2-[(8S,9R,10S,13S,14S,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]acetic acid

C22H28F2O5 — CID 68911745

IUPAC2-[(8S,9R,10S,13S,14S,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]acetic acid
SMILESCC1C[C@H]2[C@@H]3CC(F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(O)C[C@]2(C)[C@@]1(O)CC(=O)O
InChIInChI=1S/C22H28F2O5/c1-11-6-13-14-8-16(23)15-7-12(25)4-5-19(15,2)22(14,24)17(26)9-20(13,3)21(11,29)10-18(27)28/h4-5,7,11,13-14,16-17,26,29H,6,8-10H2,1-3H3,(H,27,28)/t11?,13-,14-,16?,17?,19-,20-,21+,22-/m0/s1
InChIKeyMFGMKDTZHBNCTL-AMCYPNABSA-N
MW410.46 g/mol
LogP2.76
Rot. Bonds2

About 2-[(8S,9R,10S,13S,14S,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]acetic acid

2-[(8S,9R,10S,13S,14S,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]acetic acid (PubChem CID 68911745) has the molecular formula C22H28F2O5 and a molecular weight of 410.46 g/mol. Its IUPAC name is 2-[(8S,9R,10S,13S,14S,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]acetic acid.

Molecular Properties

Compound Name2-[(8S,9R,10S,13S,14S,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]acetic acid
PubChem CID68911745
Molecular FormulaC22H28F2O5
Molecular Weight410.46 g/mol
Exact Mass410.19
IUPAC Name2-[(8S,9R,10S,13S,14S,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]acetic acid
SMILESCC1C[C@H]2[C@@H]3CC(F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(O)C[C@]2(C)[C@@]1(O)CC(=O)O
InChIInChI=1S/C22H28F2O5/c1-11-6-13-14-8-16(23)15-7-12(25)4-5-19(15,2)22(14,24)17(26)9-20(13,3)21(11,29)10-18(27)28/h4-5,7,11,13-14,16-17,26,29H,6,8-10H2,1-3H3,(H,27,28)/t11?,13-,14-,16?,17?,19-,20-,21+,22-/m0/s1
InChIKeyMFGMKDTZHBNCTL-AMCYPNABSA-N
XLogP2.76
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[(8S,9R,10S,13S,14S,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]acetic acid with MolForge

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Related Compounds

6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid
CID 4198846
(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl chloride
CID 169440690
(6S,8R,9S,10S,11S,13R,14R,16R,17S)-6,9-difluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 124918796
S-(fluoromethyl) (6S,8S,9R,11S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioate
CID 122130768
S-(hydroxymethyl) (6S,9R,11S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioate
CID 58653075
2-[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetaldehyde
CID 131667678
S-(chloromethyl) (6S,8S,9R,10R,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioate
CID 172873972
(6S,8S,9R,10S,11S,13S,14S,16S,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 22815634
(6S,8S,9S,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 86333382
S-(fluoromethyl) (6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioate;pentanoic acid
CID 87334488
(6S,8S,9R,10S,11S,13S,14S,16R,17S)-17-(2-ethoxyacetyl)-6,9-difluoro-11,16,17-trihydroxy-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 146440231
4-[16-(carboxymethyl)-6,9-difluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-4-oxobutanoic acid
CID 78411146

Frequently Asked Questions

What is the IUPAC name of 2-[(8S,9R,10S,13S,14S,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]acetic acid?
The IUPAC name of 2-[(8S,9R,10S,13S,14S,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]acetic acid (CID 68911745) is 2-[(8S,9R,10S,13S,14S,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]acetic acid.
What is the SMILES notation for 2-[(8S,9R,10S,13S,14S,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]acetic acid?
The canonical SMILES for 2-[(8S,9R,10S,13S,14S,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]acetic acid is CC1C[C@H]2[C@@H]3CC(F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(O)C[C@]2(C)[C@@]1(O)CC(=O)O.
What is the InChIKey of 2-[(8S,9R,10S,13S,14S,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]acetic acid?
The InChIKey is MFGMKDTZHBNCTL-AMCYPNABSA-N. The full InChI is InChI=1S/C22H28F2O5/c1-11-6-13-14-8-16(23)15-7-12(25)4-5-19(15,2)22(14,24)17(26)9-20(13,3)21(11,29)10-18(27)28/h4-5,7,11,13-14,16-17,26,29H,6,8-10H2,1-3H3,(H,27,28)/t11?,13-,14-,16?,17?,19-,20-,21+,22-/m0/s1.
What are the key properties of 2-[(8S,9R,10S,13S,14S,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]acetic acid?
2-[(8S,9R,10S,13S,14S,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]acetic acid has a molecular weight of 410.46 g/mol, XLogP of 2.76, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8S,9R,10S,13S,14S,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]acetic acid is sourced from PubChem (CID 68911745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).