ethyl (1R)-4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(2-piperidin-1-ylethylamino)-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(pyridin-2-yloxymethyl)cyclohex-3-ene-1-carboxylate

C51H77N3O3 — CID 166794607

About ethyl (1R)-4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(2-piperidin-1-ylethylamino)-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(pyridin-2-yloxymethyl)cyclohex-3-ene-1-carboxylate

ethyl (1R)-4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(2-piperidin-1-ylethylamino)-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(pyridin-2-yloxymethyl)cyclohex-3-ene-1-carboxylate (PubChem CID 166794607) has the molecular formula C51H77N3O3 and a molecular weight of 780.19 g/mol. Its IUPAC name is ethyl (1R)-4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(2-piperidin-1-ylethylamino)-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(pyridin-2-yloxymethyl)cyclohex-3-ene-1-carboxylate.

Molecular Properties

• Compound Name: ethyl (1R)-4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(2-piperidin-1-ylethylamino)-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(pyridin-2-yloxymethyl)cyclohex-3-ene-1-carboxylate
• PubChem CID: 166794607
• Molecular Formula: C51H77N3O3
• Molecular Weight: 780.19 g/mol
• Exact Mass: 779.60
• IUPAC Name: ethyl (1R)-4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(2-piperidin-1-ylethylamino)-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(pyridin-2-yloxymethyl)cyclohex-3-ene-1-carboxylate
• SMILES: C=C(C)[C@@H]1CC[C@]2(NCCN3CCCCC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(C6=CC[C@](COc7ccccn7)(C(=O)OCC)CC6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C51H77N3O3/c1-9-56-45(55)50(35-57-43-15-11-12-30-52-43)25-18-37(19-26-50)39-21-23-47(6)41(46(39,4)5)22-24-49(8)42(47)17-16-40-44-38(36(2)3)20-27-51(44,29-28-48(40,49)7)53-31-34-54-32-13-10-14-33-54/h11-12,15,18,21,30,38,40-42,44,53H,2,9-10,13-14,16-17,19-20,22-29,31-35H2,1,3-8H3/t38-,40+,41-,42+,44+,47-,48+,49+,50-,51-/m0/s1
• InChIKey: NWQOOXASJXEHPE-YFINGKJOSA-N
• XLogP: 11.14
• TPSA: 63.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.19
LogP ≤ 5	11.14
H-Bond Donors ≤ 5	1
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 ethyl (1R)-4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(2-piperidin-1-ylethylamino)-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(pyridin-2-yloxymethyl)cyclohex-3-ene-1-carboxylate?

The IUPAC name of ethyl (1R)-4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(2-piperidin-1-ylethylamino)-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(pyridin-2-yloxymethyl)cyclohex-3-ene-1-carboxylate (CID 166794607) is ethyl (1R)-4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(2-piperidin-1-ylethylamino)-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(pyridin-2-yloxymethyl)cyclohex-3-ene-1-carboxylate.

What is the SMILES notation for ethyl (1R)-4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(2-piperidin-1-ylethylamino)-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(pyridin-2-yloxymethyl)cyclohex-3-ene-1-carboxylate?

The canonical SMILES for ethyl (1R)-4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(2-piperidin-1-ylethylamino)-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(pyridin-2-yloxymethyl)cyclohex-3-ene-1-carboxylate is C=C(C)[C@@H]1CC[C@]2(NCCN3CCCCC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(C6=CC[C@](COc7ccccn7)(C(=O)OCC)CC6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of ethyl (1R)-4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(2-piperidin-1-ylethylamino)-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(pyridin-2-yloxymethyl)cyclohex-3-ene-1-carboxylate?

The InChIKey is NWQOOXASJXEHPE-YFINGKJOSA-N. The full InChI is InChI=1S/C51H77N3O3/c1-9-56-45(55)50(35-57-43-15-11-12-30-52-43)25-18-37(19-26-50)39-21-23-47(6)41(46(39,4)5)22-24-49(8)42(47)17-16-40-44-38(36(2)3)20-27-51(44,29-28-48(40,49)7)53-31-34-54-32-13-10-14-33-54/h11-12,15,18,21,30,38,40-42,44,53H,2,9-10,13-14,16-17,19-20,22-29,31-35H2,1,3-8H3/t38-,40+,41-,42+,44+,47-,48+,49+,50-,51-/m0/s1.

What are the key properties of ethyl (1R)-4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(2-piperidin-1-ylethylamino)-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(pyridin-2-yloxymethyl)cyclohex-3-ene-1-carboxylate?

ethyl (1R)-4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(2-piperidin-1-ylethylamino)-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(pyridin-2-yloxymethyl)cyclohex-3-ene-1-carboxylate has a molecular weight of 780.19 g/mol, XLogP of 11.14, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (1R)-4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(2-piperidin-1-ylethylamino)-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(pyridin-2-yloxymethyl)cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 166794607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).