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

C23H30F2O2 — CID 57187133

IUPAC(8R,9S,10R,13S,14S)-13-[2-(difluoromethyl)-5-hydroxypent-3-ynyl]-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESO=C1C=C2CC[C@@H]3[C@H](CC[C@]4(CC(C#CCO)C(F)F)CCC[C@@H]34)[C@H]2CC1
InChIInChI=1S/C23H30F2O2/c24-22(25)16(3-2-12-26)14-23-10-1-4-21(23)20-7-5-15-13-17(27)6-8-18(15)19(20)9-11-23/h13,16,18-22,26H,1,4-12,14H2/t16?,18-,19+,20+,21-,23-/m0/s1
InChIKeyVJCNKNVWWHHDCI-XMSLIMPZSA-N
MW376.49 g/mol
LogP4.77
Rot. Bonds3

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

(8R,9S,10R,13S,14S)-13-[2-(difluoromethyl)-5-hydroxypent-3-ynyl]-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 57187133) has the molecular formula C23H30F2O2 and a molecular weight of 376.49 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S)-13-[2-(difluoromethyl)-5-hydroxypent-3-ynyl]-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8R,9S,10R,13S,14S)-13-[2-(difluoromethyl)-5-hydroxypent-3-ynyl]-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID57187133
Molecular FormulaC23H30F2O2
Molecular Weight376.49 g/mol
Exact Mass376.22
IUPAC Name(8R,9S,10R,13S,14S)-13-[2-(difluoromethyl)-5-hydroxypent-3-ynyl]-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESO=C1C=C2CC[C@@H]3[C@H](CC[C@]4(CC(C#CCO)C(F)F)CCC[C@@H]34)[C@H]2CC1
InChIInChI=1S/C23H30F2O2/c24-22(25)16(3-2-12-26)14-23-10-1-4-21(23)20-7-5-15-13-17(27)6-8-18(15)19(20)9-11-23/h13,16,18-22,26H,1,4-12,14H2/t16?,18-,19+,20+,21-,23-/m0/s1
InChIKeyVJCNKNVWWHHDCI-XMSLIMPZSA-N
XLogP4.77
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(8S,9S,10R,13S,14S,17S)-17-(3-hydroxyprop-1-ynyl)-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 57177214
(8R,9S,10R,13S,14R,17S)-17-hydroxy-17-[4-[(8S,9S,10S,13S,14S,17R)-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]buta-1,3-diynyl]-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 125125214
(8R,9R,10R,13S,14R)-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 6545378
(8S,9R,10S,13R,14R)-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 7213685
(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
13,17-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17-carbonitrile
CID 91511647
(8R,9S,10R,13R,14R,17R)-17-acetyl-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 125027643
(10R,13S)-13-methyl-17-methylidene-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 54181393
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,10R,13S,14S)-13-ethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 10379264
(8R,9S,10R,13S,14S,17S)-17-hydroxy-17-(2-iodoethynyl)-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 70475653

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S)-13-[2-(difluoromethyl)-5-hydroxypent-3-ynyl]-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (8R,9S,10R,13S,14S)-13-[2-(difluoromethyl)-5-hydroxypent-3-ynyl]-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one (CID 57187133) is (8R,9S,10R,13S,14S)-13-[2-(difluoromethyl)-5-hydroxypent-3-ynyl]-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8R,9S,10R,13S,14S)-13-[2-(difluoromethyl)-5-hydroxypent-3-ynyl]-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8R,9S,10R,13S,14S)-13-[2-(difluoromethyl)-5-hydroxypent-3-ynyl]-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one is O=C1C=C2CC[C@@H]3[C@H](CC[C@]4(CC(C#CCO)C(F)F)CCC[C@@H]34)[C@H]2CC1.
What is the InChIKey of (8R,9S,10R,13S,14S)-13-[2-(difluoromethyl)-5-hydroxypent-3-ynyl]-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is VJCNKNVWWHHDCI-XMSLIMPZSA-N. The full InChI is InChI=1S/C23H30F2O2/c24-22(25)16(3-2-12-26)14-23-10-1-4-21(23)20-7-5-15-13-17(27)6-8-18(15)19(20)9-11-23/h13,16,18-22,26H,1,4-12,14H2/t16?,18-,19+,20+,21-,23-/m0/s1.
What are the key properties of (8R,9S,10R,13S,14S)-13-[2-(difluoromethyl)-5-hydroxypent-3-ynyl]-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
(8R,9S,10R,13S,14S)-13-[2-(difluoromethyl)-5-hydroxypent-3-ynyl]-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 376.49 g/mol, XLogP of 4.77, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13S,14S)-13-[2-(difluoromethyl)-5-hydroxypent-3-ynyl]-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 57187133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).