2-[[6-[5-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-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]methyl]-4-[2-(methylamino)ethyl]-1,2,4-triazol-3-yl]-3-fluoro-2-pyridinyl]methyl]-4-[(3R)-1-[(3R,4S,5R,8S,9R,10R,13R)-13-[[5-(5-fluoropyrimidin-2-yl)-4-[2-(methylamino)ethyl]-1,2,4-triazol-3-yl]methyl]-3,4,9,10-tetramethyl-16-oxo-15-propan-2-yl-1,2,3,5,6,7,8,11,12,17-decahydrocyclopenta[a]phenanthren-4-yl]pentan-3-yl]oxy-2-methyl-4-oxobutanoic acid

C91H131F2N11O10 — CID 138456289

About 2-[[6-[5-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-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]methyl]-4-[2-(methylamino)ethyl]-1,2,4-triazol-3-yl]-3-fluoro-2-pyridinyl]methyl]-4-[(3R)-1-[(3R,4S,5R,8S,9R,10R,13R)-13-[[5-(5-fluoropyrimidin-2-yl)-4-[2-(methylamino)ethyl]-1,2,4-triazol-3-yl]methyl]-3,4,9,10-tetramethyl-16-oxo-15-propan-2-yl-1,2,3,5,6,7,8,11,12,17-decahydrocyclopenta[a]phenanthren-4-yl]pentan-3-yl]oxy-2-methyl-4-oxobutanoic acid

2-[[6-[5-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-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]methyl]-4-[2-(methylamino)ethyl]-1,2,4-triazol-3-yl]-3-fluoro-2-pyridinyl]methyl]-4-[(3R)-1-[(3R,4S,5R,8S,9R,10R,13R)-13-[[5-(5-fluoropyrimidin-2-yl)-4-[2-(methylamino)ethyl]-1,2,4-triazol-3-yl]methyl]-3,4,9,10-tetramethyl-16-oxo-15-propan-2-yl-1,2,3,5,6,7,8,11,12,17-decahydrocyclopenta[a]phenanthren-4-yl]pentan-3-yl]oxy-2-methyl-4-oxobutanoic acid (PubChem CID 138456289) has the molecular formula C91H131F2N11O10 and a molecular weight of 1577.11 g/mol. Its IUPAC name is 2-[[6-[5-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-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]methyl]-4-[2-(methylamino)ethyl]-1,2,4-triazol-3-yl]-3-fluoro-2-pyridinyl]methyl]-4-[(3R)-1-[(3R,4S,5R,8S,9R,10R,13R)-13-[[5-(5-fluoropyrimidin-2-yl)-4-[2-(methylamino)ethyl]-1,2,4-triazol-3-yl]methyl]-3,4,9,10-tetramethyl-16-oxo-15-propan-2-yl-1,2,3,5,6,7,8,11,12,17-decahydrocyclopenta[a]phenanthren-4-yl]pentan-3-yl]oxy-2-methyl-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 2-[[6-[5-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-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]methyl]-4-[2-(methylamino)ethyl]-1,2,4-triazol-3-yl]-3-fluoro-2-pyridinyl]methyl]-4-[(3R)-1-[(3R,4S,5R,8S,9R,10R,13R)-13-[[5-(5-fluoropyrimidin-2-yl)-4-[2-(methylamino)ethyl]-1,2,4-triazol-3-yl]methyl]-3,4,9,10-tetramethyl-16-oxo-15-propan-2-yl-1,2,3,5,6,7,8,11,12,17-decahydrocyclopenta[a]phenanthren-4-yl]pentan-3-yl]oxy-2-methyl-4-oxobutanoic acid
• PubChem CID: 138456289
• Molecular Formula: C91H131F2N11O10
• Molecular Weight: 1577.11 g/mol
• Exact Mass: 1576.00
• IUPAC Name: 2-[[6-[5-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-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]methyl]-4-[2-(methylamino)ethyl]-1,2,4-triazol-3-yl]-3-fluoro-2-pyridinyl]methyl]-4-[(3R)-1-[(3R,4S,5R,8S,9R,10R,13R)-13-[[5-(5-fluoropyrimidin-2-yl)-4-[2-(methylamino)ethyl]-1,2,4-triazol-3-yl]methyl]-3,4,9,10-tetramethyl-16-oxo-15-propan-2-yl-1,2,3,5,6,7,8,11,12,17-decahydrocyclopenta[a]phenanthren-4-yl]pentan-3-yl]oxy-2-methyl-4-oxobutanoic acid
• SMILES: CC[C@H](CC[C@@]1(C)[C@H](C)CC[C@]2(C)[C@@H]1CC[C@@H]1C3=C(C(C)C)C(=O)C[C@]3(Cc3nnc(-c4ncc(F)cn4)n3CCNC)CC[C@]12C)OC(=O)CC(C)(Cc1nc(-c2nnc(C[C@@]34CC[C@]5(C)[C@H](CC[C@@H]6[C@@]7(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]7CC[C@]65C)C3=C(C(C)C)C(=O)C4)n2CCNC)ccc1F)C(=O)O
• InChI: InChI=1S/C91H131F2N11O10/c1-20-56(28-31-84(12)54(6)27-33-88(16)65(84)25-21-57-74-72(52(2)3)63(106)45-91(74,37-35-86(57,88)14)47-69-100-102-78(104(69)42-40-95-19)76-96-50-55(92)51-97-76)113-71(108)49-83(11,80(111)112)43-61-59(93)23-24-60(98-61)77-101-99-68(103(77)41-39-94-18)46-90-38-36-87(15)58(75(90)73(53(4)5)62(105)44-90)22-26-66-85(13)32-30-67(114-70(107)48-81(7,8)79(109)110)82(9,10)64(85)29-34-89(66,87)17/h23-24,50-54,56-58,64-67,94-95H,20-22,25-49H2,1-19H3,(H,109,110)(H,111,112)/t54-,56-,57-,58-,64+,65-,66-,67+,83?,84+,85+,86-,87-,88-,89-,90+,91+/m1/s1
• InChIKey: PJMITEJGTHCEJQ-YCCRUXLDSA-N
• XLogP: 16.59
• TPSA: 285.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 28
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1577.11
LogP ≤ 5	16.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[5-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-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]methyl]-4-[2-(methylamino)ethyl]-1,2,4-triazol-3-yl]-3-fluoro-2-pyridinyl]methyl]-4-[(3R)-1-[(3R,4S,5R,8S,9R,10R,13R)-13-[[5-(5-fluoropyrimidin-2-yl)-4-[2-(methylamino)ethyl]-1,2,4-triazol-3-yl]methyl]-3,4,9,10-tetramethyl-16-oxo-15-propan-2-yl-1,2,3,5,6,7,8,11,12,17-decahydrocyclopenta[a]phenanthren-4-yl]pentan-3-yl]oxy-2-methyl-4-oxobutanoic acid?

The IUPAC name of 2-[[6-[5-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-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]methyl]-4-[2-(methylamino)ethyl]-1,2,4-triazol-3-yl]-3-fluoro-2-pyridinyl]methyl]-4-[(3R)-1-[(3R,4S,5R,8S,9R,10R,13R)-13-[[5-(5-fluoropyrimidin-2-yl)-4-[2-(methylamino)ethyl]-1,2,4-triazol-3-yl]methyl]-3,4,9,10-tetramethyl-16-oxo-15-propan-2-yl-1,2,3,5,6,7,8,11,12,17-decahydrocyclopenta[a]phenanthren-4-yl]pentan-3-yl]oxy-2-methyl-4-oxobutanoic acid (CID 138456289) is 2-[[6-[5-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-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]methyl]-4-[2-(methylamino)ethyl]-1,2,4-triazol-3-yl]-3-fluoro-2-pyridinyl]methyl]-4-[(3R)-1-[(3R,4S,5R,8S,9R,10R,13R)-13-[[5-(5-fluoropyrimidin-2-yl)-4-[2-(methylamino)ethyl]-1,2,4-triazol-3-yl]methyl]-3,4,9,10-tetramethyl-16-oxo-15-propan-2-yl-1,2,3,5,6,7,8,11,12,17-decahydrocyclopenta[a]phenanthren-4-yl]pentan-3-yl]oxy-2-methyl-4-oxobutanoic acid.

What is the SMILES notation for 2-[[6-[5-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-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]methyl]-4-[2-(methylamino)ethyl]-1,2,4-triazol-3-yl]-3-fluoro-2-pyridinyl]methyl]-4-[(3R)-1-[(3R,4S,5R,8S,9R,10R,13R)-13-[[5-(5-fluoropyrimidin-2-yl)-4-[2-(methylamino)ethyl]-1,2,4-triazol-3-yl]methyl]-3,4,9,10-tetramethyl-16-oxo-15-propan-2-yl-1,2,3,5,6,7,8,11,12,17-decahydrocyclopenta[a]phenanthren-4-yl]pentan-3-yl]oxy-2-methyl-4-oxobutanoic acid?

The canonical SMILES for 2-[[6-[5-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-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]methyl]-4-[2-(methylamino)ethyl]-1,2,4-triazol-3-yl]-3-fluoro-2-pyridinyl]methyl]-4-[(3R)-1-[(3R,4S,5R,8S,9R,10R,13R)-13-[[5-(5-fluoropyrimidin-2-yl)-4-[2-(methylamino)ethyl]-1,2,4-triazol-3-yl]methyl]-3,4,9,10-tetramethyl-16-oxo-15-propan-2-yl-1,2,3,5,6,7,8,11,12,17-decahydrocyclopenta[a]phenanthren-4-yl]pentan-3-yl]oxy-2-methyl-4-oxobutanoic acid is CC[C@H](CC[C@@]1(C)[C@H](C)CC[C@]2(C)[C@@H]1CC[C@@H]1C3=C(C(C)C)C(=O)C[C@]3(Cc3nnc(-c4ncc(F)cn4)n3CCNC)CC[C@]12C)OC(=O)CC(C)(Cc1nc(-c2nnc(C[C@@]34CC[C@]5(C)[C@H](CC[C@@H]6[C@@]7(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]7CC[C@]65C)C3=C(C(C)C)C(=O)C4)n2CCNC)ccc1F)C(=O)O.

What is the InChIKey of 2-[[6-[5-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-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]methyl]-4-[2-(methylamino)ethyl]-1,2,4-triazol-3-yl]-3-fluoro-2-pyridinyl]methyl]-4-[(3R)-1-[(3R,4S,5R,8S,9R,10R,13R)-13-[[5-(5-fluoropyrimidin-2-yl)-4-[2-(methylamino)ethyl]-1,2,4-triazol-3-yl]methyl]-3,4,9,10-tetramethyl-16-oxo-15-propan-2-yl-1,2,3,5,6,7,8,11,12,17-decahydrocyclopenta[a]phenanthren-4-yl]pentan-3-yl]oxy-2-methyl-4-oxobutanoic acid?

The InChIKey is PJMITEJGTHCEJQ-YCCRUXLDSA-N. The full InChI is InChI=1S/C91H131F2N11O10/c1-20-56(28-31-84(12)54(6)27-33-88(16)65(84)25-21-57-74-72(52(2)3)63(106)45-91(74,37-35-86(57,88)14)47-69-100-102-78(104(69)42-40-95-19)76-96-50-55(92)51-97-76)113-71(108)49-83(11,80(111)112)43-61-59(93)23-24-60(98-61)77-101-99-68(103(77)41-39-94-18)46-90-38-36-87(15)58(75(90)73(53(4)5)62(105)44-90)22-26-66-85(13)32-30-67(114-70(107)48-81(7,8)79(109)110)82(9,10)64(85)29-34-89(66,87)17/h23-24,50-54,56-58,64-67,94-95H,20-22,25-49H2,1-19H3,(H,109,110)(H,111,112)/t54-,56-,57-,58-,64+,65-,66-,67+,83?,84+,85+,86-,87-,88-,89-,90+,91+/m1/s1.

What are the key properties of 2-[[6-[5-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-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]methyl]-4-[2-(methylamino)ethyl]-1,2,4-triazol-3-yl]-3-fluoro-2-pyridinyl]methyl]-4-[(3R)-1-[(3R,4S,5R,8S,9R,10R,13R)-13-[[5-(5-fluoropyrimidin-2-yl)-4-[2-(methylamino)ethyl]-1,2,4-triazol-3-yl]methyl]-3,4,9,10-tetramethyl-16-oxo-15-propan-2-yl-1,2,3,5,6,7,8,11,12,17-decahydrocyclopenta[a]phenanthren-4-yl]pentan-3-yl]oxy-2-methyl-4-oxobutanoic acid?

2-[[6-[5-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-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]methyl]-4-[2-(methylamino)ethyl]-1,2,4-triazol-3-yl]-3-fluoro-2-pyridinyl]methyl]-4-[(3R)-1-[(3R,4S,5R,8S,9R,10R,13R)-13-[[5-(5-fluoropyrimidin-2-yl)-4-[2-(methylamino)ethyl]-1,2,4-triazol-3-yl]methyl]-3,4,9,10-tetramethyl-16-oxo-15-propan-2-yl-1,2,3,5,6,7,8,11,12,17-decahydrocyclopenta[a]phenanthren-4-yl]pentan-3-yl]oxy-2-methyl-4-oxobutanoic acid has a molecular weight of 1577.11 g/mol, XLogP of 16.59, 28 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[5-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-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]methyl]-4-[2-(methylamino)ethyl]-1,2,4-triazol-3-yl]-3-fluoro-2-pyridinyl]methyl]-4-[(3R)-1-[(3R,4S,5R,8S,9R,10R,13R)-13-[[5-(5-fluoropyrimidin-2-yl)-4-[2-(methylamino)ethyl]-1,2,4-triazol-3-yl]methyl]-3,4,9,10-tetramethyl-16-oxo-15-propan-2-yl-1,2,3,5,6,7,8,11,12,17-decahydrocyclopenta[a]phenanthren-4-yl]pentan-3-yl]oxy-2-methyl-4-oxobutanoic acid is sourced from PubChem (CID 138456289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).