4-[[(3aR,5aR,5bR,9S,11aR,11bR,13aS)-3a-[2-[cyclobutylmethyl-[2-(dimethylamino)ethyl]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

C46H76N2O6 — CID 146863369

About 4-[[(3aR,5aR,5bR,9S,11aR,11bR,13aS)-3a-[2-[cyclobutylmethyl-[2-(dimethylamino)ethyl]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,9S,11aR,11bR,13aS)-3a-[2-[cyclobutylmethyl-[2-(dimethylamino)ethyl]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 146863369) has the molecular formula C46H76N2O6 and a molecular weight of 753.12 g/mol. Its IUPAC name is 4-[[(3aR,5aR,5bR,9S,11aR,11bR,13aS)-3a-[2-[cyclobutylmethyl-[2-(dimethylamino)ethyl]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,9S,11aR,11bR,13aS)-3a-[2-[cyclobutylmethyl-[2-(dimethylamino)ethyl]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: 146863369
• Molecular Formula: C46H76N2O6
• Molecular Weight: 753.12 g/mol
• Exact Mass: 752.57
• IUPAC Name: 4-[[(3aR,5aR,5bR,9S,11aR,11bR,13aS)-3a-[2-[cyclobutylmethyl-[2-(dimethylamino)ethyl]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)C5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(O)CN(CCN(C)C)CC2CCC2)CC1=O
• InChI: InChI=1S/C46H76N2O6/c1-29(2)38-32(49)25-46(35(50)28-48(24-23-47(10)11)27-30-13-12-14-30)22-21-44(8)31(39(38)46)15-16-34-43(7)19-18-36(54-37(51)26-41(3,4)40(52)53)42(5,6)33(43)17-20-45(34,44)9/h29-31,33-36,50H,12-28H2,1-11H3,(H,52,53)/t31-,33?,34-,35?,36+,43+,44-,45-,46+/m1/s1
• InChIKey: SLGZVCXITPOBTL-PDRQVJCBSA-N
• XLogP: 8.40
• TPSA: 107.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.12
LogP ≤ 5	8.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[(3aR,5aR,5bR,9S,11aR,11bR,13aS)-3a-[2-[cyclobutylmethyl-[2-(dimethylamino)ethyl]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,9S,11aR,11bR,13aS)-3a-[2-[cyclobutylmethyl-[2-(dimethylamino)ethyl]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 146863369) is 4-[[(3aR,5aR,5bR,9S,11aR,11bR,13aS)-3a-[2-[cyclobutylmethyl-[2-(dimethylamino)ethyl]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,9S,11aR,11bR,13aS)-3a-[2-[cyclobutylmethyl-[2-(dimethylamino)ethyl]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,9S,11aR,11bR,13aS)-3a-[2-[cyclobutylmethyl-[2-(dimethylamino)ethyl]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)C5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(O)CN(CCN(C)C)CC2CCC2)CC1=O.

What is the InChIKey of 4-[[(3aR,5aR,5bR,9S,11aR,11bR,13aS)-3a-[2-[cyclobutylmethyl-[2-(dimethylamino)ethyl]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 SLGZVCXITPOBTL-PDRQVJCBSA-N. The full InChI is InChI=1S/C46H76N2O6/c1-29(2)38-32(49)25-46(35(50)28-48(24-23-47(10)11)27-30-13-12-14-30)22-21-44(8)31(39(38)46)15-16-34-43(7)19-18-36(54-37(51)26-41(3,4)40(52)53)42(5,6)33(43)17-20-45(34,44)9/h29-31,33-36,50H,12-28H2,1-11H3,(H,52,53)/t31-,33?,34-,35?,36+,43+,44-,45-,46+/m1/s1.

What are the key properties of 4-[[(3aR,5aR,5bR,9S,11aR,11bR,13aS)-3a-[2-[cyclobutylmethyl-[2-(dimethylamino)ethyl]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,9S,11aR,11bR,13aS)-3a-[2-[cyclobutylmethyl-[2-(dimethylamino)ethyl]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 753.12 g/mol, XLogP of 8.40, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3aR,5aR,5bR,9S,11aR,11bR,13aS)-3a-[2-[cyclobutylmethyl-[2-(dimethylamino)ethyl]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 146863369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).