[(3S,5R,6R,8R,9S,10R,13S,14S)-3-acetyloxy-5-hydroxy-10,13-dimethyl-17-oxo-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] 2,2,2-trifluoroacetate

C23H31F3O6 — CID 101344707

IUPAC[(3S,5R,6R,8R,9S,10R,13S,14S)-3-acetyloxy-5-hydroxy-10,13-dimethyl-17-oxo-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] 2,2,2-trifluoroacetate
SMILESCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)C(=O)CC[C@H]4[C@@H]3C[C@@H](OC(=O)C(F)(F)F)[C@@]2(O)C1
InChIInChI=1S/C23H31F3O6/c1-12(27)31-13-6-9-21(3)16-7-8-20(2)15(4-5-17(20)28)14(16)10-18(22(21,30)11-13)32-19(29)23(24,25)26/h13-16,18,30H,4-11H2,1-3H3/t13-,14-,15-,16-,18+,20-,21+,22-/m0/s1
InChIKeyKUSSRTVBAOYTOS-LYIGSYPJSA-N
MW460.49 g/mol
LogP3.73
Rot. Bonds2

About [(3S,5R,6R,8R,9S,10R,13S,14S)-3-acetyloxy-5-hydroxy-10,13-dimethyl-17-oxo-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] 2,2,2-trifluoroacetate

[(3S,5R,6R,8R,9S,10R,13S,14S)-3-acetyloxy-5-hydroxy-10,13-dimethyl-17-oxo-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] 2,2,2-trifluoroacetate (PubChem CID 101344707) has the molecular formula C23H31F3O6 and a molecular weight of 460.49 g/mol. Its IUPAC name is [(3S,5R,6R,8R,9S,10R,13S,14S)-3-acetyloxy-5-hydroxy-10,13-dimethyl-17-oxo-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(3S,5R,6R,8R,9S,10R,13S,14S)-3-acetyloxy-5-hydroxy-10,13-dimethyl-17-oxo-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] 2,2,2-trifluoroacetate
PubChem CID101344707
Molecular FormulaC23H31F3O6
Molecular Weight460.49 g/mol
Exact Mass460.21
IUPAC Name[(3S,5R,6R,8R,9S,10R,13S,14S)-3-acetyloxy-5-hydroxy-10,13-dimethyl-17-oxo-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] 2,2,2-trifluoroacetate
SMILESCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)C(=O)CC[C@H]4[C@@H]3C[C@@H](OC(=O)C(F)(F)F)[C@@]2(O)C1
InChIInChI=1S/C23H31F3O6/c1-12(27)31-13-6-9-21(3)16-7-8-20(2)15(4-5-17(20)28)14(16)10-18(22(21,30)11-13)32-19(29)23(24,25)26/h13-16,18,30H,4-11H2,1-3H3/t13-,14-,15-,16-,18+,20-,21+,22-/m0/s1
InChIKeyKUSSRTVBAOYTOS-LYIGSYPJSA-N
XLogP3.73
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(3S,5R,6R,8R,9S,10R,13S,14S)-3-acetyloxy-5-hydroxy-10,13-dimethyl-17-oxo-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] 2,2,2-trifluoroacetate with MolForge

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Related Compounds

[(3S,5R,6S,8R,9S,10R,13S,14S)-6-acetyloxy-5-hydroxy-10,13-dimethyl-17-oxo-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 99601927
[(3S,5S,8R,9R,10R,13R,14R)-5,10,13-trimethyl-17-oxo-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11867834
[(8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate
CID 22213454
[(3S,5S,6R,8S,9S,10R,13S,14S,17S)-17-acetyloxy-5-hydroxy-6,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 154380678
[(3R,8R,10S,13S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 154991397
(3S,6R,10R,13S)-3,5-dihydroxy-6,10,13-trimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 70819814
[(5R)-17-acetyloxy-5,6-dihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 2825569
[(3R,5R,6S,8S,9R,10R,13S,14R,17R)-17-acetyloxy-5,6-dihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124897150
[(3R,5R,6R,8R,9S,10R,13S,14S,17R)-5-hydroxy-6-methoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 125030949
[(3R,5S,8R,9R,10R,13S,14S)-5,10,13-trimethyl-11,17-dioxo-1,2,3,4,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124897281
[(3R,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate;ethane-1,2-diol
CID 174554424
[(8R,9R,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 91585342

Frequently Asked Questions

What is the IUPAC name of [(3S,5R,6R,8R,9S,10R,13S,14S)-3-acetyloxy-5-hydroxy-10,13-dimethyl-17-oxo-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [(3S,5R,6R,8R,9S,10R,13S,14S)-3-acetyloxy-5-hydroxy-10,13-dimethyl-17-oxo-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] 2,2,2-trifluoroacetate (CID 101344707) is [(3S,5R,6R,8R,9S,10R,13S,14S)-3-acetyloxy-5-hydroxy-10,13-dimethyl-17-oxo-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(3S,5R,6R,8R,9S,10R,13S,14S)-3-acetyloxy-5-hydroxy-10,13-dimethyl-17-oxo-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(3S,5R,6R,8R,9S,10R,13S,14S)-3-acetyloxy-5-hydroxy-10,13-dimethyl-17-oxo-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] 2,2,2-trifluoroacetate is CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)C(=O)CC[C@H]4[C@@H]3C[C@@H](OC(=O)C(F)(F)F)[C@@]2(O)C1.
What is the InChIKey of [(3S,5R,6R,8R,9S,10R,13S,14S)-3-acetyloxy-5-hydroxy-10,13-dimethyl-17-oxo-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] 2,2,2-trifluoroacetate?
The InChIKey is KUSSRTVBAOYTOS-LYIGSYPJSA-N. The full InChI is InChI=1S/C23H31F3O6/c1-12(27)31-13-6-9-21(3)16-7-8-20(2)15(4-5-17(20)28)14(16)10-18(22(21,30)11-13)32-19(29)23(24,25)26/h13-16,18,30H,4-11H2,1-3H3/t13-,14-,15-,16-,18+,20-,21+,22-/m0/s1.
What are the key properties of [(3S,5R,6R,8R,9S,10R,13S,14S)-3-acetyloxy-5-hydroxy-10,13-dimethyl-17-oxo-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] 2,2,2-trifluoroacetate?
[(3S,5R,6R,8R,9S,10R,13S,14S)-3-acetyloxy-5-hydroxy-10,13-dimethyl-17-oxo-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] 2,2,2-trifluoroacetate has a molecular weight of 460.49 g/mol, XLogP of 3.73, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R,6R,8R,9S,10R,13S,14S)-3-acetyloxy-5-hydroxy-10,13-dimethyl-17-oxo-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 101344707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).