4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[4-(2-hydroxyethyl)piperazin-4-ium-1-carbonyl]-5a,5b,8,8,11a-pentamethyl-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]benzoic acid;2,2,2-trifluoroacetate

C45H63F3N2O6 — CID 71593499

About 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[4-(2-hydroxyethyl)piperazin-4-ium-1-carbonyl]-5a,5b,8,8,11a-pentamethyl-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]benzoic acid;2,2,2-trifluoroacetate

4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[4-(2-hydroxyethyl)piperazin-4-ium-1-carbonyl]-5a,5b,8,8,11a-pentamethyl-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]benzoic acid;2,2,2-trifluoroacetate (PubChem CID 71593499) has the molecular formula C45H63F3N2O6 and a molecular weight of 785.00 g/mol. Its IUPAC name is 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[4-(2-hydroxyethyl)piperazin-4-ium-1-carbonyl]-5a,5b,8,8,11a-pentamethyl-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]benzoic acid;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[4-(2-hydroxyethyl)piperazin-4-ium-1-carbonyl]-5a,5b,8,8,11a-pentamethyl-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]benzoic acid;2,2,2-trifluoroacetate
• PubChem CID: 71593499
• Molecular Formula: C45H63F3N2O6
• Molecular Weight: 785.00 g/mol
• Exact Mass: 784.46
• IUPAC Name: 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[4-(2-hydroxyethyl)piperazin-4-ium-1-carbonyl]-5a,5b,8,8,11a-pentamethyl-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]benzoic acid;2,2,2-trifluoroacetate
• SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)N3CC[NH+](CCO)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C43H62N2O4.C2HF3O2/c1-28(2)31-14-19-43(38(49)45-24-22-44(23-25-45)26-27-46)21-20-41(6)33(36(31)43)12-13-35-40(5)17-15-32(29-8-10-30(11-9-29)37(47)48)39(3,4)34(40)16-18-42(35,41)7;3-2(4,5)1(6)7/h8-11,15,31,33-36,46H,1,12-14,16-27H2,2-7H3,(H,47,48);(H,6,7)/t31-,33+,34-,35+,36+,40-,41+,42+,43-;/m0./s1
• InChIKey: TWXGDPYBBCLOQY-QINOMJHHSA-N
• XLogP: 6.05
• TPSA: 122.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.00
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[4-(2-hydroxyethyl)piperazin-4-ium-1-carbonyl]-5a,5b,8,8,11a-pentamethyl-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]benzoic acid;2,2,2-trifluoroacetate?

The IUPAC name of 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[4-(2-hydroxyethyl)piperazin-4-ium-1-carbonyl]-5a,5b,8,8,11a-pentamethyl-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]benzoic acid;2,2,2-trifluoroacetate (CID 71593499) is 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[4-(2-hydroxyethyl)piperazin-4-ium-1-carbonyl]-5a,5b,8,8,11a-pentamethyl-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]benzoic acid;2,2,2-trifluoroacetate.

What is the SMILES notation for 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[4-(2-hydroxyethyl)piperazin-4-ium-1-carbonyl]-5a,5b,8,8,11a-pentamethyl-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]benzoic acid;2,2,2-trifluoroacetate?

The canonical SMILES for 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[4-(2-hydroxyethyl)piperazin-4-ium-1-carbonyl]-5a,5b,8,8,11a-pentamethyl-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]benzoic acid;2,2,2-trifluoroacetate is C=C(C)[C@@H]1CC[C@]2(C(=O)N3CC[NH+](CCO)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.O=C([O-])C(F)(F)F.

What is the InChIKey of 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[4-(2-hydroxyethyl)piperazin-4-ium-1-carbonyl]-5a,5b,8,8,11a-pentamethyl-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]benzoic acid;2,2,2-trifluoroacetate?

The InChIKey is TWXGDPYBBCLOQY-QINOMJHHSA-N. The full InChI is InChI=1S/C43H62N2O4.C2HF3O2/c1-28(2)31-14-19-43(38(49)45-24-22-44(23-25-45)26-27-46)21-20-41(6)33(36(31)43)12-13-35-40(5)17-15-32(29-8-10-30(11-9-29)37(47)48)39(3,4)34(40)16-18-42(35,41)7;3-2(4,5)1(6)7/h8-11,15,31,33-36,46H,1,12-14,16-27H2,2-7H3,(H,47,48);(H,6,7)/t31-,33+,34-,35+,36+,40-,41+,42+,43-;/m0./s1.

What are the key properties of 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[4-(2-hydroxyethyl)piperazin-4-ium-1-carbonyl]-5a,5b,8,8,11a-pentamethyl-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]benzoic acid;2,2,2-trifluoroacetate?

4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[4-(2-hydroxyethyl)piperazin-4-ium-1-carbonyl]-5a,5b,8,8,11a-pentamethyl-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]benzoic acid;2,2,2-trifluoroacetate has a molecular weight of 785.00 g/mol, XLogP of 6.05, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[4-(2-hydroxyethyl)piperazin-4-ium-1-carbonyl]-5a,5b,8,8,11a-pentamethyl-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]benzoic acid;2,2,2-trifluoroacetate is sourced from PubChem (CID 71593499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).