4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1R)-2-[[2-(dimethylamino)-1-phenylethyl]amino]-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

C47H72N2O6 — CID 134260163

About 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1R)-2-[[2-(dimethylamino)-1-phenylethyl]amino]-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-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1R)-2-[[2-(dimethylamino)-1-phenylethyl]amino]-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 134260163) has the molecular formula C47H72N2O6 and a molecular weight of 761.10 g/mol. Its IUPAC name is 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1R)-2-[[2-(dimethylamino)-1-phenylethyl]amino]-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-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1R)-2-[[2-(dimethylamino)-1-phenylethyl]amino]-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: 134260163
• Molecular Formula: C47H72N2O6
• Molecular Weight: 761.10 g/mol
• Exact Mass: 760.54
• IUPAC Name: 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1R)-2-[[2-(dimethylamino)-1-phenylethyl]amino]-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)CC[C@@]2([C@@H](O)CNC(CN(C)C)c2ccccc2)CC1=O
• InChI: InChI=1S/C47H72N2O6/c1-29(2)39-33(50)25-47(36(51)27-48-32(28-49(10)11)30-15-13-12-14-16-30)24-23-45(8)31(40(39)47)17-18-35-44(7)21-20-37(55-38(52)26-42(3,4)41(53)54)43(5,6)34(44)19-22-46(35,45)9/h12-16,29,31-32,34-37,48,51H,17-28H2,1-11H3,(H,53,54)/t31-,32?,34+,35-,36+,37+,44+,45-,46-,47+/m1/s1
• InChIKey: CQEPCIVCWOPECG-DQXJUGCPSA-N
• XLogP: 8.63
• TPSA: 116.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.10
LogP ≤ 5	8.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1R)-2-[[2-(dimethylamino)-1-phenylethyl]amino]-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-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1R)-2-[[2-(dimethylamino)-1-phenylethyl]amino]-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 134260163) is 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1R)-2-[[2-(dimethylamino)-1-phenylethyl]amino]-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-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1R)-2-[[2-(dimethylamino)-1-phenylethyl]amino]-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-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1R)-2-[[2-(dimethylamino)-1-phenylethyl]amino]-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)CC[C@@]2([C@@H](O)CNC(CN(C)C)c2ccccc2)CC1=O.

What is the InChIKey of 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1R)-2-[[2-(dimethylamino)-1-phenylethyl]amino]-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 CQEPCIVCWOPECG-DQXJUGCPSA-N. The full InChI is InChI=1S/C47H72N2O6/c1-29(2)39-33(50)25-47(36(51)27-48-32(28-49(10)11)30-15-13-12-14-16-30)24-23-45(8)31(40(39)47)17-18-35-44(7)21-20-37(55-38(52)26-42(3,4)41(53)54)43(5,6)34(44)19-22-46(35,45)9/h12-16,29,31-32,34-37,48,51H,17-28H2,1-11H3,(H,53,54)/t31-,32?,34+,35-,36+,37+,44+,45-,46-,47+/m1/s1.

What are the key properties of 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1R)-2-[[2-(dimethylamino)-1-phenylethyl]amino]-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-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1R)-2-[[2-(dimethylamino)-1-phenylethyl]amino]-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 761.10 g/mol, XLogP of 8.63, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1R)-2-[[2-(dimethylamino)-1-phenylethyl]amino]-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 134260163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).