bis(4-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1S)-2-[(4-chlorophenyl)methylamino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid);4-O-[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1S)-2-[(4-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 1-O-tert-butyl 2,2-dimethylbutanedioate;4-O-[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1R)-2-[(4-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 1-O-tert-butyl 2,2-dimethylbutanedioate

C194H296Cl4N4O24 — CID 159027641

IUPACbis(4-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1S)-2-[(4-chlorophenyl)methylamino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid);4-O-[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1S)-2-[(4-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 1-O-tert-butyl 2,2-dimethylbutanedioate;4-O-[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1R)-2-[(4-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 1-O-tert-butyl 2,2-dimethylbutanedioate
SMILESCC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2([C@H](O)CNCc2ccc(Cl)cc2)CC1.CC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2([C@H](O)CNCc2ccc(Cl)cc2)CC1.CC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)OC(C)(C)C)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2([C@@H](O)CN(Cc2ccc(Cl)cc2)C(=O)OC(C)(C)C)CC1.CC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)OC(C)(C)C)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2([C@H](O)CN(Cc2ccc(Cl)cc2)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/2C53H82ClNO7.2C44H66ClNO5/c2*1-33(2)36-22-27-53(40(56)32-55(45(59)62-47(6,7)8)31-34-16-18-35(54)19-17-34)29-28-51(14)37(43(36)53)20-21-39-50(13)25-24-41(49(11,12)38(50)23-26-52(39,51)15)60-42(57)30-48(9,10)44(58)61-46(3,4)5;2*1-27(2)30-16-21-44(34(47)26-46-25-28-10-12-29(45)13-11-28)23-22-42(8)31(37(30)44)14-15-33-41(7)19-18-35(51-36(48)24-39(3,4)38(49)50)40(5,6)32(41)17-20-43(33,42)9/h2*16-19,33,37-41,56H,20-32H2,1-15H3;2*10-13,27,31-35,46-47H,14-26H2,1-9H3,(H,49,50)/t37-,38+,39-,40+,41+,50+,51-,52-,53-;37-,38+,39-,40-,41+,50+,51-,52-,53-;2*31-,32+,33-,34-,35+,41+,42-,43-,44-/m1111/s1
InChIKeyJULZNZOTSNMTDS-RNBNOUEPSA-N
MW3210.32 g/mol
LogP45.83
Rot. Bonds40

About bis(4-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1S)-2-[(4-chlorophenyl)methylamino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid);4-O-[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1S)-2-[(4-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 1-O-tert-butyl 2,2-dimethylbutanedioate;4-O-[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1R)-2-[(4-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 1-O-tert-butyl 2,2-dimethylbutanedioate

bis(4-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1S)-2-[(4-chlorophenyl)methylamino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid);4-O-[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1S)-2-[(4-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 1-O-tert-butyl 2,2-dimethylbutanedioate;4-O-[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1R)-2-[(4-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 1-O-tert-butyl 2,2-dimethylbutanedioate (PubChem CID 159027641) has the molecular formula C194H296Cl4N4O24 and a molecular weight of 3210.32 g/mol. Its IUPAC name is bis(4-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1S)-2-[(4-chlorophenyl)methylamino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid);4-O-[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1S)-2-[(4-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 1-O-tert-butyl 2,2-dimethylbutanedioate;4-O-[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1R)-2-[(4-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 1-O-tert-butyl 2,2-dimethylbutanedioate.

Molecular Properties

Compound Namebis(4-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1S)-2-[(4-chlorophenyl)methylamino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid);4-O-[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1S)-2-[(4-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 1-O-tert-butyl 2,2-dimethylbutanedioate;4-O-[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1R)-2-[(4-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 1-O-tert-butyl 2,2-dimethylbutanedioate
PubChem CID159027641
Molecular FormulaC194H296Cl4N4O24
Molecular Weight3210.32 g/mol
Exact Mass3206.08
IUPAC Namebis(4-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1S)-2-[(4-chlorophenyl)methylamino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid);4-O-[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1S)-2-[(4-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 1-O-tert-butyl 2,2-dimethylbutanedioate;4-O-[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1R)-2-[(4-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 1-O-tert-butyl 2,2-dimethylbutanedioate
SMILESCC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2([C@H](O)CNCc2ccc(Cl)cc2)CC1.CC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2([C@H](O)CNCc2ccc(Cl)cc2)CC1.CC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)OC(C)(C)C)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2([C@@H](O)CN(Cc2ccc(Cl)cc2)C(=O)OC(C)(C)C)CC1.CC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)OC(C)(C)C)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2([C@H](O)CN(Cc2ccc(Cl)cc2)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/2C53H82ClNO7.2C44H66ClNO5/c2*1-33(2)36-22-27-53(40(56)32-55(45(59)62-47(6,7)8)31-34-16-18-35(54)19-17-34)29-28-51(14)37(43(36)53)20-21-39-50(13)25-24-41(49(11,12)38(50)23-26-52(39,51)15)60-42(57)30-48(9,10)44(58)61-46(3,4)5;2*1-27(2)30-16-21-44(34(47)26-46-25-28-10-12-29(45)13-11-28)23-22-42(8)31(37(30)44)14-15-33-41(7)19-18-35(51-36(48)24-39(3,4)38(49)50)40(5,6)32(41)17-20-43(33,42)9/h2*16-19,33,37-41,56H,20-32H2,1-15H3;2*10-13,27,31-35,46-47H,14-26H2,1-9H3,(H,49,50)/t37-,38+,39-,40+,41+,50+,51-,52-,53-;37-,38+,39-,40-,41+,50+,51-,52-,53-;2*31-,32+,33-,34-,35+,41+,42-,43-,44-/m1111/s1
InChIKeyJULZNZOTSNMTDS-RNBNOUEPSA-N
XLogP45.83
TPSA396.46 Ų
H-Bond Donors8
H-Bond Acceptors24
Rotatable Bonds40
Heavy Atoms226
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003210.32
LogP ≤ 545.83
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1024

Analyze bis(4-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1S)-2-[(4-chlorophenyl)methylamino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid);4-O-[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1S)-2-[(4-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 1-O-tert-butyl 2,2-dimethylbutanedioate;4-O-[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1R)-2-[(4-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 1-O-tert-butyl 2,2-dimethylbutanedioate with MolForge

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Related Compounds

4-O-[3a-[2-[(4-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 1-O-tert-butyl 2,2-dimethylbutanedioate
CID 123224625
5-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1S)-2-[(4-chlorophenyl)methylamino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid
CID 118494762
4-O-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[(4-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[3,3-dimethyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]oxyethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl] 1-O-tert-butyl 2,2-dimethylbutanedioate
CID 163738066
4-[[(1R,2R,5S,10S,13S,14R,17S,20S)-5-[(1S)-2-(benzylamino)-1-hydroxyethyl]-1,2,14,18-tetramethyl-8-propan-2-yl-17-hexacyclo[11.9.0.02,10.05,9.014,20.018,20]docos-8-enyl]oxy]-2,2-dimethyl-4-oxobutanoic acid
CID 134260101
4-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1R)-1-(3-carboxy-3-methylbutanoyl)oxy-2-[(4-chlorophenyl)methylamino]ethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
CID 71613751
4-[[(5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[[4-chloro-2-[(dimethylamino)methyl]phenyl]methylamino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
CID 130397075
4-[[(3aR,5aR,5bR,9S,11aR,11bR,13aS)-3a-[(1S)-1-acetyloxy-2-[(4-chlorophenyl)methylamino]ethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
CID 130396223
4-[[(5aR,5bR,7aS,9S,11aR,11bR,13aS)-3a-[2-[acetyl(benzyl)amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
CID 130397102
4-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1R)-2-[(4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
CID 71613749
4-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[2-[(2-methylpropan-2-yl)oxycarbonyl-(pyridin-3-ylmethyl)amino]acetyl]-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
CID 71514314
4-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1R)-2-[(4-chlorobenzoyl)-[2-(dimethylamino)ethyl]amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
CID 71616922
4-[[3a-[2-[(5-chloro-2-pyridinyl)methylamino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
CID 123440444

Frequently Asked Questions

What is the IUPAC name of bis(4-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1S)-2-[(4-chlorophenyl)methylamino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid);4-O-[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1S)-2-[(4-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 1-O-tert-butyl 2,2-dimethylbutanedioate;4-O-[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1R)-2-[(4-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 1-O-tert-butyl 2,2-dimethylbutanedioate?
The IUPAC name of bis(4-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1S)-2-[(4-chlorophenyl)methylamino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid);4-O-[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1S)-2-[(4-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 1-O-tert-butyl 2,2-dimethylbutanedioate;4-O-[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1R)-2-[(4-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 1-O-tert-butyl 2,2-dimethylbutanedioate (CID 159027641) is bis(4-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1S)-2-[(4-chlorophenyl)methylamino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid);4-O-[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1S)-2-[(4-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 1-O-tert-butyl 2,2-dimethylbutanedioate;4-O-[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1R)-2-[(4-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 1-O-tert-butyl 2,2-dimethylbutanedioate.
What is the SMILES notation for bis(4-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1S)-2-[(4-chlorophenyl)methylamino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid);4-O-[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1S)-2-[(4-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 1-O-tert-butyl 2,2-dimethylbutanedioate;4-O-[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1R)-2-[(4-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 1-O-tert-butyl 2,2-dimethylbutanedioate?
The canonical SMILES for bis(4-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1S)-2-[(4-chlorophenyl)methylamino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid);4-O-[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1S)-2-[(4-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 1-O-tert-butyl 2,2-dimethylbutanedioate;4-O-[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1R)-2-[(4-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 1-O-tert-butyl 2,2-dimethylbutanedioate is CC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2([C@H](O)CNCc2ccc(Cl)cc2)CC1.CC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2([C@H](O)CNCc2ccc(Cl)cc2)CC1.CC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)OC(C)(C)C)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2([C@@H](O)CN(Cc2ccc(Cl)cc2)C(=O)OC(C)(C)C)CC1.CC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)OC(C)(C)C)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2([C@H](O)CN(Cc2ccc(Cl)cc2)C(=O)OC(C)(C)C)CC1.
What is the InChIKey of bis(4-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1S)-2-[(4-chlorophenyl)methylamino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid);4-O-[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1S)-2-[(4-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 1-O-tert-butyl 2,2-dimethylbutanedioate;4-O-[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1R)-2-[(4-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 1-O-tert-butyl 2,2-dimethylbutanedioate?
The InChIKey is JULZNZOTSNMTDS-RNBNOUEPSA-N. The full InChI is InChI=1S/2C53H82ClNO7.2C44H66ClNO5/c2*1-33(2)36-22-27-53(40(56)32-55(45(59)62-47(6,7)8)31-34-16-18-35(54)19-17-34)29-28-51(14)37(43(36)53)20-21-39-50(13)25-24-41(49(11,12)38(50)23-26-52(39,51)15)60-42(57)30-48(9,10)44(58)61-46(3,4)5;2*1-27(2)30-16-21-44(34(47)26-46-25-28-10-12-29(45)13-11-28)23-22-42(8)31(37(30)44)14-15-33-41(7)19-18-35(51-36(48)24-39(3,4)38(49)50)40(5,6)32(41)17-20-43(33,42)9/h2*16-19,33,37-41,56H,20-32H2,1-15H3;2*10-13,27,31-35,46-47H,14-26H2,1-9H3,(H,49,50)/t37-,38+,39-,40+,41+,50+,51-,52-,53-;37-,38+,39-,40-,41+,50+,51-,52-,53-;2*31-,32+,33-,34-,35+,41+,42-,43-,44-/m1111/s1.
What are the key properties of bis(4-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1S)-2-[(4-chlorophenyl)methylamino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid);4-O-[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1S)-2-[(4-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 1-O-tert-butyl 2,2-dimethylbutanedioate;4-O-[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1R)-2-[(4-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 1-O-tert-butyl 2,2-dimethylbutanedioate?
bis(4-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1S)-2-[(4-chlorophenyl)methylamino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid);4-O-[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1S)-2-[(4-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 1-O-tert-butyl 2,2-dimethylbutanedioate;4-O-[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1R)-2-[(4-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 1-O-tert-butyl 2,2-dimethylbutanedioate has a molecular weight of 3210.32 g/mol, XLogP of 45.83, 40 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1S)-2-[(4-chlorophenyl)methylamino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid);4-O-[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1S)-2-[(4-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 1-O-tert-butyl 2,2-dimethylbutanedioate;4-O-[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1R)-2-[(4-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 1-O-tert-butyl 2,2-dimethylbutanedioate is sourced from PubChem (CID 159027641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).