(6S,9R,10S,13S,16R,17R)-6,9-difluoro-17-hydroxy-10,13,16-trimethyl-3,11-dioxo-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid

C21H28F2O5 — CID 144818368

IUPAC(6S,9R,10S,13S,16R,17R)-6,9-difluoro-17-hydroxy-10,13,16-trimethyl-3,11-dioxo-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
SMILESC[C@@H]1CC2C3C[C@H](F)C4CC(=O)CC[C@]4(C)[C@@]3(F)C(=O)C[C@]2(C)[C@@]1(O)C(=O)O
InChIInChI=1S/C21H28F2O5/c1-10-6-12-13-8-15(22)14-7-11(24)4-5-18(14,2)20(13,23)16(25)9-19(12,3)21(10,28)17(26)27/h10,12-15,28H,4-9H2,1-3H3,(H,26,27)/t10-,12?,13?,14?,15+,18+,19+,20+,21+/m1/s1
InChIKeyCCJMONZSIUCATL-NTCSCAMWSA-N
MW398.45 g/mol
LogP2.88
Rot. Bonds1

About (6S,9R,10S,13S,16R,17R)-6,9-difluoro-17-hydroxy-10,13,16-trimethyl-3,11-dioxo-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid

(6S,9R,10S,13S,16R,17R)-6,9-difluoro-17-hydroxy-10,13,16-trimethyl-3,11-dioxo-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid (PubChem CID 144818368) has the molecular formula C21H28F2O5 and a molecular weight of 398.45 g/mol. Its IUPAC name is (6S,9R,10S,13S,16R,17R)-6,9-difluoro-17-hydroxy-10,13,16-trimethyl-3,11-dioxo-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid.

Molecular Properties

Compound Name(6S,9R,10S,13S,16R,17R)-6,9-difluoro-17-hydroxy-10,13,16-trimethyl-3,11-dioxo-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
PubChem CID144818368
Molecular FormulaC21H28F2O5
Molecular Weight398.45 g/mol
Exact Mass398.19
IUPAC Name(6S,9R,10S,13S,16R,17R)-6,9-difluoro-17-hydroxy-10,13,16-trimethyl-3,11-dioxo-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
SMILESC[C@@H]1CC2C3C[C@H](F)C4CC(=O)CC[C@]4(C)[C@@]3(F)C(=O)C[C@]2(C)[C@@]1(O)C(=O)O
InChIInChI=1S/C21H28F2O5/c1-10-6-12-13-8-15(22)14-7-11(24)4-5-18(14,2)20(13,23)16(25)9-19(12,3)21(10,28)17(26)27/h10,12-15,28H,4-9H2,1-3H3,(H,26,27)/t10-,12?,13?,14?,15+,18+,19+,20+,21+/m1/s1
InChIKeyCCJMONZSIUCATL-NTCSCAMWSA-N
XLogP2.88
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.45
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (6S,9R,10S,13S,16R,17R)-6,9-difluoro-17-hydroxy-10,13,16-trimethyl-3,11-dioxo-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid with MolForge

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Related Compounds

(5S,8R,9R,10S,13S,14S,17S)-9-fluoro-17-hydroxy-10,13,17-trimethyl-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
CID 11872747
(5S,8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 70503247
[(5R,8S,9R,10S,13S,14S,16S,17S)-17-(2-chloroacetyl)-9-fluoro-10,13,16-trimethyl-3,11-dioxo-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 88715125
(9R,16R,17R)-9-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-3,11-dione
CID 59311340
(9R,16R,17R)-9-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-5,6,7,8,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthrene-3,11-dione
CID 163765874
(9R,10S,13S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 146158766
(9R,10S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 126561039
(8S,9R,10S,13S,14S,16S,17R)-17-(2-chloroacetyl)-9-fluoro-17-hydroxy-10,13,16-trimethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-3,11-dione;propanoic acid
CID 88860719
(2S,7S,10S,11S,13S,14R,15S)-14-hydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadecan-5-one
CID 88713801
(8S,9R,10S,11S,13S,14S,16S,17R)-4-chloro-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 22815471
[2-[(8S,9R,10S,13S,14S,16S,17R)-9-fluoro-17-hydroxy-10,13,16-trimethyl-3,11-dioxo-2,8,12,14,15,16-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 18594268
(9R,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 91411584

Frequently Asked Questions

What is the IUPAC name of (6S,9R,10S,13S,16R,17R)-6,9-difluoro-17-hydroxy-10,13,16-trimethyl-3,11-dioxo-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid?
The IUPAC name of (6S,9R,10S,13S,16R,17R)-6,9-difluoro-17-hydroxy-10,13,16-trimethyl-3,11-dioxo-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid (CID 144818368) is (6S,9R,10S,13S,16R,17R)-6,9-difluoro-17-hydroxy-10,13,16-trimethyl-3,11-dioxo-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid.
What is the SMILES notation for (6S,9R,10S,13S,16R,17R)-6,9-difluoro-17-hydroxy-10,13,16-trimethyl-3,11-dioxo-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid?
The canonical SMILES for (6S,9R,10S,13S,16R,17R)-6,9-difluoro-17-hydroxy-10,13,16-trimethyl-3,11-dioxo-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid is C[C@@H]1CC2C3C[C@H](F)C4CC(=O)CC[C@]4(C)[C@@]3(F)C(=O)C[C@]2(C)[C@@]1(O)C(=O)O.
What is the InChIKey of (6S,9R,10S,13S,16R,17R)-6,9-difluoro-17-hydroxy-10,13,16-trimethyl-3,11-dioxo-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid?
The InChIKey is CCJMONZSIUCATL-NTCSCAMWSA-N. The full InChI is InChI=1S/C21H28F2O5/c1-10-6-12-13-8-15(22)14-7-11(24)4-5-18(14,2)20(13,23)16(25)9-19(12,3)21(10,28)17(26)27/h10,12-15,28H,4-9H2,1-3H3,(H,26,27)/t10-,12?,13?,14?,15+,18+,19+,20+,21+/m1/s1.
What are the key properties of (6S,9R,10S,13S,16R,17R)-6,9-difluoro-17-hydroxy-10,13,16-trimethyl-3,11-dioxo-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid?
(6S,9R,10S,13S,16R,17R)-6,9-difluoro-17-hydroxy-10,13,16-trimethyl-3,11-dioxo-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid has a molecular weight of 398.45 g/mol, XLogP of 2.88, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9R,10S,13S,16R,17R)-6,9-difluoro-17-hydroxy-10,13,16-trimethyl-3,11-dioxo-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid is sourced from PubChem (CID 144818368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).