(8R,9S,10R,14S,17S)-17-hydroxy-13-(3,3,4,4,4-pentafluorobutan-2-yl)-1,2,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4-dione

C21H27F5O3 — CID 91354057

IUPAC(8R,9S,10R,14S,17S)-17-hydroxy-13-(3,3,4,4,4-pentafluorobutan-2-yl)-1,2,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4-dione
SMILESCC(C12CC[C@H]3[C@@H](CCC4C(=O)C(=O)CC[C@@H]43)[C@@H]1CC[C@@H]2O)C(F)(F)C(F)(F)F
InChIInChI=1S/C21H27F5O3/c1-10(20(22,23)21(24,25)26)19-9-8-12-11-4-6-16(27)18(29)14(11)3-2-13(12)15(19)5-7-17(19)28/h10-15,17,28H,2-9H2,1H3/t10?,11-,12-,13-,14?,15+,17+,19?/m1/s1
InChIKeyUXRBJBDRBVUCPR-XCHBLJTKSA-N
MW422.43 g/mol
LogP4.56
Rot. Bonds2

About (8R,9S,10R,14S,17S)-17-hydroxy-13-(3,3,4,4,4-pentafluorobutan-2-yl)-1,2,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4-dione

(8R,9S,10R,14S,17S)-17-hydroxy-13-(3,3,4,4,4-pentafluorobutan-2-yl)-1,2,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4-dione (PubChem CID 91354057) has the molecular formula C21H27F5O3 and a molecular weight of 422.43 g/mol. Its IUPAC name is (8R,9S,10R,14S,17S)-17-hydroxy-13-(3,3,4,4,4-pentafluorobutan-2-yl)-1,2,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4-dione.

Molecular Properties

Compound Name(8R,9S,10R,14S,17S)-17-hydroxy-13-(3,3,4,4,4-pentafluorobutan-2-yl)-1,2,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4-dione
PubChem CID91354057
Molecular FormulaC21H27F5O3
Molecular Weight422.43 g/mol
Exact Mass422.19
IUPAC Name(8R,9S,10R,14S,17S)-17-hydroxy-13-(3,3,4,4,4-pentafluorobutan-2-yl)-1,2,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4-dione
SMILESCC(C12CC[C@H]3[C@@H](CCC4C(=O)C(=O)CC[C@@H]43)[C@@H]1CC[C@@H]2O)C(F)(F)C(F)(F)F
InChIInChI=1S/C21H27F5O3/c1-10(20(22,23)21(24,25)26)19-9-8-12-11-4-6-16(27)18(29)14(11)3-2-13(12)15(19)5-7-17(19)28/h10-15,17,28H,2-9H2,1H3/t10?,11-,12-,13-,14?,15+,17+,19?/m1/s1
InChIKeyUXRBJBDRBVUCPR-XCHBLJTKSA-N
XLogP4.56
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.43
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze (8R,9S,10R,14S,17S)-17-hydroxy-13-(3,3,4,4,4-pentafluorobutan-2-yl)-1,2,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4-dione with MolForge

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Related Compounds

CID 86602195
CID 86602195
4,17-dihydroxy-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 14299614
(8S,9S,10S,13S,14R,17S)-4-bromo-17-hydroxy-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 125124419
(8R,9S,10R,14S)-4-bromo-13-(3,3,4,4,4-pentafluoro-1-hydroxybutan-2-yl)-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 90850558
ethane;17-hydroxy-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 157026706
(8R,9S,13R,14S)-13-(difluoromethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 154329064
(5S,8S,9R,10R,13S,14S,17R)-17-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 124911649
(8R,9R,10S,13S,14S,17S)-17-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 18647774
(8R,9S,10S,13S,14S,17R)-17-hydroxy-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11875292
(8R,9S,10R,13S,14R,17R)-17-hydroxy-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 7048586
(8R,9R,10S,13S,14S)-17-hydroxy-10-(hydroxymethyl)-13-methyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,4-dione
CID 57008061
(2R)-17-hydroxy-2,13-dimethyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 14170

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,14S,17S)-17-hydroxy-13-(3,3,4,4,4-pentafluorobutan-2-yl)-1,2,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4-dione?
The IUPAC name of (8R,9S,10R,14S,17S)-17-hydroxy-13-(3,3,4,4,4-pentafluorobutan-2-yl)-1,2,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4-dione (CID 91354057) is (8R,9S,10R,14S,17S)-17-hydroxy-13-(3,3,4,4,4-pentafluorobutan-2-yl)-1,2,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4-dione.
What is the SMILES notation for (8R,9S,10R,14S,17S)-17-hydroxy-13-(3,3,4,4,4-pentafluorobutan-2-yl)-1,2,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4-dione?
The canonical SMILES for (8R,9S,10R,14S,17S)-17-hydroxy-13-(3,3,4,4,4-pentafluorobutan-2-yl)-1,2,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4-dione is CC(C12CC[C@H]3[C@@H](CCC4C(=O)C(=O)CC[C@@H]43)[C@@H]1CC[C@@H]2O)C(F)(F)C(F)(F)F.
What is the InChIKey of (8R,9S,10R,14S,17S)-17-hydroxy-13-(3,3,4,4,4-pentafluorobutan-2-yl)-1,2,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4-dione?
The InChIKey is UXRBJBDRBVUCPR-XCHBLJTKSA-N. The full InChI is InChI=1S/C21H27F5O3/c1-10(20(22,23)21(24,25)26)19-9-8-12-11-4-6-16(27)18(29)14(11)3-2-13(12)15(19)5-7-17(19)28/h10-15,17,28H,2-9H2,1H3/t10?,11-,12-,13-,14?,15+,17+,19?/m1/s1.
What are the key properties of (8R,9S,10R,14S,17S)-17-hydroxy-13-(3,3,4,4,4-pentafluorobutan-2-yl)-1,2,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4-dione?
(8R,9S,10R,14S,17S)-17-hydroxy-13-(3,3,4,4,4-pentafluorobutan-2-yl)-1,2,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4-dione has a molecular weight of 422.43 g/mol, XLogP of 4.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,14S,17S)-17-hydroxy-13-(3,3,4,4,4-pentafluorobutan-2-yl)-1,2,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4-dione is sourced from PubChem (CID 91354057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).