(3a-amino-1-tert-butyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl) trifluoromethanesulfonate

C31H50F3NO3S — CID 123519575

About (3a-amino-1-tert-butyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl) trifluoromethanesulfonate

(3a-amino-1-tert-butyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl) trifluoromethanesulfonate (PubChem CID 123519575) has the molecular formula C31H50F3NO3S and a molecular weight of 573.81 g/mol. Its IUPAC name is (3a-amino-1-tert-butyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl) trifluoromethanesulfonate.

Molecular Properties

• Compound Name: (3a-amino-1-tert-butyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl) trifluoromethanesulfonate
• PubChem CID: 123519575
• Molecular Formula: C31H50F3NO3S
• Molecular Weight: 573.81 g/mol
• Exact Mass: 573.35
• IUPAC Name: (3a-amino-1-tert-butyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl) trifluoromethanesulfonate
• SMILES: CC(C)(C)C1CCC2(N)CCC3(C)C(CCC4C5(C)CC=C(OS(=O)(=O)C(F)(F)F)C(C)(C)C5CCC43C)C12
• InChI: InChI=1S/C31H50F3NO3S/c1-25(2,3)19-11-16-30(35)18-17-28(7)20(24(19)30)9-10-22-27(6)14-13-23(38-39(36,37)31(32,33)34)26(4,5)21(27)12-15-29(22,28)8/h13,19-22,24H,9-12,14-18,35H2,1-8H3
• InChIKey: HAZGAMUWEVMPRQ-UHFFFAOYSA-N
• XLogP: 8.19
• TPSA: 69.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.81
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3a-amino-1-tert-butyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl) trifluoromethanesulfonate?

The IUPAC name of (3a-amino-1-tert-butyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl) trifluoromethanesulfonate (CID 123519575) is (3a-amino-1-tert-butyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl) trifluoromethanesulfonate.

What is the SMILES notation for (3a-amino-1-tert-butyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl) trifluoromethanesulfonate?

The canonical SMILES for (3a-amino-1-tert-butyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl) trifluoromethanesulfonate is CC(C)(C)C1CCC2(N)CCC3(C)C(CCC4C5(C)CC=C(OS(=O)(=O)C(F)(F)F)C(C)(C)C5CCC43C)C12.

What is the InChIKey of (3a-amino-1-tert-butyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl) trifluoromethanesulfonate?

The InChIKey is HAZGAMUWEVMPRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H50F3NO3S/c1-25(2,3)19-11-16-30(35)18-17-28(7)20(24(19)30)9-10-22-27(6)14-13-23(38-39(36,37)31(32,33)34)26(4,5)21(27)12-15-29(22,28)8/h13,19-22,24H,9-12,14-18,35H2,1-8H3.

What are the key properties of (3a-amino-1-tert-butyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl) trifluoromethanesulfonate?

(3a-amino-1-tert-butyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl) trifluoromethanesulfonate has a molecular weight of 573.81 g/mol, XLogP of 8.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3a-amino-1-tert-butyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl) trifluoromethanesulfonate is sourced from PubChem (CID 123519575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).