4-[[3a-[2-[2-(dimethylamino)ethyl-(1,3-oxazol-2-ylmethyl)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

C45H71N3O7 — CID 123672562

About 4-[[3a-[2-[2-(dimethylamino)ethyl-(1,3-oxazol-2-ylmethyl)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-[[3a-[2-[2-(dimethylamino)ethyl-(1,3-oxazol-2-ylmethyl)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 123672562) has the molecular formula C45H71N3O7 and a molecular weight of 766.08 g/mol. Its IUPAC name is 4-[[3a-[2-[2-(dimethylamino)ethyl-(1,3-oxazol-2-ylmethyl)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-[[3a-[2-[2-(dimethylamino)ethyl-(1,3-oxazol-2-ylmethyl)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: 123672562
• Molecular Formula: C45H71N3O7
• Molecular Weight: 766.08 g/mol
• Exact Mass: 765.53
• IUPAC Name: 4-[[3a-[2-[2-(dimethylamino)ethyl-(1,3-oxazol-2-ylmethyl)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=C2C3CCC4C5(C)CCC(OC(=O)CC(C)(C)C(=O)O)C(C)(C)C5CCC4(C)C3(C)CCC2(C(O)CN(CCN(C)C)Cc2ncco2)CC1=O
• InChI: InChI=1S/C45H71N3O7/c1-28(2)37-30(49)24-45(33(50)26-48(22-21-47(10)11)27-35-46-20-23-54-35)19-18-43(8)29(38(37)45)12-13-32-42(7)16-15-34(55-36(51)25-40(3,4)39(52)53)41(5,6)31(42)14-17-44(32,43)9/h20,23,28-29,31-34,50H,12-19,21-22,24-27H2,1-11H3,(H,52,53)
• InChIKey: OLKMAGXOFWSPSQ-UHFFFAOYSA-N
• XLogP: 7.79
• TPSA: 133.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.08
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[[3a-[2-[2-(dimethylamino)ethyl-(1,3-oxazol-2-ylmethyl)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-[[3a-[2-[2-(dimethylamino)ethyl-(1,3-oxazol-2-ylmethyl)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 123672562) is 4-[[3a-[2-[2-(dimethylamino)ethyl-(1,3-oxazol-2-ylmethyl)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-[[3a-[2-[2-(dimethylamino)ethyl-(1,3-oxazol-2-ylmethyl)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-[[3a-[2-[2-(dimethylamino)ethyl-(1,3-oxazol-2-ylmethyl)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=C2C3CCC4C5(C)CCC(OC(=O)CC(C)(C)C(=O)O)C(C)(C)C5CCC4(C)C3(C)CCC2(C(O)CN(CCN(C)C)Cc2ncco2)CC1=O.

What is the InChIKey of 4-[[3a-[2-[2-(dimethylamino)ethyl-(1,3-oxazol-2-ylmethyl)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 OLKMAGXOFWSPSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H71N3O7/c1-28(2)37-30(49)24-45(33(50)26-48(22-21-47(10)11)27-35-46-20-23-54-35)19-18-43(8)29(38(37)45)12-13-32-42(7)16-15-34(55-36(51)25-40(3,4)39(52)53)41(5,6)31(42)14-17-44(32,43)9/h20,23,28-29,31-34,50H,12-19,21-22,24-27H2,1-11H3,(H,52,53).

What are the key properties of 4-[[3a-[2-[2-(dimethylamino)ethyl-(1,3-oxazol-2-ylmethyl)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-[[3a-[2-[2-(dimethylamino)ethyl-(1,3-oxazol-2-ylmethyl)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 766.08 g/mol, XLogP of 7.79, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3a-[2-[2-(dimethylamino)ethyl-(1,3-oxazol-2-ylmethyl)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 123672562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).