2-fluoroethyl (16R)-3,17-dihydroxy-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-16-carboxylate

C20H25FO4 — CID 10247156

IUPAC2-fluoroethyl (16R)-3,17-dihydroxy-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-16-carboxylate
SMILESO=C(OCCF)[C@@H]1CC2C3CCc4cc(O)ccc4C3CCC2C1O
InChIInChI=1S/C20H25FO4/c21-7-8-25-20(24)18-10-17-15-3-1-11-9-12(22)2-4-13(11)14(15)5-6-16(17)19(18)23/h2,4,9,14-19,22-23H,1,3,5-8,10H2/t14?,15?,16?,17?,18-,19?/m1/s1
InChIKeyZGVCYTOEAHGRLG-OIAUPDTQSA-N
MW348.41 g/mol
LogP2.96
Rot. Bonds3

About 2-fluoroethyl (16R)-3,17-dihydroxy-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-16-carboxylate

2-fluoroethyl (16R)-3,17-dihydroxy-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-16-carboxylate (PubChem CID 10247156) has the molecular formula C20H25FO4 and a molecular weight of 348.41 g/mol. Its IUPAC name is 2-fluoroethyl (16R)-3,17-dihydroxy-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-16-carboxylate.

Molecular Properties

Compound Name2-fluoroethyl (16R)-3,17-dihydroxy-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-16-carboxylate
PubChem CID10247156
Molecular FormulaC20H25FO4
Molecular Weight348.41 g/mol
Exact Mass348.17
IUPAC Name2-fluoroethyl (16R)-3,17-dihydroxy-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-16-carboxylate
SMILESO=C(OCCF)[C@@H]1CC2C3CCc4cc(O)ccc4C3CCC2C1O
InChIInChI=1S/C20H25FO4/c21-7-8-25-20(24)18-10-17-15-3-1-11-9-12(22)2-4-13(11)14(15)5-6-16(17)19(18)23/h2,4,9,14-19,22-23H,1,3,5-8,10H2/t14?,15?,16?,17?,18-,19?/m1/s1
InChIKeyZGVCYTOEAHGRLG-OIAUPDTQSA-N
XLogP2.96
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-fluoroethyl (16R)-3,17-dihydroxy-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-16-carboxylate with MolForge

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Related Compounds

(8S,9S,14S,16R,17R)-3,17-dihydroxy-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-16-carboxylic acid
CID 53321635
(8S,9S,13S,14S)-3-hydroxy-6,7,8,9,11,12,13,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
CID 21118274
ethyl (1S,2R)-1,6-dihydroxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 18391522
3-methoxy-16-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-17-ol
CID 123535129
(8R,9S,13S,14R,15S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-15-carboxamide
CID 71271315
propan-2-yl (8R,9S,13S,14S,16S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16-carboxylate
CID 134298332
1,2,3,4,4a,9,10,10a-octahydrophenanthrene-2,7-diol
CID 146232812
13,17-dimethyl-17-propoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 143559763
2-(5-fluoro-2,3-dihydro-1H-inden-1-yl)cyclopropane-1-carboxylic acid
CID 91368656
(8R,9S,13S,14S)-15-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 148549783
(8R,9S,13S,14S,15S,16S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,15,16,17-tetrol
CID 175675620
17,17-dimethyl-6,7,8,9,11,12,13,14,15,16-decahydrocyclopenta[a]phenanthren-3-ol
CID 66806140

Frequently Asked Questions

What is the IUPAC name of 2-fluoroethyl (16R)-3,17-dihydroxy-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-16-carboxylate?
The IUPAC name of 2-fluoroethyl (16R)-3,17-dihydroxy-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-16-carboxylate (CID 10247156) is 2-fluoroethyl (16R)-3,17-dihydroxy-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-16-carboxylate.
What is the SMILES notation for 2-fluoroethyl (16R)-3,17-dihydroxy-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-16-carboxylate?
The canonical SMILES for 2-fluoroethyl (16R)-3,17-dihydroxy-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-16-carboxylate is O=C(OCCF)[C@@H]1CC2C3CCc4cc(O)ccc4C3CCC2C1O.
What is the InChIKey of 2-fluoroethyl (16R)-3,17-dihydroxy-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-16-carboxylate?
The InChIKey is ZGVCYTOEAHGRLG-OIAUPDTQSA-N. The full InChI is InChI=1S/C20H25FO4/c21-7-8-25-20(24)18-10-17-15-3-1-11-9-12(22)2-4-13(11)14(15)5-6-16(17)19(18)23/h2,4,9,14-19,22-23H,1,3,5-8,10H2/t14?,15?,16?,17?,18-,19?/m1/s1.
What are the key properties of 2-fluoroethyl (16R)-3,17-dihydroxy-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-16-carboxylate?
2-fluoroethyl (16R)-3,17-dihydroxy-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-16-carboxylate has a molecular weight of 348.41 g/mol, XLogP of 2.96, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoroethyl (16R)-3,17-dihydroxy-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-16-carboxylate is sourced from PubChem (CID 10247156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).