(2E,4Z)-5-[(1R,3aS,5aR,5bR,11aS,13aR)-5a,5b,8,8,11a-pentamethyl-3a-[2-(4-methylsulfonylpiperidin-1-yl)ethylamino]-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]penta-2,4-dienoic acid

C42H66N2O4S — CID 144689206

About (2E,4Z)-5-[(1R,3aS,5aR,5bR,11aS,13aR)-5a,5b,8,8,11a-pentamethyl-3a-[2-(4-methylsulfonylpiperidin-1-yl)ethylamino]-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]penta-2,4-dienoic acid

(2E,4Z)-5-[(1R,3aS,5aR,5bR,11aS,13aR)-5a,5b,8,8,11a-pentamethyl-3a-[2-(4-methylsulfonylpiperidin-1-yl)ethylamino]-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]penta-2,4-dienoic acid (PubChem CID 144689206) has the molecular formula C42H66N2O4S and a molecular weight of 695.07 g/mol. Its IUPAC name is (2E,4Z)-5-[(1R,3aS,5aR,5bR,11aS,13aR)-5a,5b,8,8,11a-pentamethyl-3a-[2-(4-methylsulfonylpiperidin-1-yl)ethylamino]-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]penta-2,4-dienoic acid.

Molecular Properties

• Compound Name: (2E,4Z)-5-[(1R,3aS,5aR,5bR,11aS,13aR)-5a,5b,8,8,11a-pentamethyl-3a-[2-(4-methylsulfonylpiperidin-1-yl)ethylamino]-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]penta-2,4-dienoic acid
• PubChem CID: 144689206
• Molecular Formula: C42H66N2O4S
• Molecular Weight: 695.07 g/mol
• Exact Mass: 694.47
• IUPAC Name: (2E,4Z)-5-[(1R,3aS,5aR,5bR,11aS,13aR)-5a,5b,8,8,11a-pentamethyl-3a-[2-(4-methylsulfonylpiperidin-1-yl)ethylamino]-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]penta-2,4-dienoic acid
• SMILES: C=C(C)C1CC[C@]2(NCCN3CCC(S(C)(=O)=O)CC3)CC[C@]3(C)[C@H](CCC4[C@@]5(C)CC=C(/C=C\C=C\C(=O)O)C(C)(C)C5CC[C@]43C)C12
• InChI: InChI=1S/C42H66N2O4S/c1-29(2)32-16-22-42(43-25-28-44-26-18-31(19-27-44)49(8,47)48)24-23-40(6)33(37(32)42)13-14-35-39(5)20-15-30(11-9-10-12-36(45)46)38(3,4)34(39)17-21-41(35,40)7/h9-12,15,31-35,37,43H,1,13-14,16-28H2,2-8H3,(H,45,46)/b11-9-,12-10+/t32?,33-,34?,35?,37?,39+,40-,41-,42+/m1/s1
• InChIKey: XVWZYVNJLNTNIP-RDXCLCIXSA-N
• XLogP: 8.23
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.07
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-5-[(1R,3aS,5aR,5bR,11aS,13aR)-5a,5b,8,8,11a-pentamethyl-3a-[2-(4-methylsulfonylpiperidin-1-yl)ethylamino]-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]penta-2,4-dienoic acid?

The IUPAC name of (2E,4Z)-5-[(1R,3aS,5aR,5bR,11aS,13aR)-5a,5b,8,8,11a-pentamethyl-3a-[2-(4-methylsulfonylpiperidin-1-yl)ethylamino]-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]penta-2,4-dienoic acid (CID 144689206) is (2E,4Z)-5-[(1R,3aS,5aR,5bR,11aS,13aR)-5a,5b,8,8,11a-pentamethyl-3a-[2-(4-methylsulfonylpiperidin-1-yl)ethylamino]-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]penta-2,4-dienoic acid.

What is the SMILES notation for (2E,4Z)-5-[(1R,3aS,5aR,5bR,11aS,13aR)-5a,5b,8,8,11a-pentamethyl-3a-[2-(4-methylsulfonylpiperidin-1-yl)ethylamino]-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]penta-2,4-dienoic acid?

The canonical SMILES for (2E,4Z)-5-[(1R,3aS,5aR,5bR,11aS,13aR)-5a,5b,8,8,11a-pentamethyl-3a-[2-(4-methylsulfonylpiperidin-1-yl)ethylamino]-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]penta-2,4-dienoic acid is C=C(C)C1CC[C@]2(NCCN3CCC(S(C)(=O)=O)CC3)CC[C@]3(C)[C@H](CCC4[C@@]5(C)CC=C(/C=C\C=C\C(=O)O)C(C)(C)C5CC[C@]43C)C12.

What is the InChIKey of (2E,4Z)-5-[(1R,3aS,5aR,5bR,11aS,13aR)-5a,5b,8,8,11a-pentamethyl-3a-[2-(4-methylsulfonylpiperidin-1-yl)ethylamino]-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]penta-2,4-dienoic acid?

The InChIKey is XVWZYVNJLNTNIP-RDXCLCIXSA-N. The full InChI is InChI=1S/C42H66N2O4S/c1-29(2)32-16-22-42(43-25-28-44-26-18-31(19-27-44)49(8,47)48)24-23-40(6)33(37(32)42)13-14-35-39(5)20-15-30(11-9-10-12-36(45)46)38(3,4)34(39)17-21-41(35,40)7/h9-12,15,31-35,37,43H,1,13-14,16-28H2,2-8H3,(H,45,46)/b11-9-,12-10+/t32?,33-,34?,35?,37?,39+,40-,41-,42+/m1/s1.

What are the key properties of (2E,4Z)-5-[(1R,3aS,5aR,5bR,11aS,13aR)-5a,5b,8,8,11a-pentamethyl-3a-[2-(4-methylsulfonylpiperidin-1-yl)ethylamino]-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]penta-2,4-dienoic acid?

(2E,4Z)-5-[(1R,3aS,5aR,5bR,11aS,13aR)-5a,5b,8,8,11a-pentamethyl-3a-[2-(4-methylsulfonylpiperidin-1-yl)ethylamino]-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]penta-2,4-dienoic acid has a molecular weight of 695.07 g/mol, XLogP of 8.23, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4Z)-5-[(1R,3aS,5aR,5bR,11aS,13aR)-5a,5b,8,8,11a-pentamethyl-3a-[2-(4-methylsulfonylpiperidin-1-yl)ethylamino]-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]penta-2,4-dienoic acid is sourced from PubChem (CID 144689206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).