[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1S)-2-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] acetate;[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1S)-2-[(4-chlorophenyl)methylamino]-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] acetate;4-chlorobenzaldehyde;N,N-diethylethanamine

C86H131Cl2N3O9 — CID 160733284

About [(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1S)-2-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] acetate;[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1S)-2-[(4-chlorophenyl)methylamino]-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] acetate;4-chlorobenzaldehyde;N,N-diethylethanamine

[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1S)-2-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] acetate;[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1S)-2-[(4-chlorophenyl)methylamino]-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] acetate;4-chlorobenzaldehyde;N,N-diethylethanamine (PubChem CID 160733284) has the molecular formula C86H131Cl2N3O9 and a molecular weight of 1421.91 g/mol. Its IUPAC name is [(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1S)-2-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] acetate;[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1S)-2-[(4-chlorophenyl)methylamino]-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] acetate;4-chlorobenzaldehyde;N,N-diethylethanamine.

Molecular Properties

• Compound Name: [(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1S)-2-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] acetate;[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1S)-2-[(4-chlorophenyl)methylamino]-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] acetate;4-chlorobenzaldehyde;N,N-diethylethanamine
• PubChem CID: 160733284
• Molecular Formula: C86H131Cl2N3O9
• Molecular Weight: 1421.91 g/mol
• Exact Mass: 1419.93
• IUPAC Name: [(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1S)-2-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] acetate;[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1S)-2-[(4-chlorophenyl)methylamino]-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] acetate;4-chlorobenzaldehyde;N,N-diethylethanamine
• 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([C@H](O)CN)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C.CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4C5=C(C(C)C)C(=O)C[C@]5([C@H](O)CNCc5ccc(Cl)cc5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C.CCN(CC)CC.O=Cc1ccc(Cl)cc1
• InChI: InChI=1S/C40H58ClNO4.C33H53NO4.C7H5ClO.C6H15N/c1-24(2)34-29(44)21-40(32(45)23-42-22-26-9-11-27(41)12-10-26)20-19-38(7)28(35(34)40)13-14-31-37(6)17-16-33(46-25(3)43)36(4,5)30(37)15-18-39(31,38)8;1-19(2)27-22(36)17-33(25(37)18-34)16-15-31(7)21(28(27)33)9-10-24-30(6)13-12-26(38-20(3)35)29(4,5)23(30)11-14-32(24,31)8;8-7-3-1-6(5-9)2-4-7;1-4-7(5-2)6-3/h9-12,24,28,30-33,42,45H,13-23H2,1-8H3;19,21,23-26,37H,9-18,34H2,1-8H3;1-5H;4-6H2,1-3H3/t28-,30+,31-,32-,33+,37+,38-,39-,40+;21-,23+,24-,25-,26+,30+,31-,32-,33+;;/m11../s1
• InChIKey: RUPVLISHQDOVPD-IKMMLJQPSA-N
• XLogP: 18.42
• TPSA: 185.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1421.91
LogP ≤ 5	18.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1S)-2-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] acetate;[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1S)-2-[(4-chlorophenyl)methylamino]-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] acetate;4-chlorobenzaldehyde;N,N-diethylethanamine?

The IUPAC name of [(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1S)-2-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] acetate;[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1S)-2-[(4-chlorophenyl)methylamino]-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] acetate;4-chlorobenzaldehyde;N,N-diethylethanamine (CID 160733284) is [(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1S)-2-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] acetate;[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1S)-2-[(4-chlorophenyl)methylamino]-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] acetate;4-chlorobenzaldehyde;N,N-diethylethanamine.

What is the SMILES notation for [(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1S)-2-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] acetate;[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1S)-2-[(4-chlorophenyl)methylamino]-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] acetate;4-chlorobenzaldehyde;N,N-diethylethanamine?

The canonical SMILES for [(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1S)-2-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] acetate;[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1S)-2-[(4-chlorophenyl)methylamino]-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] acetate;4-chlorobenzaldehyde;N,N-diethylethanamine 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([C@H](O)CN)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C.CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4C5=C(C(C)C)C(=O)C[C@]5([C@H](O)CNCc5ccc(Cl)cc5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C.CCN(CC)CC.O=Cc1ccc(Cl)cc1.

What is the InChIKey of [(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1S)-2-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] acetate;[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1S)-2-[(4-chlorophenyl)methylamino]-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] acetate;4-chlorobenzaldehyde;N,N-diethylethanamine?

The InChIKey is RUPVLISHQDOVPD-IKMMLJQPSA-N. The full InChI is InChI=1S/C40H58ClNO4.C33H53NO4.C7H5ClO.C6H15N/c1-24(2)34-29(44)21-40(32(45)23-42-22-26-9-11-27(41)12-10-26)20-19-38(7)28(35(34)40)13-14-31-37(6)17-16-33(46-25(3)43)36(4,5)30(37)15-18-39(31,38)8;1-19(2)27-22(36)17-33(25(37)18-34)16-15-31(7)21(28(27)33)9-10-24-30(6)13-12-26(38-20(3)35)29(4,5)23(30)11-14-32(24,31)8;8-7-3-1-6(5-9)2-4-7;1-4-7(5-2)6-3/h9-12,24,28,30-33,42,45H,13-23H2,1-8H3;19,21,23-26,37H,9-18,34H2,1-8H3;1-5H;4-6H2,1-3H3/t28-,30+,31-,32-,33+,37+,38-,39-,40+;21-,23+,24-,25-,26+,30+,31-,32-,33+;;/m11../s1.

What are the key properties of [(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1S)-2-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] acetate;[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1S)-2-[(4-chlorophenyl)methylamino]-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] acetate;4-chlorobenzaldehyde;N,N-diethylethanamine?

[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1S)-2-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] acetate;[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1S)-2-[(4-chlorophenyl)methylamino]-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] acetate;4-chlorobenzaldehyde;N,N-diethylethanamine has a molecular weight of 1421.91 g/mol, XLogP of 18.42, 15 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1S)-2-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] acetate;[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1S)-2-[(4-chlorophenyl)methylamino]-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] acetate;4-chlorobenzaldehyde;N,N-diethylethanamine is sourced from PubChem (CID 160733284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).