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

C45H72N2O6 — CID 130396692

About 4-[[(3aR,5aR,5bR,9S,11aR,13aS)-3a-[2-[cyclopropylmethyl-[2-(dimethylamino)acetyl]amino]ethyl]-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,13aS)-3a-[2-[cyclopropylmethyl-[2-(dimethylamino)acetyl]amino]ethyl]-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 130396692) has the molecular formula C45H72N2O6 and a molecular weight of 737.08 g/mol. Its IUPAC name is 4-[[(3aR,5aR,5bR,9S,11aR,13aS)-3a-[2-[cyclopropylmethyl-[2-(dimethylamino)acetyl]amino]ethyl]-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,13aS)-3a-[2-[cyclopropylmethyl-[2-(dimethylamino)acetyl]amino]ethyl]-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: 130396692
• Molecular Formula: C45H72N2O6
• Molecular Weight: 737.08 g/mol
• Exact Mass: 736.54
• IUPAC Name: 4-[[(3aR,5aR,5bR,9S,11aR,13aS)-3a-[2-[cyclopropylmethyl-[2-(dimethylamino)acetyl]amino]ethyl]-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]3CCC4[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(CCN(CC2CC2)C(=O)CN(C)C)CC1=O
• InChI: InChI=1S/C45H72N2O6/c1-28(2)37-31(48)24-45(22-23-47(26-29-12-13-29)35(49)27-46(10)11)21-20-43(8)30(38(37)45)14-15-33-42(7)18-17-34(53-36(50)25-40(3,4)39(51)52)41(5,6)32(42)16-19-44(33,43)9/h28-30,32-34H,12-27H2,1-11H3,(H,51,52)/t30-,32?,33?,34+,42+,43-,44-,45-/m1/s1
• InChIKey: CGWQGNCPABSYJU-PNJDXBDCSA-N
• XLogP: 8.57
• TPSA: 104.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.08
LogP ≤ 5	8.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[(3aR,5aR,5bR,9S,11aR,13aS)-3a-[2-[cyclopropylmethyl-[2-(dimethylamino)acetyl]amino]ethyl]-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,13aS)-3a-[2-[cyclopropylmethyl-[2-(dimethylamino)acetyl]amino]ethyl]-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 130396692) is 4-[[(3aR,5aR,5bR,9S,11aR,13aS)-3a-[2-[cyclopropylmethyl-[2-(dimethylamino)acetyl]amino]ethyl]-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,13aS)-3a-[2-[cyclopropylmethyl-[2-(dimethylamino)acetyl]amino]ethyl]-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,13aS)-3a-[2-[cyclopropylmethyl-[2-(dimethylamino)acetyl]amino]ethyl]-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]3CCC4[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(CCN(CC2CC2)C(=O)CN(C)C)CC1=O.

What is the InChIKey of 4-[[(3aR,5aR,5bR,9S,11aR,13aS)-3a-[2-[cyclopropylmethyl-[2-(dimethylamino)acetyl]amino]ethyl]-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 CGWQGNCPABSYJU-PNJDXBDCSA-N. The full InChI is InChI=1S/C45H72N2O6/c1-28(2)37-31(48)24-45(22-23-47(26-29-12-13-29)35(49)27-46(10)11)21-20-43(8)30(38(37)45)14-15-33-42(7)18-17-34(53-36(50)25-40(3,4)39(51)52)41(5,6)32(42)16-19-44(33,43)9/h28-30,32-34H,12-27H2,1-11H3,(H,51,52)/t30-,32?,33?,34+,42+,43-,44-,45-/m1/s1.

What are the key properties of 4-[[(3aR,5aR,5bR,9S,11aR,13aS)-3a-[2-[cyclopropylmethyl-[2-(dimethylamino)acetyl]amino]ethyl]-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,13aS)-3a-[2-[cyclopropylmethyl-[2-(dimethylamino)acetyl]amino]ethyl]-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 737.08 g/mol, XLogP of 8.57, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3aR,5aR,5bR,9S,11aR,13aS)-3a-[2-[cyclopropylmethyl-[2-(dimethylamino)acetyl]amino]ethyl]-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 130396692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).