(1R,3aS,5aS,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a,13a-hexamethyl-1-prop-1-en-2-yl-9-(trifluoromethylsulfonyloxy)-2,3,4,5,6,7,7a,11,11b,12,13,13b-dodecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid

C32H47F3O5S — CID 162620394

About (1R,3aS,5aS,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a,13a-hexamethyl-1-prop-1-en-2-yl-9-(trifluoromethylsulfonyloxy)-2,3,4,5,6,7,7a,11,11b,12,13,13b-dodecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid

(1R,3aS,5aS,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a,13a-hexamethyl-1-prop-1-en-2-yl-9-(trifluoromethylsulfonyloxy)-2,3,4,5,6,7,7a,11,11b,12,13,13b-dodecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid (PubChem CID 162620394) has the molecular formula C32H47F3O5S and a molecular weight of 600.78 g/mol. Its IUPAC name is (1R,3aS,5aS,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a,13a-hexamethyl-1-prop-1-en-2-yl-9-(trifluoromethylsulfonyloxy)-2,3,4,5,6,7,7a,11,11b,12,13,13b-dodecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid.

Molecular Properties

• Compound Name: (1R,3aS,5aS,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a,13a-hexamethyl-1-prop-1-en-2-yl-9-(trifluoromethylsulfonyloxy)-2,3,4,5,6,7,7a,11,11b,12,13,13b-dodecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid
• PubChem CID: 162620394
• Molecular Formula: C32H47F3O5S
• Molecular Weight: 600.78 g/mol
• Exact Mass: 600.31
• IUPAC Name: (1R,3aS,5aS,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a,13a-hexamethyl-1-prop-1-en-2-yl-9-(trifluoromethylsulfonyloxy)-2,3,4,5,6,7,7a,11,11b,12,13,13b-dodecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid
• SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@@]3(C)[C@]4(C)CC[C@H]5C(C)(C)C(OS(=O)(=O)C(F)(F)F)=CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12
• InChI: InChI=1S/C32H47F3O5S/c1-19(2)20-9-16-31(25(36)37)18-17-30(8)28(6)14-10-21-26(3,4)23(40-41(38,39)32(33,34)35)12-13-27(21,5)22(28)11-15-29(30,7)24(20)31/h12,20-22,24H,1,9-11,13-18H2,2-8H3,(H,36,37)/t20-,21-,22+,24+,27-,28+,29+,30-,31-/m0/s1
• InChIKey: NGDWJROQROFAFM-FLACHMSOSA-N
• XLogP: 8.48
• TPSA: 80.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.78
LogP ≤ 5	8.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,3aS,5aS,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a,13a-hexamethyl-1-prop-1-en-2-yl-9-(trifluoromethylsulfonyloxy)-2,3,4,5,6,7,7a,11,11b,12,13,13b-dodecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid?

The IUPAC name of (1R,3aS,5aS,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a,13a-hexamethyl-1-prop-1-en-2-yl-9-(trifluoromethylsulfonyloxy)-2,3,4,5,6,7,7a,11,11b,12,13,13b-dodecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid (CID 162620394) is (1R,3aS,5aS,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a,13a-hexamethyl-1-prop-1-en-2-yl-9-(trifluoromethylsulfonyloxy)-2,3,4,5,6,7,7a,11,11b,12,13,13b-dodecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid.

What is the SMILES notation for (1R,3aS,5aS,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a,13a-hexamethyl-1-prop-1-en-2-yl-9-(trifluoromethylsulfonyloxy)-2,3,4,5,6,7,7a,11,11b,12,13,13b-dodecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid?

The canonical SMILES for (1R,3aS,5aS,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a,13a-hexamethyl-1-prop-1-en-2-yl-9-(trifluoromethylsulfonyloxy)-2,3,4,5,6,7,7a,11,11b,12,13,13b-dodecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid is C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@@]3(C)[C@]4(C)CC[C@H]5C(C)(C)C(OS(=O)(=O)C(F)(F)F)=CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12.

What is the InChIKey of (1R,3aS,5aS,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a,13a-hexamethyl-1-prop-1-en-2-yl-9-(trifluoromethylsulfonyloxy)-2,3,4,5,6,7,7a,11,11b,12,13,13b-dodecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid?

The InChIKey is NGDWJROQROFAFM-FLACHMSOSA-N. The full InChI is InChI=1S/C32H47F3O5S/c1-19(2)20-9-16-31(25(36)37)18-17-30(8)28(6)14-10-21-26(3,4)23(40-41(38,39)32(33,34)35)12-13-27(21,5)22(28)11-15-29(30,7)24(20)31/h12,20-22,24H,1,9-11,13-18H2,2-8H3,(H,36,37)/t20-,21-,22+,24+,27-,28+,29+,30-,31-/m0/s1.

What are the key properties of (1R,3aS,5aS,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a,13a-hexamethyl-1-prop-1-en-2-yl-9-(trifluoromethylsulfonyloxy)-2,3,4,5,6,7,7a,11,11b,12,13,13b-dodecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid?

(1R,3aS,5aS,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a,13a-hexamethyl-1-prop-1-en-2-yl-9-(trifluoromethylsulfonyloxy)-2,3,4,5,6,7,7a,11,11b,12,13,13b-dodecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid has a molecular weight of 600.78 g/mol, XLogP of 8.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3aS,5aS,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a,13a-hexamethyl-1-prop-1-en-2-yl-9-(trifluoromethylsulfonyloxy)-2,3,4,5,6,7,7a,11,11b,12,13,13b-dodecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid is sourced from PubChem (CID 162620394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).