(10R,17S)-10,17-difluoro-9-hydroxy-4,11-dimethylpentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-dien-14-one

C20H24F2O2 — CID 143213231

IUPAC(10R,17S)-10,17-difluoro-9-hydroxy-4,11-dimethylpentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-dien-14-one
SMILESCC1CC2C3C[C@H](F)C4=CC(=O)C=CC4(C)[C@@]3(F)C(O)CC23CC13
InChIInChI=1S/C20H24F2O2/c1-10-5-12-13-7-16(21)14-6-11(23)3-4-18(14,2)20(13,22)17(24)9-19(12)8-15(10)19/h3-4,6,10,12-13,15-17,24H,5,7-9H2,1-2H3/t10?,12?,13?,15?,16-,17?,18?,19?,20-/m0/s1
InChIKeyUREYVIFMTKPFII-WIXGHOPKSA-N
MW334.41 g/mol
LogP3.55
Rot. Bonds

About (10R,17S)-10,17-difluoro-9-hydroxy-4,11-dimethylpentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-dien-14-one

(10R,17S)-10,17-difluoro-9-hydroxy-4,11-dimethylpentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-dien-14-one (PubChem CID 143213231) has the molecular formula C20H24F2O2 and a molecular weight of 334.41 g/mol. Its IUPAC name is (10R,17S)-10,17-difluoro-9-hydroxy-4,11-dimethylpentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-dien-14-one.

Molecular Properties

Compound Name(10R,17S)-10,17-difluoro-9-hydroxy-4,11-dimethylpentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-dien-14-one
PubChem CID143213231
Molecular FormulaC20H24F2O2
Molecular Weight334.41 g/mol
Exact Mass334.17
IUPAC Name(10R,17S)-10,17-difluoro-9-hydroxy-4,11-dimethylpentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-dien-14-one
SMILESCC1CC2C3C[C@H](F)C4=CC(=O)C=CC4(C)[C@@]3(F)C(O)CC23CC13
InChIInChI=1S/C20H24F2O2/c1-10-5-12-13-7-16(21)14-6-11(23)3-4-18(14,2)20(13,22)17(24)9-19(12)8-15(10)19/h3-4,6,10,12-13,15-17,24H,5,7-9H2,1-2H3/t10?,12?,13?,15?,16-,17?,18?,19?,20-/m0/s1
InChIKeyUREYVIFMTKPFII-WIXGHOPKSA-N
XLogP3.55
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.41
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (10R,17S)-10,17-difluoro-9-hydroxy-4,11-dimethylpentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-dien-14-one with MolForge

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Related Compounds

(6S,9R,16R)-6,9-difluoro-11-hydroxy-10,13,16,17-tetramethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one;formic acid
CID 143257796
(6S,8S,9R,10S,11S,13S,14S)-6,9-difluoro-11-hydroxy-10,13-dimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 67710657
(6R,8S,9R,10S,11R,13S,14S,16S,17S)-6,9-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 99565309
methyl (6S,9R,10S,13S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylate
CID 143220868
(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
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
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
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
(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-(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
(6S,8S,9R,10S,11R,13S,14S,17R)-17-acetyl-6,9-difluoro-11,17-dihydroxy-10,13-dimethyl-16-methylidene-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-3-one
CID 22793222
17-(2-chloroacetyl)-6,9-difluoro-11-hydroxy-10,13-dimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 123413157

Frequently Asked Questions

What is the IUPAC name of (10R,17S)-10,17-difluoro-9-hydroxy-4,11-dimethylpentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-dien-14-one?
The IUPAC name of (10R,17S)-10,17-difluoro-9-hydroxy-4,11-dimethylpentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-dien-14-one (CID 143213231) is (10R,17S)-10,17-difluoro-9-hydroxy-4,11-dimethylpentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-dien-14-one.
What is the SMILES notation for (10R,17S)-10,17-difluoro-9-hydroxy-4,11-dimethylpentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-dien-14-one?
The canonical SMILES for (10R,17S)-10,17-difluoro-9-hydroxy-4,11-dimethylpentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-dien-14-one is CC1CC2C3C[C@H](F)C4=CC(=O)C=CC4(C)[C@@]3(F)C(O)CC23CC13.
What is the InChIKey of (10R,17S)-10,17-difluoro-9-hydroxy-4,11-dimethylpentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-dien-14-one?
The InChIKey is UREYVIFMTKPFII-WIXGHOPKSA-N. The full InChI is InChI=1S/C20H24F2O2/c1-10-5-12-13-7-16(21)14-6-11(23)3-4-18(14,2)20(13,22)17(24)9-19(12)8-15(10)19/h3-4,6,10,12-13,15-17,24H,5,7-9H2,1-2H3/t10?,12?,13?,15?,16-,17?,18?,19?,20-/m0/s1.
What are the key properties of (10R,17S)-10,17-difluoro-9-hydroxy-4,11-dimethylpentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-dien-14-one?
(10R,17S)-10,17-difluoro-9-hydroxy-4,11-dimethylpentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-dien-14-one has a molecular weight of 334.41 g/mol, XLogP of 3.55, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,17S)-10,17-difluoro-9-hydroxy-4,11-dimethylpentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-dien-14-one is sourced from PubChem (CID 143213231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).