4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[1-(5-chloro-2-pyridinyl)-2-methyl-5-oxopyrazol-3-yl]-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

C44H60ClN3O6 — CID 71677876

About 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[1-(5-chloro-2-pyridinyl)-2-methyl-5-oxopyrazol-3-yl]-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-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[1-(5-chloro-2-pyridinyl)-2-methyl-5-oxopyrazol-3-yl]-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 71677876) has the molecular formula C44H60ClN3O6 and a molecular weight of 762.43 g/mol. Its IUPAC name is 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[1-(5-chloro-2-pyridinyl)-2-methyl-5-oxopyrazol-3-yl]-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-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[1-(5-chloro-2-pyridinyl)-2-methyl-5-oxopyrazol-3-yl]-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: 71677876
• Molecular Formula: C44H60ClN3O6
• Molecular Weight: 762.43 g/mol
• Exact Mass: 761.42
• IUPAC Name: 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[1-(5-chloro-2-pyridinyl)-2-methyl-5-oxopyrazol-3-yl]-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)CC[C@@]2(c2cc(=O)n(-c3ccc(Cl)cn3)n2C)CC1=O
• InChI: InChI=1S/C44H60ClN3O6/c1-25(2)36-28(49)22-44(31-21-34(50)48(47(31)10)33-14-11-26(45)24-46-33)20-19-42(8)27(37(36)44)12-13-30-41(7)17-16-32(54-35(51)23-39(3,4)38(52)53)40(5,6)29(41)15-18-43(30,42)9/h11,14,21,24-25,27,29-30,32H,12-13,15-20,22-23H2,1-10H3,(H,52,53)/t27-,29+,30-,32+,41+,42-,43-,44+/m1/s1
• InChIKey: FWRIDDJFBUPMDS-WQZIHSKESA-N
• XLogP: 8.87
• TPSA: 120.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.43
LogP ≤ 5	8.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[1-(5-chloro-2-pyridinyl)-2-methyl-5-oxopyrazol-3-yl]-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-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[1-(5-chloro-2-pyridinyl)-2-methyl-5-oxopyrazol-3-yl]-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 71677876) is 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[1-(5-chloro-2-pyridinyl)-2-methyl-5-oxopyrazol-3-yl]-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-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[1-(5-chloro-2-pyridinyl)-2-methyl-5-oxopyrazol-3-yl]-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-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[1-(5-chloro-2-pyridinyl)-2-methyl-5-oxopyrazol-3-yl]-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)CC[C@@]2(c2cc(=O)n(-c3ccc(Cl)cn3)n2C)CC1=O.

What is the InChIKey of 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[1-(5-chloro-2-pyridinyl)-2-methyl-5-oxopyrazol-3-yl]-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 FWRIDDJFBUPMDS-WQZIHSKESA-N. The full InChI is InChI=1S/C44H60ClN3O6/c1-25(2)36-28(49)22-44(31-21-34(50)48(47(31)10)33-14-11-26(45)24-46-33)20-19-42(8)27(37(36)44)12-13-30-41(7)17-16-32(54-35(51)23-39(3,4)38(52)53)40(5,6)29(41)15-18-43(30,42)9/h11,14,21,24-25,27,29-30,32H,12-13,15-20,22-23H2,1-10H3,(H,52,53)/t27-,29+,30-,32+,41+,42-,43-,44+/m1/s1.

What are the key properties of 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[1-(5-chloro-2-pyridinyl)-2-methyl-5-oxopyrazol-3-yl]-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-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[1-(5-chloro-2-pyridinyl)-2-methyl-5-oxopyrazol-3-yl]-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 762.43 g/mol, XLogP of 8.87, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[1-(5-chloro-2-pyridinyl)-2-methyl-5-oxopyrazol-3-yl]-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 71677876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).