ethane;ethyl-methyl-propyloxidanium;methyl 4-[(3aR,5bS,11aR,13aS)-1-[(2R)-butan-2-yl]-3a,5b,8,8,11a-pentamethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]-2-fluorobenzoate

C48H82FO3+ — CID 144681924

About ethane;ethyl-methyl-propyloxidanium;methyl 4-[(3aR,5bS,11aR,13aS)-1-[(2R)-butan-2-yl]-3a,5b,8,8,11a-pentamethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]-2-fluorobenzoate

ethane;ethyl-methyl-propyloxidanium;methyl 4-[(3aR,5bS,11aR,13aS)-1-[(2R)-butan-2-yl]-3a,5b,8,8,11a-pentamethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]-2-fluorobenzoate (PubChem CID 144681924) has the molecular formula C48H82FO3+ and a molecular weight of 726.18 g/mol. Its IUPAC name is ethane;ethyl-methyl-propyloxidanium;methyl 4-[(3aR,5bS,11aR,13aS)-1-[(2R)-butan-2-yl]-3a,5b,8,8,11a-pentamethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]-2-fluorobenzoate.

Molecular Properties

• Compound Name: ethane;ethyl-methyl-propyloxidanium;methyl 4-[(3aR,5bS,11aR,13aS)-1-[(2R)-butan-2-yl]-3a,5b,8,8,11a-pentamethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]-2-fluorobenzoate
• PubChem CID: 144681924
• Molecular Formula: C48H82FO3+
• Molecular Weight: 726.18 g/mol
• Exact Mass: 725.62
• IUPAC Name: ethane;ethyl-methyl-propyloxidanium;methyl 4-[(3aR,5bS,11aR,13aS)-1-[(2R)-butan-2-yl]-3a,5b,8,8,11a-pentamethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]-2-fluorobenzoate
• SMILES: CC.CC.CCC[O+](C)CC.CC[C@@H](C)C1CC[C@]2(C)CCC3[C@H](CCC4[C@@]3(C)CCC3C(C)(C)C(c5ccc(C(=O)OC)c(F)c5)=CC[C@@]34C)C12
• InChI: InChI=1S/C38H55FO2.C6H15O.2C2H6/c1-9-23(2)25-14-18-36(5)19-15-29-26(33(25)36)12-13-32-37(29,6)21-17-31-35(3,4)28(16-20-38(31,32)7)24-10-11-27(30(39)22-24)34(40)41-8;1-4-6-7(3)5-2;2*1-2/h10-11,16,22-23,25-26,29,31-33H,9,12-15,17-21H2,1-8H3;4-6H2,1-3H3;2*1-2H3/q;+1;;/t23-,25?,26+,29?,31?,32?,33?,36-,37+,38+;;;/m1.../s1
• InChIKey: OIQFVMHQFHSNFF-IRDPORBLSA-N
• XLogP: 14.01
• TPSA: 29.00 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.18
LogP ≤ 5	14.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl-methyl-propyloxidanium;methyl 4-[(3aR,5bS,11aR,13aS)-1-[(2R)-butan-2-yl]-3a,5b,8,8,11a-pentamethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]-2-fluorobenzoate?

The IUPAC name of ethane;ethyl-methyl-propyloxidanium;methyl 4-[(3aR,5bS,11aR,13aS)-1-[(2R)-butan-2-yl]-3a,5b,8,8,11a-pentamethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]-2-fluorobenzoate (CID 144681924) is ethane;ethyl-methyl-propyloxidanium;methyl 4-[(3aR,5bS,11aR,13aS)-1-[(2R)-butan-2-yl]-3a,5b,8,8,11a-pentamethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]-2-fluorobenzoate.

What is the SMILES notation for ethane;ethyl-methyl-propyloxidanium;methyl 4-[(3aR,5bS,11aR,13aS)-1-[(2R)-butan-2-yl]-3a,5b,8,8,11a-pentamethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]-2-fluorobenzoate?

The canonical SMILES for ethane;ethyl-methyl-propyloxidanium;methyl 4-[(3aR,5bS,11aR,13aS)-1-[(2R)-butan-2-yl]-3a,5b,8,8,11a-pentamethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]-2-fluorobenzoate is CC.CC.CCC[O+](C)CC.CC[C@@H](C)C1CC[C@]2(C)CCC3[C@H](CCC4[C@@]3(C)CCC3C(C)(C)C(c5ccc(C(=O)OC)c(F)c5)=CC[C@@]34C)C12.

What is the InChIKey of ethane;ethyl-methyl-propyloxidanium;methyl 4-[(3aR,5bS,11aR,13aS)-1-[(2R)-butan-2-yl]-3a,5b,8,8,11a-pentamethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]-2-fluorobenzoate?

The InChIKey is OIQFVMHQFHSNFF-IRDPORBLSA-N. The full InChI is InChI=1S/C38H55FO2.C6H15O.2C2H6/c1-9-23(2)25-14-18-36(5)19-15-29-26(33(25)36)12-13-32-37(29,6)21-17-31-35(3,4)28(16-20-38(31,32)7)24-10-11-27(30(39)22-24)34(40)41-8;1-4-6-7(3)5-2;2*1-2/h10-11,16,22-23,25-26,29,31-33H,9,12-15,17-21H2,1-8H3;4-6H2,1-3H3;2*1-2H3/q;+1;;/t23-,25?,26+,29?,31?,32?,33?,36-,37+,38+;;;/m1.../s1.

What are the key properties of ethane;ethyl-methyl-propyloxidanium;methyl 4-[(3aR,5bS,11aR,13aS)-1-[(2R)-butan-2-yl]-3a,5b,8,8,11a-pentamethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]-2-fluorobenzoate?

ethane;ethyl-methyl-propyloxidanium;methyl 4-[(3aR,5bS,11aR,13aS)-1-[(2R)-butan-2-yl]-3a,5b,8,8,11a-pentamethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]-2-fluorobenzoate has a molecular weight of 726.18 g/mol, XLogP of 14.01, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;ethyl-methyl-propyloxidanium;methyl 4-[(3aR,5bS,11aR,13aS)-1-[(2R)-butan-2-yl]-3a,5b,8,8,11a-pentamethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]-2-fluorobenzoate is sourced from PubChem (CID 144681924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).