[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperazine-1-carbonyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate

C45H63FN2O4 — CID 53494386

About [(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperazine-1-carbonyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate

[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperazine-1-carbonyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate (PubChem CID 53494386) has the molecular formula C45H63FN2O4 and a molecular weight of 715.01 g/mol. Its IUPAC name is [(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperazine-1-carbonyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate.

Molecular Properties

• Compound Name: [(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperazine-1-carbonyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate
• PubChem CID: 53494386
• Molecular Formula: C45H63FN2O4
• Molecular Weight: 715.01 g/mol
• Exact Mass: 714.48
• IUPAC Name: [(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperazine-1-carbonyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate
• SMILES: CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)N5CCN(C(=O)/C=C/c6ccc(F)cc6)CC5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
• InChI: InChI=1S/C45H63FN2O4/c1-30(49)52-37-18-19-42(6)35(41(37,4)5)17-20-44(8)36(42)15-14-33-34-29-40(2,3)21-23-45(34,24-22-43(33,44)7)39(51)48-27-25-47(26-28-48)38(50)16-11-31-9-12-32(46)13-10-31/h9-14,16,34-37H,15,17-29H2,1-8H3/b16-11+/t34-,35-,36+,37-,42-,43+,44+,45-/m0/s1
• InChIKey: MWCSWWJGZMZDKU-CNHXGURASA-N
• XLogP: 9.24
• TPSA: 66.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.01
LogP ≤ 5	9.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperazine-1-carbonyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate?

The IUPAC name of [(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperazine-1-carbonyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate (CID 53494386) is [(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperazine-1-carbonyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate.

What is the SMILES notation for [(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperazine-1-carbonyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate?

The canonical SMILES for [(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperazine-1-carbonyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate is CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)N5CCN(C(=O)/C=C/c6ccc(F)cc6)CC5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C.

What is the InChIKey of [(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperazine-1-carbonyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate?

The InChIKey is MWCSWWJGZMZDKU-CNHXGURASA-N. The full InChI is InChI=1S/C45H63FN2O4/c1-30(49)52-37-18-19-42(6)35(41(37,4)5)17-20-44(8)36(42)15-14-33-34-29-40(2,3)21-23-45(34,24-22-43(33,44)7)39(51)48-27-25-47(26-28-48)38(50)16-11-31-9-12-32(46)13-10-31/h9-14,16,34-37H,15,17-29H2,1-8H3/b16-11+/t34-,35-,36+,37-,42-,43+,44+,45-/m0/s1.

What are the key properties of [(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperazine-1-carbonyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate?

[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperazine-1-carbonyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate has a molecular weight of 715.01 g/mol, XLogP of 9.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperazine-1-carbonyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate is sourced from PubChem (CID 53494386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).