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

C23H29FO2 — CID 70478674

IUPAC(7R,8S,9S,10R,11E,13S,14S,17S)-11-(fluoromethylidene)-17-hydroxy-7,13-dimethyl-17-prop-1-ynyl-2,6,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCC#C[C@]1(O)CC[C@H]2[C@H]3[C@H](/C(=C/F)C[C@@]21C)[C@H]1CCC(=O)C=C1C[C@H]3C
InChIInChI=1S/C23H29FO2/c1-4-8-23(26)9-7-19-20-14(2)10-15-11-17(25)5-6-18(15)21(20)16(13-24)12-22(19,23)3/h11,13-14,18-21,26H,5-7,9-10,12H2,1-3H3/b16-13+/t14-,18+,19+,20+,21-,22+,23+/m1/s1
InChIKeyORCODYUXLMLCIH-IFHLCMOQSA-N
MW356.48 g/mol
LogP4.59
Rot. Bonds

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

(7R,8S,9S,10R,11E,13S,14S,17S)-11-(fluoromethylidene)-17-hydroxy-7,13-dimethyl-17-prop-1-ynyl-2,6,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 70478674) has the molecular formula C23H29FO2 and a molecular weight of 356.48 g/mol. Its IUPAC name is (7R,8S,9S,10R,11E,13S,14S,17S)-11-(fluoromethylidene)-17-hydroxy-7,13-dimethyl-17-prop-1-ynyl-2,6,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(7R,8S,9S,10R,11E,13S,14S,17S)-11-(fluoromethylidene)-17-hydroxy-7,13-dimethyl-17-prop-1-ynyl-2,6,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID70478674
Molecular FormulaC23H29FO2
Molecular Weight356.48 g/mol
Exact Mass356.22
IUPAC Name(7R,8S,9S,10R,11E,13S,14S,17S)-11-(fluoromethylidene)-17-hydroxy-7,13-dimethyl-17-prop-1-ynyl-2,6,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCC#C[C@]1(O)CC[C@H]2[C@H]3[C@H](/C(=C/F)C[C@@]21C)[C@H]1CCC(=O)C=C1C[C@H]3C
InChIInChI=1S/C23H29FO2/c1-4-8-23(26)9-7-19-20-14(2)10-15-11-17(25)5-6-18(15)21(20)16(13-24)12-22(19,23)3/h11,13-14,18-21,26H,5-7,9-10,12H2,1-3H3/b16-13+/t14-,18+,19+,20+,21-,22+,23+/m1/s1
InChIKeyORCODYUXLMLCIH-IFHLCMOQSA-N
XLogP4.59
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.48
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Related Compounds

(8S,9S,10R,11E,13S,14S,17S)-11-(fluoromethylidene)-13-methyl-17-prop-1-ynyl-1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 70478112
(7R,8S,9R,10R,13S,14R,17R)-17-ethynyl-17-hydroxy-7,13-dimethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 124918258
(7R,8R,9S,10R,13S,14S,17S)-17-azido-17-hydroxy-7,13-dimethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 164781690
(Z)-3-[(7S,8R,9S,10R,13S,14S,17R)-17-hydroxy-7,13-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]prop-2-enoic acid
CID 66868309
(8R,9S,10R,11S,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 67749889
(8R,9S,10R,11S,13S,14S,17R)-17-ethynyl-17-hydroxy-11,13-dimethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 22803981
(1R,2S,4R,10R,11R,12S,14S,15S,18S)-12-ethynyl-15-hydroxy-14-methyl-15-prop-1-ynyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one
CID 18634994
(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
(13S,17S)-17-but-3-en-1-ynyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 164781681
(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
(8R,9S,13S,14S,17S)-17-buta-1,3-diynyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 118796854
(8R,9S,10R,13S,14S,17S)-17-[(1R)-1-hydroxybut-3-enyl]-7,13-dimethyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 70215900

Frequently Asked Questions

What is the IUPAC name of (7R,8S,9S,10R,11E,13S,14S,17S)-11-(fluoromethylidene)-17-hydroxy-7,13-dimethyl-17-prop-1-ynyl-2,6,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (7R,8S,9S,10R,11E,13S,14S,17S)-11-(fluoromethylidene)-17-hydroxy-7,13-dimethyl-17-prop-1-ynyl-2,6,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one (CID 70478674) is (7R,8S,9S,10R,11E,13S,14S,17S)-11-(fluoromethylidene)-17-hydroxy-7,13-dimethyl-17-prop-1-ynyl-2,6,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (7R,8S,9S,10R,11E,13S,14S,17S)-11-(fluoromethylidene)-17-hydroxy-7,13-dimethyl-17-prop-1-ynyl-2,6,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (7R,8S,9S,10R,11E,13S,14S,17S)-11-(fluoromethylidene)-17-hydroxy-7,13-dimethyl-17-prop-1-ynyl-2,6,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one is CC#C[C@]1(O)CC[C@H]2[C@H]3[C@H](/C(=C/F)C[C@@]21C)[C@H]1CCC(=O)C=C1C[C@H]3C.
What is the InChIKey of (7R,8S,9S,10R,11E,13S,14S,17S)-11-(fluoromethylidene)-17-hydroxy-7,13-dimethyl-17-prop-1-ynyl-2,6,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is ORCODYUXLMLCIH-IFHLCMOQSA-N. The full InChI is InChI=1S/C23H29FO2/c1-4-8-23(26)9-7-19-20-14(2)10-15-11-17(25)5-6-18(15)21(20)16(13-24)12-22(19,23)3/h11,13-14,18-21,26H,5-7,9-10,12H2,1-3H3/b16-13+/t14-,18+,19+,20+,21-,22+,23+/m1/s1.
What are the key properties of (7R,8S,9S,10R,11E,13S,14S,17S)-11-(fluoromethylidene)-17-hydroxy-7,13-dimethyl-17-prop-1-ynyl-2,6,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
(7R,8S,9S,10R,11E,13S,14S,17S)-11-(fluoromethylidene)-17-hydroxy-7,13-dimethyl-17-prop-1-ynyl-2,6,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 356.48 g/mol, XLogP of 4.59, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8S,9S,10R,11E,13S,14S,17S)-11-(fluoromethylidene)-17-hydroxy-7,13-dimethyl-17-prop-1-ynyl-2,6,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 70478674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).