[(8S,10S,13S,14S)-10,13-dimethyl-17-(2,2,2-trifluoroacetyl)oxy-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate

C23H28F6O4 — CID 57210645

IUPAC[(8S,10S,13S,14S)-10,13-dimethyl-17-(2,2,2-trifluoroacetyl)oxy-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate
SMILESC[C@]12CCC(OC(=O)C(F)(F)F)CC1CC[C@@H]1C2=CC[C@]2(C)C(OC(=O)C(F)(F)F)CC[C@@H]12
InChIInChI=1S/C23H28F6O4/c1-20-9-7-13(32-18(30)22(24,25)26)11-12(20)3-4-14-15-5-6-17(33-19(31)23(27,28)29)21(15,2)10-8-16(14)20/h8,12-15,17H,3-7,9-11H2,1-2H3/t12?,13?,14-,15-,17?,20-,21-/m0/s1
InChIKeyWRJKDUBPOVWNJS-QPPGFCNMSA-N
MW482.46 g/mol
LogP5.90
Rot. Bonds2

About [(8S,10S,13S,14S)-10,13-dimethyl-17-(2,2,2-trifluoroacetyl)oxy-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate

[(8S,10S,13S,14S)-10,13-dimethyl-17-(2,2,2-trifluoroacetyl)oxy-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate (PubChem CID 57210645) has the molecular formula C23H28F6O4 and a molecular weight of 482.46 g/mol. Its IUPAC name is [(8S,10S,13S,14S)-10,13-dimethyl-17-(2,2,2-trifluoroacetyl)oxy-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(8S,10S,13S,14S)-10,13-dimethyl-17-(2,2,2-trifluoroacetyl)oxy-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate
PubChem CID57210645
Molecular FormulaC23H28F6O4
Molecular Weight482.46 g/mol
Exact Mass482.19
IUPAC Name[(8S,10S,13S,14S)-10,13-dimethyl-17-(2,2,2-trifluoroacetyl)oxy-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate
SMILESC[C@]12CCC(OC(=O)C(F)(F)F)CC1CC[C@@H]1C2=CC[C@]2(C)C(OC(=O)C(F)(F)F)CC[C@@H]12
InChIInChI=1S/C23H28F6O4/c1-20-9-7-13(32-18(30)22(24,25)26)11-12(20)3-4-14-15-5-6-17(33-19(31)23(27,28)29)21(15,2)10-8-16(14)20/h8,12-15,17H,3-7,9-11H2,1-2H3/t12?,13?,14-,15-,17?,20-,21-/m0/s1
InChIKeyWRJKDUBPOVWNJS-QPPGFCNMSA-N
XLogP5.90
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.46
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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

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Related Compounds

[(3R,5S,8S,10S,13S,14S,17R)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125031824
(17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate
CID 123443908
[(3R,5S,8R,10S,13S,14R)-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125028275
methyl (4R)-4-[(3S,5R,8S,10S,13R,14S,17R)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 66657128
[(3S,5S,8S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 15725468
[(3S,10R,13S,17R)-10,13-dimethyl-17-(2,2,2-trifluoroacetyl)oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate
CID 91749023
[(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
[(3R,5S,8S,10S,13S,14S)-17-acetyl-10,13,16-trimethyl-2,3,4,5,6,7,8,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124522763
[(3R,5R,10S,13S,17S)-17-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,3,3,4,4,4-heptafluorobutanoate
CID 91749005
[(2R,4aS,6S,8aR)-6-(bromomethyl)-4a-methyl-5-oxo-1,2,3,4,6,7,8,8a-octahydronaphthalen-2-yl] 2,2-dimethylpropanoate
CID 162413568
[(3R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-12-(2,2,2-trifluoroacetyl)oxy-17-[(2R)-6,6,6-trifluoro-5-oxohexan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate
CID 102231266
10,13-dimethyl-17-prop-1-en-2-yl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 167490752

Frequently Asked Questions

What is the IUPAC name of [(8S,10S,13S,14S)-10,13-dimethyl-17-(2,2,2-trifluoroacetyl)oxy-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [(8S,10S,13S,14S)-10,13-dimethyl-17-(2,2,2-trifluoroacetyl)oxy-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate (CID 57210645) is [(8S,10S,13S,14S)-10,13-dimethyl-17-(2,2,2-trifluoroacetyl)oxy-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(8S,10S,13S,14S)-10,13-dimethyl-17-(2,2,2-trifluoroacetyl)oxy-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(8S,10S,13S,14S)-10,13-dimethyl-17-(2,2,2-trifluoroacetyl)oxy-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate is C[C@]12CCC(OC(=O)C(F)(F)F)CC1CC[C@@H]1C2=CC[C@]2(C)C(OC(=O)C(F)(F)F)CC[C@@H]12.
What is the InChIKey of [(8S,10S,13S,14S)-10,13-dimethyl-17-(2,2,2-trifluoroacetyl)oxy-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate?
The InChIKey is WRJKDUBPOVWNJS-QPPGFCNMSA-N. The full InChI is InChI=1S/C23H28F6O4/c1-20-9-7-13(32-18(30)22(24,25)26)11-12(20)3-4-14-15-5-6-17(33-19(31)23(27,28)29)21(15,2)10-8-16(14)20/h8,12-15,17H,3-7,9-11H2,1-2H3/t12?,13?,14-,15-,17?,20-,21-/m0/s1.
What are the key properties of [(8S,10S,13S,14S)-10,13-dimethyl-17-(2,2,2-trifluoroacetyl)oxy-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate?
[(8S,10S,13S,14S)-10,13-dimethyl-17-(2,2,2-trifluoroacetyl)oxy-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate has a molecular weight of 482.46 g/mol, XLogP of 5.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,10S,13S,14S)-10,13-dimethyl-17-(2,2,2-trifluoroacetyl)oxy-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 57210645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).