1-[(8R,9S,10R,13R,14S,17S)-13-(difluoromethyl)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl acetate

C23H32F2O3 — CID 70616490

IUPAC1-[(8R,9S,10R,13R,14S,17S)-13-(difluoromethyl)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl acetate
SMILESCC(=O)OC(C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C(F)F
InChIInChI=1S/C23H32F2O3/c1-13(28-14(2)26)18-6-7-20-17-5-4-15-12-16(27)8-10-22(15,3)19(17)9-11-23(18,20)21(24)25/h12-13,17-21H,4-11H2,1-3H3/t13?,17-,18-,19+,20+,22+,23+/m1/s1
InChIKeyPXDTXLIVMPSYRQ-CKWYHSQSSA-N
MW394.50 g/mol
LogP5.33
Rot. Bonds3

About 1-[(8R,9S,10R,13R,14S,17S)-13-(difluoromethyl)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl acetate

1-[(8R,9S,10R,13R,14S,17S)-13-(difluoromethyl)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl acetate (PubChem CID 70616490) has the molecular formula C23H32F2O3 and a molecular weight of 394.50 g/mol. Its IUPAC name is 1-[(8R,9S,10R,13R,14S,17S)-13-(difluoromethyl)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl acetate.

Molecular Properties

Compound Name1-[(8R,9S,10R,13R,14S,17S)-13-(difluoromethyl)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl acetate
PubChem CID70616490
Molecular FormulaC23H32F2O3
Molecular Weight394.50 g/mol
Exact Mass394.23
IUPAC Name1-[(8R,9S,10R,13R,14S,17S)-13-(difluoromethyl)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl acetate
SMILESCC(=O)OC(C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C(F)F
InChIInChI=1S/C23H32F2O3/c1-13(28-14(2)26)18-6-7-20-17-5-4-15-12-16(27)8-10-22(15,3)19(17)9-11-23(18,20)21(24)25/h12-13,17-21H,4-11H2,1-3H3/t13?,17-,18-,19+,20+,22+,23+/m1/s1
InChIKeyPXDTXLIVMPSYRQ-CKWYHSQSSA-N
XLogP5.33
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.50
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(8R,9S,10R,13R,14S,17S)-13-(difluoromethyl)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl acetate with MolForge

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Related Compounds

[(1S)-1-[(8R,9R,10R,13R,14R,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] acetate
CID 124923055
[(1S)-1-[(10S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] hypofluorite
CID 142402795
4-[(1S)-1-[(10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]-4-oxobutanoic acid
CID 134217408
(10R,13S,17S)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 54288856
(8R,9R,10S,13S,14S,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 11890488
[2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethyl] acetate
CID 67557517
acetic acid;(8S,9S,10R,13S,14S,17R)-17-[(2S)-1-hydroxypropan-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 86745918
[2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-1,1,2-trihydroxyethyl] acetate
CID 154114590
(8S,9R,10R,13S,14S,17R)-17-[(2S)-1,1-dihydroxypropan-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 68510195
(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(1R)-1-trimethylsilyloxyethyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 91709817
(10R,13S)-17-(1-hydroxypropan-2-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 117066105
[(8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3,16-dioxo-2,6,7,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 57176935

Frequently Asked Questions

What is the IUPAC name of 1-[(8R,9S,10R,13R,14S,17S)-13-(difluoromethyl)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl acetate?
The IUPAC name of 1-[(8R,9S,10R,13R,14S,17S)-13-(difluoromethyl)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl acetate (CID 70616490) is 1-[(8R,9S,10R,13R,14S,17S)-13-(difluoromethyl)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl acetate.
What is the SMILES notation for 1-[(8R,9S,10R,13R,14S,17S)-13-(difluoromethyl)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl acetate?
The canonical SMILES for 1-[(8R,9S,10R,13R,14S,17S)-13-(difluoromethyl)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl acetate is CC(=O)OC(C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C(F)F.
What is the InChIKey of 1-[(8R,9S,10R,13R,14S,17S)-13-(difluoromethyl)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl acetate?
The InChIKey is PXDTXLIVMPSYRQ-CKWYHSQSSA-N. The full InChI is InChI=1S/C23H32F2O3/c1-13(28-14(2)26)18-6-7-20-17-5-4-15-12-16(27)8-10-22(15,3)19(17)9-11-23(18,20)21(24)25/h12-13,17-21H,4-11H2,1-3H3/t13?,17-,18-,19+,20+,22+,23+/m1/s1.
What are the key properties of 1-[(8R,9S,10R,13R,14S,17S)-13-(difluoromethyl)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl acetate?
1-[(8R,9S,10R,13R,14S,17S)-13-(difluoromethyl)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl acetate has a molecular weight of 394.50 g/mol, XLogP of 5.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(8R,9S,10R,13R,14S,17S)-13-(difluoromethyl)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl acetate is sourced from PubChem (CID 70616490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).