(8R,9R,10S,13S,14S)-2-(hydroxymethylidene)-10,13-dimethyl-17-(1,1,2,2,2-pentafluoroethyl)-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one

C22H29F5O2 — CID 173240647

IUPAC(8R,9R,10S,13S,14S)-2-(hydroxymethylidene)-10,13-dimethyl-17-(1,1,2,2,2-pentafluoroethyl)-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESC[C@]12CC(=CO)C(=O)CC1CC[C@@H]1[C@H]2CC[C@]2(C)C(C(F)(F)C(F)(F)F)CC[C@@H]12
InChIInChI=1S/C22H29F5O2/c1-19-8-7-16-14(15(19)5-6-18(19)21(23,24)22(25,26)27)4-3-13-9-17(29)12(11-28)10-20(13,16)2/h11,13-16,18,28H,3-10H2,1-2H3/t13?,14-,15-,16+,18?,19-,20-/m0/s1
InChIKeyCJAJTKIQHMXQAR-XLEMMREQSA-N
MW420.46 g/mol
LogP6.46
Rot. Bonds1

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

(8R,9R,10S,13S,14S)-2-(hydroxymethylidene)-10,13-dimethyl-17-(1,1,2,2,2-pentafluoroethyl)-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 173240647) has the molecular formula C22H29F5O2 and a molecular weight of 420.46 g/mol. Its IUPAC name is (8R,9R,10S,13S,14S)-2-(hydroxymethylidene)-10,13-dimethyl-17-(1,1,2,2,2-pentafluoroethyl)-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8R,9R,10S,13S,14S)-2-(hydroxymethylidene)-10,13-dimethyl-17-(1,1,2,2,2-pentafluoroethyl)-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID173240647
Molecular FormulaC22H29F5O2
Molecular Weight420.46 g/mol
Exact Mass420.21
IUPAC Name(8R,9R,10S,13S,14S)-2-(hydroxymethylidene)-10,13-dimethyl-17-(1,1,2,2,2-pentafluoroethyl)-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESC[C@]12CC(=CO)C(=O)CC1CC[C@@H]1[C@H]2CC[C@]2(C)C(C(F)(F)C(F)(F)F)CC[C@@H]12
InChIInChI=1S/C22H29F5O2/c1-19-8-7-16-14(15(19)5-6-18(19)21(23,24)22(25,26)27)4-3-13-9-17(29)12(11-28)10-20(13,16)2/h11,13-16,18,28H,3-10H2,1-2H3/t13?,14-,15-,16+,18?,19-,20-/m0/s1
InChIKeyCJAJTKIQHMXQAR-XLEMMREQSA-N
XLogP6.46
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.46
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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

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Related Compounds

(2Z,5R,8R,9S,10S,13S,14S,17R)-17-hydroxy-2-(hydroxymethylidene)-10,13,17-trimethyl-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 99575088
(2E,5S,8R,9S,10S,13S,14R,17S)-17-hydroxy-2-(hydroxymethylidene)-10,13,17-trimethyl-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 124903414
(2Z)-17-hydroxy-2-(hydroxymethylidene)-10,13,17-trimethyl-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 3034293
(3Z,4aS,4bS,6aS,9Z,10aS,10bR,12aR)-3,9-bis(hydroxymethylidene)-10a,12a-dimethyl-4a,4b,5,6,6a,7,10,10b,11,12-decahydro-4H-naphtho[2,1-f]chromene-2,8-dione
CID 98506199
(2Z,5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2-(hydroxymethylidene)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 101473094
(5S,8R,9S,10S,13S,14S)-17-hydroxy-10,13-dimethyl-2-methylidene-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 22817976
(5R,8R,9S,10S,13S,14S,17S)-17-(1,1-dihydroxyethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 57269447
(2Z)-17-hydroxy-2-(methoxymethylidene)-10,13,17-trimethyl-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 91701109
(5S,8R,10S,13S,14S,17S)-17-(2-hydroxypropan-2-yl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 163858680
(3aR,5aR,6R)-6-hydroxy-3a,5a-dimethyl-3,3b,4,5,6,7,8,8a,8b,9,10,10a-dodecahydro-1H-indeno[5,4-e]inden-2-one
CID 133268894
(5S,8R,9S,10S,13S,14S)-2,16-bis(1,1,1,3,3,3-hexafluoropropan-2-ylidene)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 154287060
2-[(1,3-dimethylpyrazol-4-yl)methylidene]-17-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 71833825

Frequently Asked Questions

What is the IUPAC name of (8R,9R,10S,13S,14S)-2-(hydroxymethylidene)-10,13-dimethyl-17-(1,1,2,2,2-pentafluoroethyl)-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (8R,9R,10S,13S,14S)-2-(hydroxymethylidene)-10,13-dimethyl-17-(1,1,2,2,2-pentafluoroethyl)-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one (CID 173240647) is (8R,9R,10S,13S,14S)-2-(hydroxymethylidene)-10,13-dimethyl-17-(1,1,2,2,2-pentafluoroethyl)-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8R,9R,10S,13S,14S)-2-(hydroxymethylidene)-10,13-dimethyl-17-(1,1,2,2,2-pentafluoroethyl)-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8R,9R,10S,13S,14S)-2-(hydroxymethylidene)-10,13-dimethyl-17-(1,1,2,2,2-pentafluoroethyl)-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one is C[C@]12CC(=CO)C(=O)CC1CC[C@@H]1[C@H]2CC[C@]2(C)C(C(F)(F)C(F)(F)F)CC[C@@H]12.
What is the InChIKey of (8R,9R,10S,13S,14S)-2-(hydroxymethylidene)-10,13-dimethyl-17-(1,1,2,2,2-pentafluoroethyl)-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is CJAJTKIQHMXQAR-XLEMMREQSA-N. The full InChI is InChI=1S/C22H29F5O2/c1-19-8-7-16-14(15(19)5-6-18(19)21(23,24)22(25,26)27)4-3-13-9-17(29)12(11-28)10-20(13,16)2/h11,13-16,18,28H,3-10H2,1-2H3/t13?,14-,15-,16+,18?,19-,20-/m0/s1.
What are the key properties of (8R,9R,10S,13S,14S)-2-(hydroxymethylidene)-10,13-dimethyl-17-(1,1,2,2,2-pentafluoroethyl)-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
(8R,9R,10S,13S,14S)-2-(hydroxymethylidene)-10,13-dimethyl-17-(1,1,2,2,2-pentafluoroethyl)-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 420.46 g/mol, XLogP of 6.46, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9R,10S,13S,14S)-2-(hydroxymethylidene)-10,13-dimethyl-17-(1,1,2,2,2-pentafluoroethyl)-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 173240647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).