(8S,9S,10R,11S,13S,14S,17R)-6-fluoro-3,11,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17-carboxylic acid

C20H29FO5 — CID 67710671

IUPAC(8S,9S,10R,11S,13S,14S,17R)-6-fluoro-3,11,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17-carboxylic acid
SMILESC[C@]12CCC(O)CC1=C(F)C[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)O
InChIInChI=1S/C20H29FO5/c1-18-5-3-10(22)7-13(18)14(21)8-11-12-4-6-20(26,17(24)25)19(12,2)9-15(23)16(11)18/h10-12,15-16,22-23,26H,3-9H2,1-2H3,(H,24,25)/t10?,11-,12-,15-,16+,18-,19-,20-/m0/s1
InChIKeyYVZKMQFLYHJKPU-AHBHBLLASA-N
MW368.45 g/mol
LogP2.39
Rot. Bonds1

About (8S,9S,10R,11S,13S,14S,17R)-6-fluoro-3,11,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17-carboxylic acid

(8S,9S,10R,11S,13S,14S,17R)-6-fluoro-3,11,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17-carboxylic acid (PubChem CID 67710671) has the molecular formula C20H29FO5 and a molecular weight of 368.45 g/mol. Its IUPAC name is (8S,9S,10R,11S,13S,14S,17R)-6-fluoro-3,11,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17-carboxylic acid.

Molecular Properties

Compound Name(8S,9S,10R,11S,13S,14S,17R)-6-fluoro-3,11,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17-carboxylic acid
PubChem CID67710671
Molecular FormulaC20H29FO5
Molecular Weight368.45 g/mol
Exact Mass368.20
IUPAC Name(8S,9S,10R,11S,13S,14S,17R)-6-fluoro-3,11,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17-carboxylic acid
SMILESC[C@]12CCC(O)CC1=C(F)C[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)O
InChIInChI=1S/C20H29FO5/c1-18-5-3-10(22)7-13(18)14(21)8-11-12-4-6-20(26,17(24)25)19(12,2)9-15(23)16(11)18/h10-12,15-16,22-23,26H,3-9H2,1-2H3,(H,24,25)/t10?,11-,12-,15-,16+,18-,19-,20-/m0/s1
InChIKeyYVZKMQFLYHJKPU-AHBHBLLASA-N
XLogP2.39
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.45
LogP ≤ 52.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (8S,9S,10R,11S,13S,14S,17R)-6-fluoro-3,11,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17-carboxylic acid with MolForge

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Related Compounds

(8S,9S,10R,11S,13S,14S,17R)-3,11,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 67710655
(8R,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 163079366
(8S,9S,10R,11S,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 67710667
11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 3802011
(2R,13S,17R,18S,20S)-7-(6-fluoro-3-pyridinyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxylic acid
CID 70844809
(1R,2S,13R,14R,17S,18R,20R)-7-(2,4-difluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxylic acid
CID 67269792
2-hydroxy-1-[(3R,5R,8S,9R,10S,11S,13S,14S,17R)-3,11,17-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 129449681
(10R,13S,17R)-17-acetyl-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 42620534
2-hydroxy-1-[(3R,5S,8S,9R,10S,11S,13S,14S,17R)-3,11,17-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 134688051
(8R,9R,10R,11R,13R,14R,17S)-17-acetyl-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 124918404
(2Z,8S,10R,11S,13S,14S,17R)-11,17-dihydroxy-2-(hydroxymethylidene)-6,10,13-trimethyl-3-oxo-1,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 59526574
(8R,9S,10R,11R,13S,14S,17R)-11,17-dihydroxy-17-(3-hydroxyprop-1-en-2-yl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 7076592

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,11S,13S,14S,17R)-6-fluoro-3,11,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17-carboxylic acid?
The IUPAC name of (8S,9S,10R,11S,13S,14S,17R)-6-fluoro-3,11,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17-carboxylic acid (CID 67710671) is (8S,9S,10R,11S,13S,14S,17R)-6-fluoro-3,11,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17-carboxylic acid.
What is the SMILES notation for (8S,9S,10R,11S,13S,14S,17R)-6-fluoro-3,11,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17-carboxylic acid?
The canonical SMILES for (8S,9S,10R,11S,13S,14S,17R)-6-fluoro-3,11,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17-carboxylic acid is C[C@]12CCC(O)CC1=C(F)C[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)O.
What is the InChIKey of (8S,9S,10R,11S,13S,14S,17R)-6-fluoro-3,11,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17-carboxylic acid?
The InChIKey is YVZKMQFLYHJKPU-AHBHBLLASA-N. The full InChI is InChI=1S/C20H29FO5/c1-18-5-3-10(22)7-13(18)14(21)8-11-12-4-6-20(26,17(24)25)19(12,2)9-15(23)16(11)18/h10-12,15-16,22-23,26H,3-9H2,1-2H3,(H,24,25)/t10?,11-,12-,15-,16+,18-,19-,20-/m0/s1.
What are the key properties of (8S,9S,10R,11S,13S,14S,17R)-6-fluoro-3,11,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17-carboxylic acid?
(8S,9S,10R,11S,13S,14S,17R)-6-fluoro-3,11,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17-carboxylic acid has a molecular weight of 368.45 g/mol, XLogP of 2.39, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,11S,13S,14S,17R)-6-fluoro-3,11,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17-carboxylic acid is sourced from PubChem (CID 67710671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).