CID 171642992

C20H27F3IO2- — CID 171642992

IUPAC—
SMILESC[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@](O)(C(F)(F)F)CC[C@@H]43)[C@@H]1[C@H]1[I-]C[C@H]1C2=O
InChIInChI=1S/C20H27F3IO2/c1-18-6-4-12-11-5-7-19(26,20(21,22)23)8-10(11)2-3-13(12)15(18)16-14(9-24-16)17(18)25/h10-16,26H,2-9H2,1H3/q-1/t10-,11+,12-,13-,14-,15-,16+,18+,19-/m1/s1
InChIKeyRSYKPUDRQWSLIY-UZWVLLOHSA-N
MW483.33 g/mol
LogP0.81
Rot. Bonds

About CID 171642992

CID 171642992 (PubChem CID 171642992) has the molecular formula C20H27F3IO2- and a molecular weight of 483.33 g/mol.

Molecular Properties

Compound NameCID 171642992
PubChem CID171642992
Molecular FormulaC20H27F3IO2-
Molecular Weight483.33 g/mol
Exact Mass483.10
IUPAC Name—
SMILESC[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@](O)(C(F)(F)F)CC[C@@H]43)[C@@H]1[C@H]1[I-]C[C@H]1C2=O
InChIInChI=1S/C20H27F3IO2/c1-18-6-4-12-11-5-7-19(26,20(21,22)23)8-10(11)2-3-13(12)15(18)16-14(9-24-16)17(18)25/h10-16,26H,2-9H2,1H3/q-1/t10-,11+,12-,13-,14-,15-,16+,18+,19-/m1/s1
InChIKeyRSYKPUDRQWSLIY-UZWVLLOHSA-N
XLogP0.81
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.33
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(3R,5R,8R,9R,10S,13R,14S,15S,17R)-3-hydroxy-13,15-dimethyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanal
CID 171642882
(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 134175699
(2S)-2-[(3R,5R,8R,9R,10S,13S,14S,17R)-3-hydroxy-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanal
CID 171643162
disodium;[2-[(5R,10S,13S,17S)-3-hydroxy-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] phosphate
CID 70086319
1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-phosphanyloxyethanone
CID 118447376
(5R,8R,9R,10S,13S,14S,17S)-17-(1-hydroxybutyl)-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 155415630
(3R,5R,8R,9R,10S,13S,14S,17R)-17-[(2S,3R)-4-fluoro-3-hydroxybutan-2-yl]-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 178182832
(4R,4aS,4bR,6aS,8R,10aS,10bR,12aS)-8-hydroxy-4,8,12a-trimethyl-3,4,4a,4b,5,6,6a,7,9,10,10a,10b,11,12-tetradecahydro-2H-chrysen-1-one
CID 166042184
1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(1H-imidazol-5-yl)ethanone
CID 118965658
(3R,5R,8R,9R,10S,13S,14S,16R)-3-hydroxy-3,13,16-trimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 153418724
1-[(3R,5R,9R,14S,17S)-3-hydroxy-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(1,2,4-triazol-1-yl)ethanone
CID 163895965
(3R,5R,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 174290742

Frequently Asked Questions

What is the IUPAC name of CID 171642992?
The IUPAC name of CID 171642992 (CID 171642992) is not available.
What is the SMILES notation for CID 171642992?
The canonical SMILES for CID 171642992 is C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@](O)(C(F)(F)F)CC[C@@H]43)[C@@H]1[C@H]1[I-]C[C@H]1C2=O.
What is the InChIKey of CID 171642992?
The InChIKey is RSYKPUDRQWSLIY-UZWVLLOHSA-N. The full InChI is InChI=1S/C20H27F3IO2/c1-18-6-4-12-11-5-7-19(26,20(21,22)23)8-10(11)2-3-13(12)15(18)16-14(9-24-16)17(18)25/h10-16,26H,2-9H2,1H3/q-1/t10-,11+,12-,13-,14-,15-,16+,18+,19-/m1/s1.
What are the key properties of CID 171642992?
CID 171642992 has a molecular weight of 483.33 g/mol, XLogP of 0.81, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171642992 is sourced from PubChem (CID 171642992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).