[(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-(3-piperidin-1-ylpropanoyloxy)-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl 3-piperidin-1-ylpropanoate;dihydrochloride

C46H78Cl2N2O4 — CID 69132322

About [(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-(3-piperidin-1-ylpropanoyloxy)-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl 3-piperidin-1-ylpropanoate;dihydrochloride

[(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-(3-piperidin-1-ylpropanoyloxy)-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl 3-piperidin-1-ylpropanoate;dihydrochloride (PubChem CID 69132322) has the molecular formula C46H78Cl2N2O4 and a molecular weight of 794.05 g/mol. Its IUPAC name is [(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-(3-piperidin-1-ylpropanoyloxy)-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl 3-piperidin-1-ylpropanoate;dihydrochloride.

Molecular Properties

• Compound Name: [(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-(3-piperidin-1-ylpropanoyloxy)-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl 3-piperidin-1-ylpropanoate;dihydrochloride
• PubChem CID: 69132322
• Molecular Formula: C46H78Cl2N2O4
• Molecular Weight: 794.05 g/mol
• Exact Mass: 792.53
• IUPAC Name: [(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-(3-piperidin-1-ylpropanoyloxy)-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl 3-piperidin-1-ylpropanoate;dihydrochloride
• SMILES: C=C(C)[C@@H]1CC[C@]2(COC(=O)CCN3CCCCC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(OC(=O)CCN6CCCCC6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.Cl.Cl
• InChI: InChI=1S/C46H76N2O4.2ClH/c1-33(2)34-16-23-46(32-51-39(49)19-30-47-26-10-8-11-27-47)25-24-44(6)35(41(34)46)14-15-37-43(5)21-18-38(42(3,4)36(43)17-22-45(37,44)7)52-40(50)20-31-48-28-12-9-13-29-48;;/h34-38,41H,1,8-32H2,2-7H3;2*1H/t34-,35+,36-,37+,38?,41+,43-,44+,45+,46+;;/m0../s1
• InChIKey: QTYDCXJREFWWAP-MEHPVGCCSA-N
• XLogP: 10.69
• TPSA: 59.08 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.05
LogP ≤ 5	10.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-(3-piperidin-1-ylpropanoyloxy)-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl 3-piperidin-1-ylpropanoate;dihydrochloride?

The IUPAC name of [(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-(3-piperidin-1-ylpropanoyloxy)-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl 3-piperidin-1-ylpropanoate;dihydrochloride (CID 69132322) is [(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-(3-piperidin-1-ylpropanoyloxy)-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl 3-piperidin-1-ylpropanoate;dihydrochloride.

What is the SMILES notation for [(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-(3-piperidin-1-ylpropanoyloxy)-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl 3-piperidin-1-ylpropanoate;dihydrochloride?

The canonical SMILES for [(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-(3-piperidin-1-ylpropanoyloxy)-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl 3-piperidin-1-ylpropanoate;dihydrochloride is C=C(C)[C@@H]1CC[C@]2(COC(=O)CCN3CCCCC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(OC(=O)CCN6CCCCC6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.Cl.Cl.

What is the InChIKey of [(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-(3-piperidin-1-ylpropanoyloxy)-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl 3-piperidin-1-ylpropanoate;dihydrochloride?

The InChIKey is QTYDCXJREFWWAP-MEHPVGCCSA-N. The full InChI is InChI=1S/C46H76N2O4.2ClH/c1-33(2)34-16-23-46(32-51-39(49)19-30-47-26-10-8-11-27-47)25-24-44(6)35(41(34)46)14-15-37-43(5)21-18-38(42(3,4)36(43)17-22-45(37,44)7)52-40(50)20-31-48-28-12-9-13-29-48;;/h34-38,41H,1,8-32H2,2-7H3;2*1H/t34-,35+,36-,37+,38?,41+,43-,44+,45+,46+;;/m0../s1.

What are the key properties of [(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-(3-piperidin-1-ylpropanoyloxy)-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl 3-piperidin-1-ylpropanoate;dihydrochloride?

[(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-(3-piperidin-1-ylpropanoyloxy)-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl 3-piperidin-1-ylpropanoate;dihydrochloride has a molecular weight of 794.05 g/mol, XLogP of 10.69, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-(3-piperidin-1-ylpropanoyloxy)-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl 3-piperidin-1-ylpropanoate;dihydrochloride is sourced from PubChem (CID 69132322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).