[(2S,3R,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl] 2-fluoroacetate

C21H29FO4 — CID 90943494

IUPAC[(2S,3R,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl] 2-fluoroacetate
SMILESC[C@]12CC[C@H]3C(=CC=C4C[C@@H](O)[C@@H](OC(=O)CF)C[C@@]43C)[C@@H]1CC[C@@H]2O
InChIInChI=1S/C21H29FO4/c1-20-8-7-15-13(14(20)5-6-18(20)24)4-3-12-9-16(23)17(10-21(12,15)2)26-19(25)11-22/h3-4,14-18,23-24H,5-11H2,1-2H3/t14-,15-,16+,17-,18-,20-,21-/m0/s1
InChIKeyVMGSRDQIYZKDPP-GVNFVFRUSA-N
MW364.46 g/mol
LogP3.08
Rot. Bonds2

About [(2S,3R,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl] 2-fluoroacetate

[(2S,3R,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl] 2-fluoroacetate (PubChem CID 90943494) has the molecular formula C21H29FO4 and a molecular weight of 364.46 g/mol. Its IUPAC name is [(2S,3R,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl] 2-fluoroacetate.

Molecular Properties

Compound Name[(2S,3R,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl] 2-fluoroacetate
PubChem CID90943494
Molecular FormulaC21H29FO4
Molecular Weight364.46 g/mol
Exact Mass364.20
IUPAC Name[(2S,3R,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl] 2-fluoroacetate
SMILESC[C@]12CC[C@H]3C(=CC=C4C[C@@H](O)[C@@H](OC(=O)CF)C[C@@]43C)[C@@H]1CC[C@@H]2O
InChIInChI=1S/C21H29FO4/c1-20-8-7-15-13(14(20)5-6-18(20)24)4-3-12-9-16(23)17(10-21(12,15)2)26-19(25)11-22/h3-4,14-18,23-24H,5-11H2,1-2H3/t14-,15-,16+,17-,18-,20-,21-/m0/s1
InChIKeyVMGSRDQIYZKDPP-GVNFVFRUSA-N
XLogP3.08
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.46
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(2S,3R,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl] 2-fluoroacetate with MolForge

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Related Compounds

Androstenediol 3-acetate
CID 102150
(2S,3S,10R,13S,17S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,3,17-triol
CID 44263750
(2R,3R,10R,13S,17S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,3,17-triol
CID 44263749
Rubianol-E
CID 21629627
Penicisteroid D
CID 146682901
Qaapycilwkiprz-xnysynoysa-
CID 21672545
Vsdlhcokeduyjk-xnysynoysa-
CID 21672546
17-Hydroxyandrost-5-en-3-yl acetate
CID 519264
Acetic acid 17-hydroxy-13-methyl-1,2,3,6,7,8,9,11,12,13,14,15,16,17-tetradecahydro-cyclopenta[a]phenanthren-10-ylmethyl ester
CID 14860787
Acetic acid 10-hydroxymethyl-13-methyl-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl ester
CID 14860791
[(3S,8R,9S,10R,12R,13R,14S,17R)-3-hydroxy-17-[(2R,5R)-4-hydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate
CID 44566213
[(3S,8S,9S,10R,11R,12S,13S,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-3,11,16-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate
CID 44566214

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl] 2-fluoroacetate?
The IUPAC name of [(2S,3R,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl] 2-fluoroacetate (CID 90943494) is [(2S,3R,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl] 2-fluoroacetate.
What is the SMILES notation for [(2S,3R,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl] 2-fluoroacetate?
The canonical SMILES for [(2S,3R,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl] 2-fluoroacetate is C[C@]12CC[C@H]3C(=CC=C4C[C@@H](O)[C@@H](OC(=O)CF)C[C@@]43C)[C@@H]1CC[C@@H]2O.
What is the InChIKey of [(2S,3R,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl] 2-fluoroacetate?
The InChIKey is VMGSRDQIYZKDPP-GVNFVFRUSA-N. The full InChI is InChI=1S/C21H29FO4/c1-20-8-7-15-13(14(20)5-6-18(20)24)4-3-12-9-16(23)17(10-21(12,15)2)26-19(25)11-22/h3-4,14-18,23-24H,5-11H2,1-2H3/t14-,15-,16+,17-,18-,20-,21-/m0/s1.
What are the key properties of [(2S,3R,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl] 2-fluoroacetate?
[(2S,3R,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl] 2-fluoroacetate has a molecular weight of 364.46 g/mol, XLogP of 3.08, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl] 2-fluoroacetate is sourced from PubChem (CID 90943494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).