4-[[(3aR,5aR,5bR,9S,11aR,13aS)-3a-[[5-(5-chloropyrimidin-2-yl)-4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-hydroxymethyl]-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-[5-[(R)-[(3aR,5aR,5bR,9S,11aR,11bR)-9-(3-carboxy-3-methylbutanoyl)oxy-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-3a-yl]-hydroxymethyl]-4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-5-chloropyrimidin-4-yl]methyl]-2-methyl-4-oxobutanoic acid

C92H132Cl2N12O12 — CID 138456304

About 4-[[(3aR,5aR,5bR,9S,11aR,13aS)-3a-[[5-(5-chloropyrimidin-2-yl)-4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-hydroxymethyl]-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-[5-[(R)-[(3aR,5aR,5bR,9S,11aR,11bR)-9-(3-carboxy-3-methylbutanoyl)oxy-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-3a-yl]-hydroxymethyl]-4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-5-chloropyrimidin-4-yl]methyl]-2-methyl-4-oxobutanoic acid

4-[[(3aR,5aR,5bR,9S,11aR,13aS)-3a-[[5-(5-chloropyrimidin-2-yl)-4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-hydroxymethyl]-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-[5-[(R)-[(3aR,5aR,5bR,9S,11aR,11bR)-9-(3-carboxy-3-methylbutanoyl)oxy-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-3a-yl]-hydroxymethyl]-4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-5-chloropyrimidin-4-yl]methyl]-2-methyl-4-oxobutanoic acid (PubChem CID 138456304) has the molecular formula C92H132Cl2N12O12 and a molecular weight of 1669.05 g/mol. Its IUPAC name is 4-[[(3aR,5aR,5bR,9S,11aR,13aS)-3a-[[5-(5-chloropyrimidin-2-yl)-4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-hydroxymethyl]-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-[5-[(R)-[(3aR,5aR,5bR,9S,11aR,11bR)-9-(3-carboxy-3-methylbutanoyl)oxy-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-3a-yl]-hydroxymethyl]-4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-5-chloropyrimidin-4-yl]methyl]-2-methyl-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[(3aR,5aR,5bR,9S,11aR,13aS)-3a-[[5-(5-chloropyrimidin-2-yl)-4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-hydroxymethyl]-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-[5-[(R)-[(3aR,5aR,5bR,9S,11aR,11bR)-9-(3-carboxy-3-methylbutanoyl)oxy-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-3a-yl]-hydroxymethyl]-4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-5-chloropyrimidin-4-yl]methyl]-2-methyl-4-oxobutanoic acid
• PubChem CID: 138456304
• Molecular Formula: C92H132Cl2N12O12
• Molecular Weight: 1669.05 g/mol
• Exact Mass: 1666.95
• IUPAC Name: 4-[[(3aR,5aR,5bR,9S,11aR,13aS)-3a-[[5-(5-chloropyrimidin-2-yl)-4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-hydroxymethyl]-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-[5-[(R)-[(3aR,5aR,5bR,9S,11aR,11bR)-9-(3-carboxy-3-methylbutanoyl)oxy-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-3a-yl]-hydroxymethyl]-4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-5-chloropyrimidin-4-yl]methyl]-2-methyl-4-oxobutanoic acid
• SMILES: CC(C)C1=C2[C@H]3CCC4[C@@]5(C)CC[C@H](OC(=O)CC(C)(Cc6nc(-c7nnc([C@H](O)[C@@]89CC[C@]%10(C)C(CC[C@@H]%11[C@@]%12(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)C%12CC[C@]%11%10C)C8=C(C(C)C)C(=O)C9)n7CCN(C)C)ncc6Cl)C(=O)O)C(C)(C)C5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(O)c2nnc(-c3ncc(Cl)cn3)n2CCN(C)C)CC1=O
• InChI: InChI=1S/C92H132Cl2N12O12/c1-50(2)67-57(107)43-91(71(111)75-99-101-77(105(75)40-38-103(18)19)73-95-47-52(93)48-96-73)36-34-87(14)53(69(67)91)22-25-62-86(13)31-29-64(83(9,10)60(86)27-33-90(62,87)17)118-66(110)46-84(11,80(115)116)42-56-55(94)49-97-74(98-56)78-102-100-76(106(78)41-39-104(20)21)72(112)92-37-35-88(15)54(70(92)68(51(3)4)58(108)44-92)23-24-61-85(12)30-28-63(117-65(109)45-81(5,6)79(113)114)82(7,8)59(85)26-32-89(61,88)16/h47-51,53-54,59-64,71-72,111-112H,22-46H2,1-21H3,(H,113,114)(H,115,116)/t53-,54?,59?,60?,61-,62?,63+,64+,71?,72+,84?,85+,86+,87-,88-,89-,90-,91-,92-/m1/s1
• InChIKey: HNILHULCJZPYAD-KAMLGJNZSA-N
• XLogP: 16.29
• TPSA: 321.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 24
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1669.05
LogP ≤ 5	16.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 4-[[(3aR,5aR,5bR,9S,11aR,13aS)-3a-[[5-(5-chloropyrimidin-2-yl)-4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-hydroxymethyl]-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-[5-[(R)-[(3aR,5aR,5bR,9S,11aR,11bR)-9-(3-carboxy-3-methylbutanoyl)oxy-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-3a-yl]-hydroxymethyl]-4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-5-chloropyrimidin-4-yl]methyl]-2-methyl-4-oxobutanoic acid?

The IUPAC name of 4-[[(3aR,5aR,5bR,9S,11aR,13aS)-3a-[[5-(5-chloropyrimidin-2-yl)-4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-hydroxymethyl]-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-[5-[(R)-[(3aR,5aR,5bR,9S,11aR,11bR)-9-(3-carboxy-3-methylbutanoyl)oxy-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-3a-yl]-hydroxymethyl]-4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-5-chloropyrimidin-4-yl]methyl]-2-methyl-4-oxobutanoic acid (CID 138456304) is 4-[[(3aR,5aR,5bR,9S,11aR,13aS)-3a-[[5-(5-chloropyrimidin-2-yl)-4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-hydroxymethyl]-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-[5-[(R)-[(3aR,5aR,5bR,9S,11aR,11bR)-9-(3-carboxy-3-methylbutanoyl)oxy-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-3a-yl]-hydroxymethyl]-4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-5-chloropyrimidin-4-yl]methyl]-2-methyl-4-oxobutanoic acid.

What is the SMILES notation for 4-[[(3aR,5aR,5bR,9S,11aR,13aS)-3a-[[5-(5-chloropyrimidin-2-yl)-4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-hydroxymethyl]-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-[5-[(R)-[(3aR,5aR,5bR,9S,11aR,11bR)-9-(3-carboxy-3-methylbutanoyl)oxy-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-3a-yl]-hydroxymethyl]-4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-5-chloropyrimidin-4-yl]methyl]-2-methyl-4-oxobutanoic acid?

The canonical SMILES for 4-[[(3aR,5aR,5bR,9S,11aR,13aS)-3a-[[5-(5-chloropyrimidin-2-yl)-4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-hydroxymethyl]-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-[5-[(R)-[(3aR,5aR,5bR,9S,11aR,11bR)-9-(3-carboxy-3-methylbutanoyl)oxy-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-3a-yl]-hydroxymethyl]-4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-5-chloropyrimidin-4-yl]methyl]-2-methyl-4-oxobutanoic acid is CC(C)C1=C2[C@H]3CCC4[C@@]5(C)CC[C@H](OC(=O)CC(C)(Cc6nc(-c7nnc([C@H](O)[C@@]89CC[C@]%10(C)C(CC[C@@H]%11[C@@]%12(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)C%12CC[C@]%11%10C)C8=C(C(C)C)C(=O)C9)n7CCN(C)C)ncc6Cl)C(=O)O)C(C)(C)C5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(O)c2nnc(-c3ncc(Cl)cn3)n2CCN(C)C)CC1=O.

What is the InChIKey of 4-[[(3aR,5aR,5bR,9S,11aR,13aS)-3a-[[5-(5-chloropyrimidin-2-yl)-4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-hydroxymethyl]-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-[5-[(R)-[(3aR,5aR,5bR,9S,11aR,11bR)-9-(3-carboxy-3-methylbutanoyl)oxy-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-3a-yl]-hydroxymethyl]-4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-5-chloropyrimidin-4-yl]methyl]-2-methyl-4-oxobutanoic acid?

The InChIKey is HNILHULCJZPYAD-KAMLGJNZSA-N. The full InChI is InChI=1S/C92H132Cl2N12O12/c1-50(2)67-57(107)43-91(71(111)75-99-101-77(105(75)40-38-103(18)19)73-95-47-52(93)48-96-73)36-34-87(14)53(69(67)91)22-25-62-86(13)31-29-64(83(9,10)60(86)27-33-90(62,87)17)118-66(110)46-84(11,80(115)116)42-56-55(94)49-97-74(98-56)78-102-100-76(106(78)41-39-104(20)21)72(112)92-37-35-88(15)54(70(92)68(51(3)4)58(108)44-92)23-24-61-85(12)30-28-63(117-65(109)45-81(5,6)79(113)114)82(7,8)59(85)26-32-89(61,88)16/h47-51,53-54,59-64,71-72,111-112H,22-46H2,1-21H3,(H,113,114)(H,115,116)/t53-,54?,59?,60?,61-,62?,63+,64+,71?,72+,84?,85+,86+,87-,88-,89-,90-,91-,92-/m1/s1.

What are the key properties of 4-[[(3aR,5aR,5bR,9S,11aR,13aS)-3a-[[5-(5-chloropyrimidin-2-yl)-4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-hydroxymethyl]-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-[5-[(R)-[(3aR,5aR,5bR,9S,11aR,11bR)-9-(3-carboxy-3-methylbutanoyl)oxy-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-3a-yl]-hydroxymethyl]-4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-5-chloropyrimidin-4-yl]methyl]-2-methyl-4-oxobutanoic acid?

4-[[(3aR,5aR,5bR,9S,11aR,13aS)-3a-[[5-(5-chloropyrimidin-2-yl)-4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-hydroxymethyl]-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-[5-[(R)-[(3aR,5aR,5bR,9S,11aR,11bR)-9-(3-carboxy-3-methylbutanoyl)oxy-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-3a-yl]-hydroxymethyl]-4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-5-chloropyrimidin-4-yl]methyl]-2-methyl-4-oxobutanoic acid has a molecular weight of 1669.05 g/mol, XLogP of 16.29, 24 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3aR,5aR,5bR,9S,11aR,13aS)-3a-[[5-(5-chloropyrimidin-2-yl)-4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-hydroxymethyl]-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-[5-[(R)-[(3aR,5aR,5bR,9S,11aR,11bR)-9-(3-carboxy-3-methylbutanoyl)oxy-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-3a-yl]-hydroxymethyl]-4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-5-chloropyrimidin-4-yl]methyl]-2-methyl-4-oxobutanoic acid is sourced from PubChem (CID 138456304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).