4-[[(5aR,5bR,7aS,9S,11aR,11bR,13aS)-3a-[2-[(5-chloropyrimidin-2-yl)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

C42H62ClN3O6 — CID 134260058

About 4-[[(5aR,5bR,7aS,9S,11aR,11bR,13aS)-3a-[2-[(5-chloropyrimidin-2-yl)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

4-[[(5aR,5bR,7aS,9S,11aR,11bR,13aS)-3a-[2-[(5-chloropyrimidin-2-yl)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 (PubChem CID 134260058) has the molecular formula C42H62ClN3O6 and a molecular weight of 740.43 g/mol. Its IUPAC name is 4-[[(5aR,5bR,7aS,9S,11aR,11bR,13aS)-3a-[2-[(5-chloropyrimidin-2-yl)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.

Molecular Properties

• Compound Name: 4-[[(5aR,5bR,7aS,9S,11aR,11bR,13aS)-3a-[2-[(5-chloropyrimidin-2-yl)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
• PubChem CID: 134260058
• Molecular Formula: C42H62ClN3O6
• Molecular Weight: 740.43 g/mol
• Exact Mass: 739.43
• IUPAC Name: 4-[[(5aR,5bR,7aS,9S,11aR,11bR,13aS)-3a-[2-[(5-chloropyrimidin-2-yl)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
• 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)CCC2(C(O)CNCc2ncc(Cl)cn2)CC1=O
• InChI: InChI=1S/C42H62ClN3O6/c1-24(2)34-27(47)18-42(30(48)22-44-23-32-45-20-25(43)21-46-32)17-16-40(8)26(35(34)42)10-11-29-39(7)14-13-31(52-33(49)19-37(3,4)36(50)51)38(5,6)28(39)12-15-41(29,40)9/h20-21,24,26,28-31,44,48H,10-19,22-23H2,1-9H3,(H,50,51)/t26-,28-,29-,30?,31+,39+,40-,41-,42?/m1/s1
• InChIKey: PMMYTODDVOKGIC-KAXSHDIWSA-N
• XLogP: 7.97
• TPSA: 138.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.43
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[(5aR,5bR,7aS,9S,11aR,11bR,13aS)-3a-[2-[(5-chloropyrimidin-2-yl)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?

The IUPAC name of 4-[[(5aR,5bR,7aS,9S,11aR,11bR,13aS)-3a-[2-[(5-chloropyrimidin-2-yl)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 134260058) is 4-[[(5aR,5bR,7aS,9S,11aR,11bR,13aS)-3a-[2-[(5-chloropyrimidin-2-yl)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.

What is the SMILES notation for 4-[[(5aR,5bR,7aS,9S,11aR,11bR,13aS)-3a-[2-[(5-chloropyrimidin-2-yl)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?

The canonical SMILES for 4-[[(5aR,5bR,7aS,9S,11aR,11bR,13aS)-3a-[2-[(5-chloropyrimidin-2-yl)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 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)CCC2(C(O)CNCc2ncc(Cl)cn2)CC1=O.

What is the InChIKey of 4-[[(5aR,5bR,7aS,9S,11aR,11bR,13aS)-3a-[2-[(5-chloropyrimidin-2-yl)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?

The InChIKey is PMMYTODDVOKGIC-KAXSHDIWSA-N. The full InChI is InChI=1S/C42H62ClN3O6/c1-24(2)34-27(47)18-42(30(48)22-44-23-32-45-20-25(43)21-46-32)17-16-40(8)26(35(34)42)10-11-29-39(7)14-13-31(52-33(49)19-37(3,4)36(50)51)38(5,6)28(39)12-15-41(29,40)9/h20-21,24,26,28-31,44,48H,10-19,22-23H2,1-9H3,(H,50,51)/t26-,28-,29-,30?,31+,39+,40-,41-,42?/m1/s1.

What are the key properties of 4-[[(5aR,5bR,7aS,9S,11aR,11bR,13aS)-3a-[2-[(5-chloropyrimidin-2-yl)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?

4-[[(5aR,5bR,7aS,9S,11aR,11bR,13aS)-3a-[2-[(5-chloropyrimidin-2-yl)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 has a molecular weight of 740.43 g/mol, XLogP of 7.97, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(5aR,5bR,7aS,9S,11aR,11bR,13aS)-3a-[2-[(5-chloropyrimidin-2-yl)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 is sourced from PubChem (CID 134260058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).