprop-1-en-2-yl)-9-(4-methoxycarbonylphenyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate;benzyl (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-(4-methoxycarbonylphenyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate;tert-butyl(dimethyl)silane;2-morpholin-4-ylethanol?
The IUPAC name of 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a-pentamethyl-1-[3-(2-morpholin-4-ylethoxy)prop-1-en-2-yl]-3a-phenylmethoxycarbonyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid;benzyl (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-1-(3-bromoprop-1-en-2-yl)-9-(4-methoxycarbonylphenyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate;benzyl (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-(4-methoxycarbonylphenyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate;tert-butyl(dimethyl)silane;2-morpholin-4-ylethanol (CID 160938759) is 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a-pentamethyl-1-[3-(2-morpholin-4-ylethoxy)prop-1-en-2-yl]-3a-phenylmethoxycarbonyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid;benzyl (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-1-(3-bromoprop-1-en-2-yl)-9-(4-methoxycarbonylphenyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate;benzyl (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-(4-methoxycarbonylphenyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate;tert-butyl(dimethyl)silane;2-morpholin-4-ylethanol.
What is the SMILES notation for 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a-pentamethyl-1-[3-(2-morpholin-4-ylethoxy)prop-1-en-2-yl]-3a-phenylmethoxycarbonyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid;benzyl (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-1-(3-bromoprop-1-en-2-yl)-9-(4-methoxycarbonylphenyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate;benzyl (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-(4-methoxycarbonylphenyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate;tert-butyl(dimethyl)silane;2-morpholin-4-ylethanol?
The canonical SMILES for 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a-pentamethyl-1-[3-(2-morpholin-4-ylethoxy)prop-1-en-2-yl]-3a-phenylmethoxycarbonyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid;benzyl (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-1-(3-bromoprop-1-en-2-yl)-9-(4-methoxycarbonylphenyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate;benzyl (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-(4-methoxycarbonylphenyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate;tert-butyl(dimethyl)silane;2-morpholin-4-ylethanol is C=C(C)[C@@H]1CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)OC)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.C=C(CBr)[C@@H]1CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)OC)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.C=C(COCCN1CCOCC1)[C@@H]1CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.C[SiH](C)C(C)(C)C.OCCN1CCOCC1.
What is the InChIKey of 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a-pentamethyl-1-[3-(2-morpholin-4-ylethoxy)prop-1-en-2-yl]-3a-phenylmethoxycarbonyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid;benzyl (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-1-(3-bromoprop-1-en-2-yl)-9-(4-methoxycarbonylphenyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate;benzyl (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-(4-methoxycarbonylphenyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate;tert-butyl(dimethyl)silane;2-morpholin-4-ylethanol?
The InChIKey is SUFLAKWNHQDKEW-GIHPWCTASA-N. The full InChI is InChI=1S/C50H67NO6.C45H57BrO4.C45H58O4.C6H13NO2.C6H16Si/c1-34(32-56-31-28-51-26-29-55-30-27-51)38-18-23-50(45(54)57-33-35-10-8-7-9-11-35)25-24-48(5)40(43(38)50)16-17-42-47(4)21-19-39(36-12-14-37(15-13-36)44(52)53)46(2,3)41(47)20-22-49(42,48)6;1-29(27-46)33-19-24-45(40(48)50-28-30-11-9-8-10-12-30)26-25-43(5)35(38(33)45)17-18-37-42(4)22-20-34(31-13-15-32(16-14-31)39(47)49-7)41(2,3)36(42)21-23-44(37,43)6;1-29(2)33-20-25-45(40(47)49-28-30-12-10-9-11-13-30)27-26-43(6)35(38(33)45)18-19-37-42(5)23-21-34(31-14-16-32(17-15-31)39(46)48-8)41(3,4)36(42)22-24-44(37,43)7;8-4-1-7-2-5-9-6-3-7;1-6(2,3)7(4)5/h7-15,19,38,40-43H,1,16-18,20-33H2,2-6H3,(H,52,53);8-16,20,33,35-38H,1,17-19,21-28H2,2-7H3;9-17,21,33,35-38H,1,18-20,22-28H2,2-8H3;8H,1-6H2;7H,1-5H3/t38-,40+,41-,42+,43+,47-,48+,49+,50-;2*33-,35+,36-,37+,38+,42-,43+,44+,45-;;/m000../s1.
What are the key properties of 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a-pentamethyl-1-[3-(2-morpholin-4-ylethoxy)prop-1-en-2-yl]-3a-phenylmethoxycarbonyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid;benzyl (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-1-(3-bromoprop-1-en-2-yl)-9-(4-methoxycarbonylphenyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate;benzyl (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-(4-methoxycarbonylphenyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate;tert-butyl(dimethyl)silane;2-morpholin-4-ylethanol?
4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a-pentamethyl-1-[3-(2-morpholin-4-ylethoxy)prop-1-en-2-yl]-3a-phenylmethoxycarbonyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid;benzyl (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-1-(3-bromoprop-1-en-2-yl)-9-(4-methoxycarbonylphenyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate;benzyl (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-(4-methoxycarbonylphenyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate;tert-butyl(dimethyl)silane;2-morpholin-4-ylethanol has a molecular weight of 2430.35 g/mol, XLogP of 33.80, 26 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a-pentamethyl-1-[3-(2-morpholin-4-ylethoxy)prop-1-en-2-yl]-3a-phenylmethoxycarbonyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid;benzyl (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-1-(3-bromoprop-1-en-2-yl)-9-(4-methoxycarbonylphenyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate;benzyl (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-(4-methoxycarbonylphenyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate;tert-butyl(dimethyl)silane;2-morpholin-4-ylethanol is sourced from PubChem (CID 160938759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).