methyl (3aR,5aR,5bR,11aR)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-9-(trifluoromethylsulfonyloxy)-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysene-3a-carboxylate

C32H45F3O6S — CID 126738110

About methyl (3aR,5aR,5bR,11aR)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-9-(trifluoromethylsulfonyloxy)-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysene-3a-carboxylate

methyl (3aR,5aR,5bR,11aR)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-9-(trifluoromethylsulfonyloxy)-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysene-3a-carboxylate (PubChem CID 126738110) has the molecular formula C32H45F3O6S and a molecular weight of 614.77 g/mol. Its IUPAC name is methyl (3aR,5aR,5bR,11aR)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-9-(trifluoromethylsulfonyloxy)-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysene-3a-carboxylate.

Molecular Properties

• Compound Name: methyl (3aR,5aR,5bR,11aR)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-9-(trifluoromethylsulfonyloxy)-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysene-3a-carboxylate
• PubChem CID: 126738110
• Molecular Formula: C32H45F3O6S
• Molecular Weight: 614.77 g/mol
• Exact Mass: 614.29
• IUPAC Name: methyl (3aR,5aR,5bR,11aR)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-9-(trifluoromethylsulfonyloxy)-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysene-3a-carboxylate
• SMILES: COC(=O)[C@@]12CC[C@]3(C)C(CCC4[C@@]5(C)CC=C(OS(=O)(=O)C(F)(F)F)C(C)(C)C5CC[C@]43C)C1=C(C(C)C)C(=O)C2
• InChI: InChI=1S/C32H45F3O6S/c1-18(2)24-20(36)17-31(26(37)40-8)16-15-29(6)19(25(24)31)9-10-22-28(5)13-12-23(41-42(38,39)32(33,34)35)27(3,4)21(28)11-14-30(22,29)7/h12,18-19,21-22H,9-11,13-17H2,1-8H3/t19?,21?,22?,28-,29+,30+,31+/m0/s1
• InChIKey: JGWURTPXEBDBIY-WYNITBDCSA-N
• XLogP: 7.50
• TPSA: 86.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.77
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 methyl (3aR,5aR,5bR,11aR)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-9-(trifluoromethylsulfonyloxy)-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysene-3a-carboxylate?

The IUPAC name of methyl (3aR,5aR,5bR,11aR)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-9-(trifluoromethylsulfonyloxy)-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysene-3a-carboxylate (CID 126738110) is methyl (3aR,5aR,5bR,11aR)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-9-(trifluoromethylsulfonyloxy)-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysene-3a-carboxylate.

What is the SMILES notation for methyl (3aR,5aR,5bR,11aR)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-9-(trifluoromethylsulfonyloxy)-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysene-3a-carboxylate?

The canonical SMILES for methyl (3aR,5aR,5bR,11aR)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-9-(trifluoromethylsulfonyloxy)-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysene-3a-carboxylate is COC(=O)[C@@]12CC[C@]3(C)C(CCC4[C@@]5(C)CC=C(OS(=O)(=O)C(F)(F)F)C(C)(C)C5CC[C@]43C)C1=C(C(C)C)C(=O)C2.

What is the InChIKey of methyl (3aR,5aR,5bR,11aR)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-9-(trifluoromethylsulfonyloxy)-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysene-3a-carboxylate?

The InChIKey is JGWURTPXEBDBIY-WYNITBDCSA-N. The full InChI is InChI=1S/C32H45F3O6S/c1-18(2)24-20(36)17-31(26(37)40-8)16-15-29(6)19(25(24)31)9-10-22-28(5)13-12-23(41-42(38,39)32(33,34)35)27(3,4)21(28)11-14-30(22,29)7/h12,18-19,21-22H,9-11,13-17H2,1-8H3/t19?,21?,22?,28-,29+,30+,31+/m0/s1.

What are the key properties of methyl (3aR,5aR,5bR,11aR)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-9-(trifluoromethylsulfonyloxy)-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysene-3a-carboxylate?

methyl (3aR,5aR,5bR,11aR)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-9-(trifluoromethylsulfonyloxy)-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysene-3a-carboxylate has a molecular weight of 614.77 g/mol, XLogP of 7.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3aR,5aR,5bR,11aR)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-9-(trifluoromethylsulfonyloxy)-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysene-3a-carboxylate is sourced from PubChem (CID 126738110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).