[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[(4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]carbamoyl]amino]-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] acetate

C43H64ClN3O4 — CID 129056441

About [(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[(4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]carbamoyl]amino]-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] acetate

[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[(4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]carbamoyl]amino]-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] acetate (PubChem CID 129056441) has the molecular formula C43H64ClN3O4 and a molecular weight of 722.46 g/mol. Its IUPAC name is [(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[(4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]carbamoyl]amino]-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] acetate.

Molecular Properties

• Compound Name: [(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[(4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]carbamoyl]amino]-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] acetate
• PubChem CID: 129056441
• Molecular Formula: C43H64ClN3O4
• Molecular Weight: 722.46 g/mol
• Exact Mass: 721.46
• IUPAC Name: [(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[(4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]carbamoyl]amino]-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] acetate
• SMILES: CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4C5=C(C(C)C)C(=O)C[C@]5(NC(=O)N(CCN(C)C)Cc5ccc(Cl)cc5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
• InChI: InChI=1S/C43H64ClN3O4/c1-27(2)36-32(49)25-43(45-38(50)47(24-23-46(9)10)26-29-11-13-30(44)14-12-29)22-21-41(7)31(37(36)43)15-16-34-40(6)19-18-35(51-28(3)48)39(4,5)33(40)17-20-42(34,41)8/h11-14,27,31,33-35H,15-26H2,1-10H3,(H,45,50)/t31-,33+,34-,35+,40+,41-,42-,43-/m1/s1
• InChIKey: KGZCMTLYLYWGTQ-GVFBIDGQSA-N
• XLogP: 9.08
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.46
LogP ≤ 5	9.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[(4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]carbamoyl]amino]-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] acetate?

The IUPAC name of [(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[(4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]carbamoyl]amino]-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] acetate (CID 129056441) is [(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[(4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]carbamoyl]amino]-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] acetate.

What is the SMILES notation for [(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[(4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]carbamoyl]amino]-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] acetate?

The canonical SMILES for [(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[(4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]carbamoyl]amino]-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] acetate is CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4C5=C(C(C)C)C(=O)C[C@]5(NC(=O)N(CCN(C)C)Cc5ccc(Cl)cc5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C.

What is the InChIKey of [(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[(4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]carbamoyl]amino]-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] acetate?

The InChIKey is KGZCMTLYLYWGTQ-GVFBIDGQSA-N. The full InChI is InChI=1S/C43H64ClN3O4/c1-27(2)36-32(49)25-43(45-38(50)47(24-23-46(9)10)26-29-11-13-30(44)14-12-29)22-21-41(7)31(37(36)43)15-16-34-40(6)19-18-35(51-28(3)48)39(4,5)33(40)17-20-42(34,41)8/h11-14,27,31,33-35H,15-26H2,1-10H3,(H,45,50)/t31-,33+,34-,35+,40+,41-,42-,43-/m1/s1.

What are the key properties of [(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[(4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]carbamoyl]amino]-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] acetate?

[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[(4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]carbamoyl]amino]-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] acetate has a molecular weight of 722.46 g/mol, XLogP of 9.08, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[(4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]carbamoyl]amino]-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] acetate is sourced from PubChem (CID 129056441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).