(3R,5R,8R,9R,10S,13S,14S,17S)-17-[(1S)-1-anilino-2,2,2-trifluoroethyl]-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

C27H38F3NO — CID 146660107

IUPAC(3R,5R,8R,9R,10S,13S,14S,17S)-17-[(1S)-1-anilino-2,2,2-trifluoroethyl]-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESC[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](Nc4ccccc4)C(F)(F)F)CC[C@@H]32)C1
InChIInChI=1S/C27H38F3NO/c1-25(32)14-12-19-17(16-25)8-9-21-20(19)13-15-26(2)22(21)10-11-23(26)24(27(28,29)30)31-18-6-4-3-5-7-18/h3-7,17,19-24,31-32H,8-16H2,1-2H3/t17-,19+,20-,21-,22+,23-,24+,25-,26+/m1/s1
InChIKeyWRRIRWPHDNFXLZ-WZTUMFHQSA-N
MW449.60 g/mol
LogP7.05
Rot. Bonds3

About (3R,5R,8R,9R,10S,13S,14S,17S)-17-[(1S)-1-anilino-2,2,2-trifluoroethyl]-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

(3R,5R,8R,9R,10S,13S,14S,17S)-17-[(1S)-1-anilino-2,2,2-trifluoroethyl]-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 146660107) has the molecular formula C27H38F3NO and a molecular weight of 449.60 g/mol. Its IUPAC name is (3R,5R,8R,9R,10S,13S,14S,17S)-17-[(1S)-1-anilino-2,2,2-trifluoroethyl]-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3R,5R,8R,9R,10S,13S,14S,17S)-17-[(1S)-1-anilino-2,2,2-trifluoroethyl]-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID146660107
Molecular FormulaC27H38F3NO
Molecular Weight449.60 g/mol
Exact Mass449.29
IUPAC Name(3R,5R,8R,9R,10S,13S,14S,17S)-17-[(1S)-1-anilino-2,2,2-trifluoroethyl]-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESC[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](Nc4ccccc4)C(F)(F)F)CC[C@@H]32)C1
InChIInChI=1S/C27H38F3NO/c1-25(32)14-12-19-17(16-25)8-9-21-20(19)13-15-26(2)22(21)10-11-23(26)24(27(28,29)30)31-18-6-4-3-5-7-18/h3-7,17,19-24,31-32H,8-16H2,1-2H3/t17-,19+,20-,21-,22+,23-,24+,25-,26+/m1/s1
InChIKeyWRRIRWPHDNFXLZ-WZTUMFHQSA-N
XLogP7.05
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.60
LogP ≤ 57.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (3R,5R,8R,9R,10S,13S,14S,17S)-17-[(1S)-1-anilino-2,2,2-trifluoroethyl]-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,5R,8R,9R,10S,13S,14S,17S)-17-[(1S)-1-anilino-2,2,2-trifluoroethyl]-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3R,5R,8R,9R,10S,13S,14S,17S)-17-[(1S)-1-anilino-2,2,2-trifluoroethyl]-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 146660107) is (3R,5R,8R,9R,10S,13S,14S,17S)-17-[(1S)-1-anilino-2,2,2-trifluoroethyl]-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3R,5R,8R,9R,10S,13S,14S,17S)-17-[(1S)-1-anilino-2,2,2-trifluoroethyl]-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3R,5R,8R,9R,10S,13S,14S,17S)-17-[(1S)-1-anilino-2,2,2-trifluoroethyl]-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](Nc4ccccc4)C(F)(F)F)CC[C@@H]32)C1.
What is the InChIKey of (3R,5R,8R,9R,10S,13S,14S,17S)-17-[(1S)-1-anilino-2,2,2-trifluoroethyl]-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is WRRIRWPHDNFXLZ-WZTUMFHQSA-N. The full InChI is InChI=1S/C27H38F3NO/c1-25(32)14-12-19-17(16-25)8-9-21-20(19)13-15-26(2)22(21)10-11-23(26)24(27(28,29)30)31-18-6-4-3-5-7-18/h3-7,17,19-24,31-32H,8-16H2,1-2H3/t17-,19+,20-,21-,22+,23-,24+,25-,26+/m1/s1.
What are the key properties of (3R,5R,8R,9R,10S,13S,14S,17S)-17-[(1S)-1-anilino-2,2,2-trifluoroethyl]-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
(3R,5R,8R,9R,10S,13S,14S,17S)-17-[(1S)-1-anilino-2,2,2-trifluoroethyl]-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 449.60 g/mol, XLogP of 7.05, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,8R,9R,10S,13S,14S,17S)-17-[(1S)-1-anilino-2,2,2-trifluoroethyl]-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 146660107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).