4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(R)-[4-(2-aminoethyl)-5-(5-fluoro-2-pyridinyl)-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-[[5-[5-[(S)-[(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]-hydroxymethyl]-4-(2-aminoethyl)-1,2,4-triazol-3-yl]-2-fluorophenyl]methyl]-2-methyl-4-oxobutanoic acid

C91H127F2N9O12 — CID 138456656

About 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(R)-[4-(2-aminoethyl)-5-(5-fluoro-2-pyridinyl)-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-[[5-[5-[(S)-[(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]-hydroxymethyl]-4-(2-aminoethyl)-1,2,4-triazol-3-yl]-2-fluorophenyl]methyl]-2-methyl-4-oxobutanoic acid

4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(R)-[4-(2-aminoethyl)-5-(5-fluoro-2-pyridinyl)-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-[[5-[5-[(S)-[(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]-hydroxymethyl]-4-(2-aminoethyl)-1,2,4-triazol-3-yl]-2-fluorophenyl]methyl]-2-methyl-4-oxobutanoic acid (PubChem CID 138456656) has the molecular formula C91H127F2N9O12 and a molecular weight of 1577.06 g/mol. Its IUPAC name is 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(R)-[4-(2-aminoethyl)-5-(5-fluoro-2-pyridinyl)-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-[[5-[5-[(S)-[(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]-hydroxymethyl]-4-(2-aminoethyl)-1,2,4-triazol-3-yl]-2-fluorophenyl]methyl]-2-methyl-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(R)-[4-(2-aminoethyl)-5-(5-fluoro-2-pyridinyl)-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-[[5-[5-[(S)-[(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]-hydroxymethyl]-4-(2-aminoethyl)-1,2,4-triazol-3-yl]-2-fluorophenyl]methyl]-2-methyl-4-oxobutanoic acid
• PubChem CID: 138456656
• Molecular Formula: C91H127F2N9O12
• Molecular Weight: 1577.06 g/mol
• Exact Mass: 1575.96
• IUPAC Name: 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(R)-[4-(2-aminoethyl)-5-(5-fluoro-2-pyridinyl)-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-[[5-[5-[(S)-[(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]-hydroxymethyl]-4-(2-aminoethyl)-1,2,4-triazol-3-yl]-2-fluorophenyl]methyl]-2-methyl-4-oxobutanoic acid
• SMILES: 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)c2nnc(-c3ccc(F)c(CC(C)(CC(=O)O[C@H]4CC[C@]5(C)[C@H]6CC[C@@H]7C8=C(C(C)C)C(=O)C[C@]8([C@@H](O)c8nnc(-c9ccc(F)cn9)n8CCN)CC[C@@]7(C)[C@]6(C)CC[C@H]5C4(C)C)C(=O)O)c3)n2CCN)CC1=O
• InChI: InChI=1S/C91H127F2N9O12/c1-49(2)68-58(103)44-90(36-34-86(14)54(70(68)90)20-24-62-84(12)30-28-64(113-66(105)46-80(5,6)78(109)110)81(7,8)60(84)26-32-88(62,86)16)72(107)76-99-97-74(101(76)40-38-94)51-18-22-56(93)52(42-51)43-83(11,79(111)112)47-67(106)114-65-29-31-85(13)61(82(65,9)10)27-33-89(17)63(85)25-21-55-71-69(50(3)4)59(104)45-91(71,37-35-87(55,89)15)73(108)77-100-98-75(102(77)41-39-95)57-23-19-53(92)48-96-57/h18-19,22-23,42,48-50,54-55,60-65,72-73,107-108H,20-21,24-41,43-47,94-95H2,1-17H3,(H,109,110)(H,111,112)/t54-,55-,60+,61+,62-,63-,64+,65+,72-,73+,83?,84+,85+,86-,87-,88-,89-,90-,91-/m1/s1
• InChIKey: BZQHWRPKUSSQBY-MEJVXFBOSA-N
• XLogP: 15.87
• TPSA: 328.15 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 22
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1577.06
LogP ≤ 5	15.87
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(R)-[4-(2-aminoethyl)-5-(5-fluoro-2-pyridinyl)-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-[[5-[5-[(S)-[(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]-hydroxymethyl]-4-(2-aminoethyl)-1,2,4-triazol-3-yl]-2-fluorophenyl]methyl]-2-methyl-4-oxobutanoic acid?

The IUPAC name of 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(R)-[4-(2-aminoethyl)-5-(5-fluoro-2-pyridinyl)-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-[[5-[5-[(S)-[(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]-hydroxymethyl]-4-(2-aminoethyl)-1,2,4-triazol-3-yl]-2-fluorophenyl]methyl]-2-methyl-4-oxobutanoic acid (CID 138456656) is 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(R)-[4-(2-aminoethyl)-5-(5-fluoro-2-pyridinyl)-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-[[5-[5-[(S)-[(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]-hydroxymethyl]-4-(2-aminoethyl)-1,2,4-triazol-3-yl]-2-fluorophenyl]methyl]-2-methyl-4-oxobutanoic acid.

What is the SMILES notation for 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(R)-[4-(2-aminoethyl)-5-(5-fluoro-2-pyridinyl)-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-[[5-[5-[(S)-[(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]-hydroxymethyl]-4-(2-aminoethyl)-1,2,4-triazol-3-yl]-2-fluorophenyl]methyl]-2-methyl-4-oxobutanoic acid?

The canonical SMILES for 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(R)-[4-(2-aminoethyl)-5-(5-fluoro-2-pyridinyl)-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-[[5-[5-[(S)-[(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]-hydroxymethyl]-4-(2-aminoethyl)-1,2,4-triazol-3-yl]-2-fluorophenyl]methyl]-2-methyl-4-oxobutanoic acid 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)c2nnc(-c3ccc(F)c(CC(C)(CC(=O)O[C@H]4CC[C@]5(C)[C@H]6CC[C@@H]7C8=C(C(C)C)C(=O)C[C@]8([C@@H](O)c8nnc(-c9ccc(F)cn9)n8CCN)CC[C@@]7(C)[C@]6(C)CC[C@H]5C4(C)C)C(=O)O)c3)n2CCN)CC1=O.

What is the InChIKey of 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(R)-[4-(2-aminoethyl)-5-(5-fluoro-2-pyridinyl)-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-[[5-[5-[(S)-[(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]-hydroxymethyl]-4-(2-aminoethyl)-1,2,4-triazol-3-yl]-2-fluorophenyl]methyl]-2-methyl-4-oxobutanoic acid?

The InChIKey is BZQHWRPKUSSQBY-MEJVXFBOSA-N. The full InChI is InChI=1S/C91H127F2N9O12/c1-49(2)68-58(103)44-90(36-34-86(14)54(70(68)90)20-24-62-84(12)30-28-64(113-66(105)46-80(5,6)78(109)110)81(7,8)60(84)26-32-88(62,86)16)72(107)76-99-97-74(101(76)40-38-94)51-18-22-56(93)52(42-51)43-83(11,79(111)112)47-67(106)114-65-29-31-85(13)61(82(65,9)10)27-33-89(17)63(85)25-21-55-71-69(50(3)4)59(104)45-91(71,37-35-87(55,89)15)73(108)77-100-98-75(102(77)41-39-95)57-23-19-53(92)48-96-57/h18-19,22-23,42,48-50,54-55,60-65,72-73,107-108H,20-21,24-41,43-47,94-95H2,1-17H3,(H,109,110)(H,111,112)/t54-,55-,60+,61+,62-,63-,64+,65+,72-,73+,83?,84+,85+,86-,87-,88-,89-,90-,91-/m1/s1.

What are the key properties of 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(R)-[4-(2-aminoethyl)-5-(5-fluoro-2-pyridinyl)-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-[[5-[5-[(S)-[(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]-hydroxymethyl]-4-(2-aminoethyl)-1,2,4-triazol-3-yl]-2-fluorophenyl]methyl]-2-methyl-4-oxobutanoic acid?

4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(R)-[4-(2-aminoethyl)-5-(5-fluoro-2-pyridinyl)-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-[[5-[5-[(S)-[(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]-hydroxymethyl]-4-(2-aminoethyl)-1,2,4-triazol-3-yl]-2-fluorophenyl]methyl]-2-methyl-4-oxobutanoic acid has a molecular weight of 1577.06 g/mol, XLogP of 15.87, 22 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(R)-[4-(2-aminoethyl)-5-(5-fluoro-2-pyridinyl)-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-[[5-[5-[(S)-[(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]-hydroxymethyl]-4-(2-aminoethyl)-1,2,4-triazol-3-yl]-2-fluorophenyl]methyl]-2-methyl-4-oxobutanoic acid is sourced from PubChem (CID 138456656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).