2,2,2-trifluoroethyl (4R,6aR,6aR,6bR,8aR,12aR,14R)-11-cyano-14-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,3,4,4a,5,6,6a,7,8,8a,13,14,14a,14b-tetradecahydropicene-4-carboxylate

C33H46F3NO4 — CID 46183248

IUPAC2,2,2-trifluoroethyl (4R,6aR,6aR,6bR,8aR,12aR,14R)-11-cyano-14-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,3,4,4a,5,6,6a,7,8,8a,13,14,14a,14b-tetradecahydropicene-4-carboxylate
SMILESCC1(C)CC2C(CC[C@]3(C)C2C(O)C[C@@H]2[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@]23C)[C@H](C(=O)OCC(F)(F)F)C1
InChIInChI=1S/C33H46F3NO4/c1-28(2)14-20-19(21(15-28)27(40)41-17-33(34,35)36)8-10-32(7)25(20)22(38)12-24-30(5)13-18(16-37)26(39)29(3,4)23(30)9-11-31(24,32)6/h13,19-25,38H,8-12,14-15,17H2,1-7H3/t19?,20?,21-,22?,23+,24-,25?,30+,31-,32-/m1/s1
InChIKeySYONBYWZCCYOFO-UWWVCULRSA-N
MW577.73 g/mol
LogP7.04
Rot. Bonds2

About 2,2,2-trifluoroethyl (4R,6aR,6aR,6bR,8aR,12aR,14R)-11-cyano-14-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,3,4,4a,5,6,6a,7,8,8a,13,14,14a,14b-tetradecahydropicene-4-carboxylate

2,2,2-trifluoroethyl (4R,6aR,6aR,6bR,8aR,12aR,14R)-11-cyano-14-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,3,4,4a,5,6,6a,7,8,8a,13,14,14a,14b-tetradecahydropicene-4-carboxylate (PubChem CID 46183248) has the molecular formula C33H46F3NO4 and a molecular weight of 577.73 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl (4R,6aR,6aR,6bR,8aR,12aR,14R)-11-cyano-14-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,3,4,4a,5,6,6a,7,8,8a,13,14,14a,14b-tetradecahydropicene-4-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl (4R,6aR,6aR,6bR,8aR,12aR,14R)-11-cyano-14-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,3,4,4a,5,6,6a,7,8,8a,13,14,14a,14b-tetradecahydropicene-4-carboxylate
PubChem CID46183248
Molecular FormulaC33H46F3NO4
Molecular Weight577.73 g/mol
Exact Mass577.34
IUPAC Name2,2,2-trifluoroethyl (4R,6aR,6aR,6bR,8aR,12aR,14R)-11-cyano-14-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,3,4,4a,5,6,6a,7,8,8a,13,14,14a,14b-tetradecahydropicene-4-carboxylate
SMILESCC1(C)CC2C(CC[C@]3(C)C2C(O)C[C@@H]2[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@]23C)[C@H](C(=O)OCC(F)(F)F)C1
InChIInChI=1S/C33H46F3NO4/c1-28(2)14-20-19(21(15-28)27(40)41-17-33(34,35)36)8-10-32(7)25(20)22(38)12-24-30(5)13-18(16-37)26(39)29(3,4)23(30)9-11-31(24,32)6/h13,19-25,38H,8-12,14-15,17H2,1-7H3/t19?,20?,21-,22?,23+,24-,25?,30+,31-,32-/m1/s1
InChIKeySYONBYWZCCYOFO-UWWVCULRSA-N
XLogP7.04
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.73
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2,2,2-trifluoroethyl (4R,6aR,6aR,6bR,8aR,12aR,14R)-11-cyano-14-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,3,4,4a,5,6,6a,7,8,8a,13,14,14a,14b-tetradecahydropicene-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl (4R,6aR,6aR,6bR,8aR,12aR,14R)-11-cyano-14-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,3,4,4a,5,6,6a,7,8,8a,13,14,14a,14b-tetradecahydropicene-4-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl (4R,6aR,6aR,6bR,8aR,12aR,14R)-11-cyano-14-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,3,4,4a,5,6,6a,7,8,8a,13,14,14a,14b-tetradecahydropicene-4-carboxylate (CID 46183248) is 2,2,2-trifluoroethyl (4R,6aR,6aR,6bR,8aR,12aR,14R)-11-cyano-14-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,3,4,4a,5,6,6a,7,8,8a,13,14,14a,14b-tetradecahydropicene-4-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl (4R,6aR,6aR,6bR,8aR,12aR,14R)-11-cyano-14-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,3,4,4a,5,6,6a,7,8,8a,13,14,14a,14b-tetradecahydropicene-4-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl (4R,6aR,6aR,6bR,8aR,12aR,14R)-11-cyano-14-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,3,4,4a,5,6,6a,7,8,8a,13,14,14a,14b-tetradecahydropicene-4-carboxylate is CC1(C)CC2C(CC[C@]3(C)C2C(O)C[C@@H]2[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@]23C)[C@H](C(=O)OCC(F)(F)F)C1.
What is the InChIKey of 2,2,2-trifluoroethyl (4R,6aR,6aR,6bR,8aR,12aR,14R)-11-cyano-14-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,3,4,4a,5,6,6a,7,8,8a,13,14,14a,14b-tetradecahydropicene-4-carboxylate?
The InChIKey is SYONBYWZCCYOFO-UWWVCULRSA-N. The full InChI is InChI=1S/C33H46F3NO4/c1-28(2)14-20-19(21(15-28)27(40)41-17-33(34,35)36)8-10-32(7)25(20)22(38)12-24-30(5)13-18(16-37)26(39)29(3,4)23(30)9-11-31(24,32)6/h13,19-25,38H,8-12,14-15,17H2,1-7H3/t19?,20?,21-,22?,23+,24-,25?,30+,31-,32-/m1/s1.
What are the key properties of 2,2,2-trifluoroethyl (4R,6aR,6aR,6bR,8aR,12aR,14R)-11-cyano-14-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,3,4,4a,5,6,6a,7,8,8a,13,14,14a,14b-tetradecahydropicene-4-carboxylate?
2,2,2-trifluoroethyl (4R,6aR,6aR,6bR,8aR,12aR,14R)-11-cyano-14-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,3,4,4a,5,6,6a,7,8,8a,13,14,14a,14b-tetradecahydropicene-4-carboxylate has a molecular weight of 577.73 g/mol, XLogP of 7.04, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl (4R,6aR,6aR,6bR,8aR,12aR,14R)-11-cyano-14-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,3,4,4a,5,6,6a,7,8,8a,13,14,14a,14b-tetradecahydropicene-4-carboxylate is sourced from PubChem (CID 46183248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).