(8S,9R,10R,13S,14S)-11,17-dihydroxy-10,13-dimethyl-17-(1,1,2,2,2-pentafluoroethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

C21H27F5O3 — CID 87879910

IUPAC(8S,9R,10R,13S,14S)-11,17-dihydroxy-10,13-dimethyl-17-(1,1,2,2,2-pentafluoroethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESC[C@]12CCC(=O)C=C1CC[C@@H]1[C@H]2C(O)C[C@@]2(C)[C@H]1CCC2(O)C(F)(F)C(F)(F)F
InChIInChI=1S/C21H27F5O3/c1-17-7-5-12(27)9-11(17)3-4-13-14-6-8-19(29,20(22,23)21(24,25)26)18(14,2)10-15(28)16(13)17/h9,13-16,28-29H,3-8,10H2,1-2H3/t13-,14-,15?,16-,17-,18-,19?/m0/s1
InChIKeyRKJCSUCKIFGUIR-OEFMGZHFSA-N
MW422.43 g/mol
LogP4.42
Rot. Bonds1

About (8S,9R,10R,13S,14S)-11,17-dihydroxy-10,13-dimethyl-17-(1,1,2,2,2-pentafluoroethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

(8S,9R,10R,13S,14S)-11,17-dihydroxy-10,13-dimethyl-17-(1,1,2,2,2-pentafluoroethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 87879910) has the molecular formula C21H27F5O3 and a molecular weight of 422.43 g/mol. Its IUPAC name is (8S,9R,10R,13S,14S)-11,17-dihydroxy-10,13-dimethyl-17-(1,1,2,2,2-pentafluoroethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,9R,10R,13S,14S)-11,17-dihydroxy-10,13-dimethyl-17-(1,1,2,2,2-pentafluoroethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID87879910
Molecular FormulaC21H27F5O3
Molecular Weight422.43 g/mol
Exact Mass422.19
IUPAC Name(8S,9R,10R,13S,14S)-11,17-dihydroxy-10,13-dimethyl-17-(1,1,2,2,2-pentafluoroethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESC[C@]12CCC(=O)C=C1CC[C@@H]1[C@H]2C(O)C[C@@]2(C)[C@H]1CCC2(O)C(F)(F)C(F)(F)F
InChIInChI=1S/C21H27F5O3/c1-17-7-5-12(27)9-11(17)3-4-13-14-6-8-19(29,20(22,23)21(24,25)26)18(14,2)10-15(28)16(13)17/h9,13-16,28-29H,3-8,10H2,1-2H3/t13-,14-,15?,16-,17-,18-,19?/m0/s1
InChIKeyRKJCSUCKIFGUIR-OEFMGZHFSA-N
XLogP4.42
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.43
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (8S,9R,10R,13S,14S)-11,17-dihydroxy-10,13-dimethyl-17-(1,1,2,2,2-pentafluoroethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(8S,9S,10S,11R,13R,14R,17R)-11,17-dihydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11891534
(8R,9S,10R,11R,13R,14R,17R)-11,17-dihydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11891537
(10R,13S,17R)-17-acetyl-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 42620534
(8R,9R,10R,11R,13R,14R,17S)-17-acetyl-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 124918404
(8S,9S,10R,11R,13S,14R,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
CID 162876529
(8R,9R,10S,11S,13R,14R,17S)-11,17-dihydroxy-10,13-dimethyl-17-prop-1-en-2-yl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 162804837
(8R,9R,10R,11R,13R,14R,17R)-11,17-dihydroxy-10,13-dimethyl-17-prop-1-en-2-yl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 124916747
(10R,11R,13S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 56635598
(8S,10R,11S,13S,14S,17R)-17-[(1R)-1,2-dihydroxyethyl]-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 154825102
(10R,13S,17S)-17-(1,2-dihydroxyethyl)-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 91746426
(8R,9S,10R,13S,14S,17S)-15,17-dihydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 159228833
(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one;hydrochloride
CID 66696733

Frequently Asked Questions

What is the IUPAC name of (8S,9R,10R,13S,14S)-11,17-dihydroxy-10,13-dimethyl-17-(1,1,2,2,2-pentafluoroethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,9R,10R,13S,14S)-11,17-dihydroxy-10,13-dimethyl-17-(1,1,2,2,2-pentafluoroethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one (CID 87879910) is (8S,9R,10R,13S,14S)-11,17-dihydroxy-10,13-dimethyl-17-(1,1,2,2,2-pentafluoroethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,9R,10R,13S,14S)-11,17-dihydroxy-10,13-dimethyl-17-(1,1,2,2,2-pentafluoroethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,9R,10R,13S,14S)-11,17-dihydroxy-10,13-dimethyl-17-(1,1,2,2,2-pentafluoroethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one is C[C@]12CCC(=O)C=C1CC[C@@H]1[C@H]2C(O)C[C@@]2(C)[C@H]1CCC2(O)C(F)(F)C(F)(F)F.
What is the InChIKey of (8S,9R,10R,13S,14S)-11,17-dihydroxy-10,13-dimethyl-17-(1,1,2,2,2-pentafluoroethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is RKJCSUCKIFGUIR-OEFMGZHFSA-N. The full InChI is InChI=1S/C21H27F5O3/c1-17-7-5-12(27)9-11(17)3-4-13-14-6-8-19(29,20(22,23)21(24,25)26)18(14,2)10-15(28)16(13)17/h9,13-16,28-29H,3-8,10H2,1-2H3/t13-,14-,15?,16-,17-,18-,19?/m0/s1.
What are the key properties of (8S,9R,10R,13S,14S)-11,17-dihydroxy-10,13-dimethyl-17-(1,1,2,2,2-pentafluoroethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
(8S,9R,10R,13S,14S)-11,17-dihydroxy-10,13-dimethyl-17-(1,1,2,2,2-pentafluoroethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 422.43 g/mol, XLogP of 4.42, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9R,10R,13S,14S)-11,17-dihydroxy-10,13-dimethyl-17-(1,1,2,2,2-pentafluoroethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 87879910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).