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

C21H28F2O2 — CID 154097865

IUPAC(7S,8R,9S,10R,13S,14S)-7-(difluoromethyl)-3-ethoxy-13-methyl-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
SMILESCCOC1=CC2=C[C@@H](C(F)F)[C@@H]3[C@H](CC[C@]4(C)C(=O)CC[C@@H]34)[C@H]2CC1
InChIInChI=1S/C21H28F2O2/c1-3-25-13-4-5-14-12(10-13)11-16(20(22)23)19-15(14)8-9-21(2)17(19)6-7-18(21)24/h10-11,14-17,19-20H,3-9H2,1-2H3/t14-,15+,16+,17-,19-,21-/m0/s1
InChIKeyVUPWGBCQVIXXOV-QYNIMHRHSA-N
MW350.45 g/mol
LogP5.15
Rot. Bonds3

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

(7S,8R,9S,10R,13S,14S)-7-(difluoromethyl)-3-ethoxy-13-methyl-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one (PubChem CID 154097865) has the molecular formula C21H28F2O2 and a molecular weight of 350.45 g/mol. Its IUPAC name is (7S,8R,9S,10R,13S,14S)-7-(difluoromethyl)-3-ethoxy-13-methyl-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(7S,8R,9S,10R,13S,14S)-7-(difluoromethyl)-3-ethoxy-13-methyl-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
PubChem CID154097865
Molecular FormulaC21H28F2O2
Molecular Weight350.45 g/mol
Exact Mass350.21
IUPAC Name(7S,8R,9S,10R,13S,14S)-7-(difluoromethyl)-3-ethoxy-13-methyl-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
SMILESCCOC1=CC2=C[C@@H](C(F)F)[C@@H]3[C@H](CC[C@]4(C)C(=O)CC[C@@H]34)[C@H]2CC1
InChIInChI=1S/C21H28F2O2/c1-3-25-13-4-5-14-12(10-13)11-16(20(22)23)19-15(14)8-9-21(2)17(19)6-7-18(21)24/h10-11,14-17,19-20H,3-9H2,1-2H3/t14-,15+,16+,17-,19-,21-/m0/s1
InChIKeyVUPWGBCQVIXXOV-QYNIMHRHSA-N
XLogP5.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.45
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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Related Compounds

(1'R,5'S,8R,9S,13S,14S)-3-ethoxy-13-methylspiro[1,2,7,8,9,10,11,12,14,15-decahydrocyclopenta[a]phenanthrene-16,6'-bicyclo[3.1.0]hexane]-17-one
CID 10883074
(8S,9S,10R,11S,13S)-3-ethoxy-11-hydroxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
CID 70889173
(8S,9R,10R,13S,14S)-3-ethoxy-11-hydroxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
CID 69264506
[(8R,9S,10R,13R,14R,17R)-3-ethoxy-13,17-dimethyl-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 125124475
3-ethoxy-10,13-dimethyl-6-(triazol-1-yl)-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
CID 77405776
(8S,9S,13S,14R)-3-ethoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 51676413
3-methoxy-7,13-dimethyl-4,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 21492238
(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,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
(8R,9S,13S,14S)-1,3-diethoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 22803858
1,1-diethoxyethane;ethene;(8R,9S,13S,14S)-3-ethoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 70613159
(8R,9S,10R,13S,14S)-6,13-dimethyl-1,2,4,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 57285754

Frequently Asked Questions

What is the IUPAC name of (7S,8R,9S,10R,13S,14S)-7-(difluoromethyl)-3-ethoxy-13-methyl-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of (7S,8R,9S,10R,13S,14S)-7-(difluoromethyl)-3-ethoxy-13-methyl-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one (CID 154097865) is (7S,8R,9S,10R,13S,14S)-7-(difluoromethyl)-3-ethoxy-13-methyl-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (7S,8R,9S,10R,13S,14S)-7-(difluoromethyl)-3-ethoxy-13-methyl-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for (7S,8R,9S,10R,13S,14S)-7-(difluoromethyl)-3-ethoxy-13-methyl-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one is CCOC1=CC2=C[C@@H](C(F)F)[C@@H]3[C@H](CC[C@]4(C)C(=O)CC[C@@H]34)[C@H]2CC1.
What is the InChIKey of (7S,8R,9S,10R,13S,14S)-7-(difluoromethyl)-3-ethoxy-13-methyl-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one?
The InChIKey is VUPWGBCQVIXXOV-QYNIMHRHSA-N. The full InChI is InChI=1S/C21H28F2O2/c1-3-25-13-4-5-14-12(10-13)11-16(20(22)23)19-15(14)8-9-21(2)17(19)6-7-18(21)24/h10-11,14-17,19-20H,3-9H2,1-2H3/t14-,15+,16+,17-,19-,21-/m0/s1.
What are the key properties of (7S,8R,9S,10R,13S,14S)-7-(difluoromethyl)-3-ethoxy-13-methyl-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one?
(7S,8R,9S,10R,13S,14S)-7-(difluoromethyl)-3-ethoxy-13-methyl-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one has a molecular weight of 350.45 g/mol, XLogP of 5.15, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,8R,9S,10R,13S,14S)-7-(difluoromethyl)-3-ethoxy-13-methyl-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 154097865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).