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

C46H76N2O4 — CID 89315847

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

[(1R,4S,5aR,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-9-(3-piperidin-1-ylpropanoyloxy)-1-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-4-yl]methyl 3-piperidin-1-ylpropanoate (PubChem CID 89315847) has the molecular formula C46H76N2O4 and a molecular weight of 721.12 g/mol. Its IUPAC name is [(1R,4S,5aR,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-9-(3-piperidin-1-ylpropanoyloxy)-1-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-4-yl]methyl 3-piperidin-1-ylpropanoate.

Molecular Properties

• Compound Name: [(1R,4S,5aR,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-9-(3-piperidin-1-ylpropanoyloxy)-1-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-4-yl]methyl 3-piperidin-1-ylpropanoate
• PubChem CID: 89315847
• Molecular Formula: C46H76N2O4
• Molecular Weight: 721.12 g/mol
• Exact Mass: 720.58
• IUPAC Name: [(1R,4S,5aR,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-9-(3-piperidin-1-ylpropanoyloxy)-1-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-4-yl]methyl 3-piperidin-1-ylpropanoate
• SMILES: C=C(C)C1CCC2C1C1CCC3[C@@]4(C)CC[C@H](OC(=O)CCN5CCCCC5)C(C)(C)C4CC[C@@]3(C)[C@]1(C)C[C@@H]2COC(=O)CCN1CCCCC1
• InChI: InChI=1S/C46H76N2O4/c1-32(2)34-14-15-35-33(31-51-40(49)20-28-47-24-10-8-11-25-47)30-46(7)36(42(34)35)16-17-38-44(5)22-19-39(43(3,4)37(44)18-23-45(38,46)6)52-41(50)21-29-48-26-12-9-13-27-48/h33-39,42H,1,8-31H2,2-7H3/t33-,34?,35?,36?,37?,38?,39+,42?,44+,45-,46-/m1/s1
• InChIKey: QXZSQCNATMUJOM-HDGMCTBHSA-N
• XLogP: 9.71
• TPSA: 59.08 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.12
LogP ≤ 5	9.71
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,4S,5aR,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-9-(3-piperidin-1-ylpropanoyloxy)-1-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-4-yl]methyl 3-piperidin-1-ylpropanoate?

The IUPAC name of [(1R,4S,5aR,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-9-(3-piperidin-1-ylpropanoyloxy)-1-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-4-yl]methyl 3-piperidin-1-ylpropanoate (CID 89315847) is [(1R,4S,5aR,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-9-(3-piperidin-1-ylpropanoyloxy)-1-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-4-yl]methyl 3-piperidin-1-ylpropanoate.

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

The canonical SMILES for [(1R,4S,5aR,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-9-(3-piperidin-1-ylpropanoyloxy)-1-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-4-yl]methyl 3-piperidin-1-ylpropanoate is C=C(C)C1CCC2C1C1CCC3[C@@]4(C)CC[C@H](OC(=O)CCN5CCCCC5)C(C)(C)C4CC[C@@]3(C)[C@]1(C)C[C@@H]2COC(=O)CCN1CCCCC1.

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

The InChIKey is QXZSQCNATMUJOM-HDGMCTBHSA-N. The full InChI is InChI=1S/C46H76N2O4/c1-32(2)34-14-15-35-33(31-51-40(49)20-28-47-24-10-8-11-25-47)30-46(7)36(42(34)35)16-17-38-44(5)22-19-39(43(3,4)37(44)18-23-45(38,46)6)52-41(50)21-29-48-26-12-9-13-27-48/h33-39,42H,1,8-31H2,2-7H3/t33-,34?,35?,36?,37?,38?,39+,42?,44+,45-,46-/m1/s1.

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

[(1R,4S,5aR,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-9-(3-piperidin-1-ylpropanoyloxy)-1-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-4-yl]methyl 3-piperidin-1-ylpropanoate has a molecular weight of 721.12 g/mol, XLogP of 9.71, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,4S,5aR,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-9-(3-piperidin-1-ylpropanoyloxy)-1-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-4-yl]methyl 3-piperidin-1-ylpropanoate is sourced from PubChem (CID 89315847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).