(13S)-13-methyl-3-(oxan-2-yloxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

C23H30O3 — CID 53380947

IUPAC(13S)-13-methyl-3-(oxan-2-yloxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESC[C@]12CCC3c4ccc(OC5CCCCO5)cc4CCC3C1CCC2=O
InChIInChI=1S/C23H30O3/c1-23-12-11-18-17-8-6-16(26-22-4-2-3-13-25-22)14-15(17)5-7-19(18)20(23)9-10-21(23)24/h6,8,14,18-20,22H,2-5,7,9-13H2,1H3/t18?,19?,20?,22?,23-/m0/s1
InChIKeyQOSNUXWKMAFZHA-PSWFRXAUSA-N
MW354.49 g/mol
LogP5.02
Rot. Bonds2

About (13S)-13-methyl-3-(oxan-2-yloxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

(13S)-13-methyl-3-(oxan-2-yloxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (PubChem CID 53380947) has the molecular formula C23H30O3 and a molecular weight of 354.49 g/mol. Its IUPAC name is (13S)-13-methyl-3-(oxan-2-yloxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(13S)-13-methyl-3-(oxan-2-yloxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
PubChem CID53380947
Molecular FormulaC23H30O3
Molecular Weight354.49 g/mol
Exact Mass354.22
IUPAC Name(13S)-13-methyl-3-(oxan-2-yloxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESC[C@]12CCC3c4ccc(OC5CCCCO5)cc4CCC3C1CCC2=O
InChIInChI=1S/C23H30O3/c1-23-12-11-18-17-8-6-16(26-22-4-2-3-13-25-22)14-15(17)5-7-19(18)20(23)9-10-21(23)24/h6,8,14,18-20,22H,2-5,7,9-13H2,1H3/t18?,19?,20?,22?,23-/m0/s1
InChIKeyQOSNUXWKMAFZHA-PSWFRXAUSA-N
XLogP5.02
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.49
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (8R,9S,13S,14S)-13-methyl-3-(oxan-2-yloxy)-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-16-carboxylate
CID 91156967
13-methyl-3-(trifluoromethoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 77305133
(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
(8R,9S,13S,14S)-2-(5-bromopentyl)-13-methyl-3-(oxan-2-yloxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 54423622
(8R,9S,13S,14S)-3-[fluoro(fluoro)methoxy]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 172516404
(8R,9S,13S,14S)-3-(fluoromethoxy)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 90272038
(13S)-3-[2-[[dimethyl-[2-methyl-1-[[(13S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]propan-2-yl]silyl]oxy-dimethylsilyl]-2-methylpropoxy]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 66960288
[(13S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 6710682
(8S,13S,14S)-13-methyl-3-(oxan-2-yloxy)-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one
CID 15307277
(13S)-13-methyl-3-prop-2-enoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 19590392
(8S,9R,13S,14S)-3-(2-aminoethoxy)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 98010354
2-[[(8R,9S,13S,14S,17S)-13-methyl-3-(oxan-2-yloxy)-17-pent-1-ynyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]oxy]oxane
CID 10744192

Frequently Asked Questions

What is the IUPAC name of (13S)-13-methyl-3-(oxan-2-yloxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of (13S)-13-methyl-3-(oxan-2-yloxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (CID 53380947) is (13S)-13-methyl-3-(oxan-2-yloxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (13S)-13-methyl-3-(oxan-2-yloxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for (13S)-13-methyl-3-(oxan-2-yloxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is C[C@]12CCC3c4ccc(OC5CCCCO5)cc4CCC3C1CCC2=O.
What is the InChIKey of (13S)-13-methyl-3-(oxan-2-yloxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The InChIKey is QOSNUXWKMAFZHA-PSWFRXAUSA-N. The full InChI is InChI=1S/C23H30O3/c1-23-12-11-18-17-8-6-16(26-22-4-2-3-13-25-22)14-15(17)5-7-19(18)20(23)9-10-21(23)24/h6,8,14,18-20,22H,2-5,7,9-13H2,1H3/t18?,19?,20?,22?,23-/m0/s1.
What are the key properties of (13S)-13-methyl-3-(oxan-2-yloxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
(13S)-13-methyl-3-(oxan-2-yloxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one has a molecular weight of 354.49 g/mol, XLogP of 5.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (13S)-13-methyl-3-(oxan-2-yloxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 53380947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).