4-[[(3S,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3-[2-[benzyl-[2-(dimethylamino)acetyl]amino]ethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid

C48H72N2O6 — CID 134258904

About 4-[[(3S,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3-[2-[benzyl-[2-(dimethylamino)acetyl]amino]ethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid

4-[[(3S,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3-[2-[benzyl-[2-(dimethylamino)acetyl]amino]ethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 134258904) has the molecular formula C48H72N2O6 and a molecular weight of 773.11 g/mol. Its IUPAC name is 4-[[(3S,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3-[2-[benzyl-[2-(dimethylamino)acetyl]amino]ethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[(3S,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3-[2-[benzyl-[2-(dimethylamino)acetyl]amino]ethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
• PubChem CID: 134258904
• Molecular Formula: C48H72N2O6
• Molecular Weight: 773.11 g/mol
• Exact Mass: 772.54
• IUPAC Name: 4-[[(3S,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3-[2-[benzyl-[2-(dimethylamino)acetyl]amino]ethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
• SMILES: CC(C)C1=C2C(CC[C@]3(C)[C@@H]2CC[C@@H]2[C@@]4(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]4CC[C@]23C)[C@H](CCN(Cc2ccccc2)C(=O)CN(C)C)C1=O
• InChI: InChI=1S/C48H72N2O6/c1-30(2)40-41-32(33(42(40)53)22-26-50(38(51)29-49(10)11)28-31-15-13-12-14-16-31)19-24-47(8)34(41)17-18-36-46(7)23-21-37(56-39(52)27-44(3,4)43(54)55)45(5,6)35(46)20-25-48(36,47)9/h12-16,30,32-37H,17-29H2,1-11H3,(H,54,55)/t32?,33-,34+,35-,36+,37-,46-,47+,48+/m0/s1
• InChIKey: WYBJTYXOOATLQI-CFWRXJDJSA-N
• XLogP: 9.22
• TPSA: 104.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.11
LogP ≤ 5	9.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3-[2-[benzyl-[2-(dimethylamino)acetyl]amino]ethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?

The IUPAC name of 4-[[(3S,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3-[2-[benzyl-[2-(dimethylamino)acetyl]amino]ethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid (CID 134258904) is 4-[[(3S,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3-[2-[benzyl-[2-(dimethylamino)acetyl]amino]ethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid.

What is the SMILES notation for 4-[[(3S,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3-[2-[benzyl-[2-(dimethylamino)acetyl]amino]ethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?

The canonical SMILES for 4-[[(3S,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3-[2-[benzyl-[2-(dimethylamino)acetyl]amino]ethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid is CC(C)C1=C2C(CC[C@]3(C)[C@@H]2CC[C@@H]2[C@@]4(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]4CC[C@]23C)[C@H](CCN(Cc2ccccc2)C(=O)CN(C)C)C1=O.

What is the InChIKey of 4-[[(3S,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3-[2-[benzyl-[2-(dimethylamino)acetyl]amino]ethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?

The InChIKey is WYBJTYXOOATLQI-CFWRXJDJSA-N. The full InChI is InChI=1S/C48H72N2O6/c1-30(2)40-41-32(33(42(40)53)22-26-50(38(51)29-49(10)11)28-31-15-13-12-14-16-31)19-24-47(8)34(41)17-18-36-46(7)23-21-37(56-39(52)27-44(3,4)43(54)55)45(5,6)35(46)20-25-48(36,47)9/h12-16,30,32-37H,17-29H2,1-11H3,(H,54,55)/t32?,33-,34+,35-,36+,37-,46-,47+,48+/m0/s1.

What are the key properties of 4-[[(3S,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3-[2-[benzyl-[2-(dimethylamino)acetyl]amino]ethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?

4-[[(3S,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3-[2-[benzyl-[2-(dimethylamino)acetyl]amino]ethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 773.11 g/mol, XLogP of 9.22, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3S,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3-[2-[benzyl-[2-(dimethylamino)acetyl]amino]ethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 134258904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).