(13S)-13-ethyl-3,3-dihydroxy-2,4,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-11,17-dione

C19H26O4 — CID 122500241

IUPAC(13S)-13-ethyl-3,3-dihydroxy-2,4,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-11,17-dione
SMILESCC[C@]12CC(=O)C3C4CCC(O)(O)CC4=CCC3C1CCC2=O
InChIInChI=1S/C19H26O4/c1-2-18-10-15(20)17-12-7-8-19(22,23)9-11(12)3-4-13(17)14(18)5-6-16(18)21/h3,12-14,17,22-23H,2,4-10H2,1H3/t12?,13?,14?,17?,18-/m0/s1
InChIKeyKPJGCIPTOAWBKM-NHTVISPTSA-N
MW318.41 g/mol
LogP2.38
Rot. Bonds1

About (13S)-13-ethyl-3,3-dihydroxy-2,4,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-11,17-dione

(13S)-13-ethyl-3,3-dihydroxy-2,4,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-11,17-dione (PubChem CID 122500241) has the molecular formula C19H26O4 and a molecular weight of 318.41 g/mol. Its IUPAC name is (13S)-13-ethyl-3,3-dihydroxy-2,4,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-11,17-dione.

Molecular Properties

Compound Name(13S)-13-ethyl-3,3-dihydroxy-2,4,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-11,17-dione
PubChem CID122500241
Molecular FormulaC19H26O4
Molecular Weight318.41 g/mol
Exact Mass318.18
IUPAC Name(13S)-13-ethyl-3,3-dihydroxy-2,4,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-11,17-dione
SMILESCC[C@]12CC(=O)C3C4CCC(O)(O)CC4=CCC3C1CCC2=O
InChIInChI=1S/C19H26O4/c1-2-18-10-15(20)17-12-7-8-19(22,23)9-11(12)3-4-13(17)14(18)5-6-16(18)21/h3,12-14,17,22-23H,2,4-10H2,1H3/t12?,13?,14?,17?,18-/m0/s1
InChIKeyKPJGCIPTOAWBKM-NHTVISPTSA-N
XLogP2.38
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(13S)-3,3-diaminooxy-13-ethyl-2,4,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-11,17-dione
CID 163818076
(8S,9S,10R,13S,14S)-13-ethyl-2,4,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,11,17-trione
CID 56990859
(8'R,10'S,13'S)-13'-ethylspiro[1,3-dithiolane-2,3'-2,6,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-11',17'-dione
CID 166716221
(8S,9S,10R,13S,14S)-13-ethyl-17-(4-methoxyphenyl)spiro[1,2,4,7,8,9,10,12,14,15-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-11-one
CID 10972123
(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
(3aS,9aS,9bS)-3a-ethyl-1,2,4,5,8,9,9a,9b-octahydrocyclopenta[a]naphthalene-3,7-dione
CID 10443950
(8S,9S,10R,11S,13S,14S)-13-ethyl-11-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 15765686
(8S,9S,11R,13S,14S)-13-ethyl-11-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 10946592
(13'S)-13'-ethyl-11'-hydroxy-11'-(sulfanylmethyl)spiro[1,3-dithiolane-2,3'-2,6,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one
CID 138501816
13-ethyl-3-methoxy-10-methyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
CID 123882129
(8S,9R,10S,13S,14S)-13-ethyl-10,11-dihydroxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 68854765
(8R,9S,10R,13S,14S)-13-ethyl-9,11-ditritio-2,6,7,8,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 10401982

Frequently Asked Questions

What is the IUPAC name of (13S)-13-ethyl-3,3-dihydroxy-2,4,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-11,17-dione?
The IUPAC name of (13S)-13-ethyl-3,3-dihydroxy-2,4,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-11,17-dione (CID 122500241) is (13S)-13-ethyl-3,3-dihydroxy-2,4,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-11,17-dione.
What is the SMILES notation for (13S)-13-ethyl-3,3-dihydroxy-2,4,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-11,17-dione?
The canonical SMILES for (13S)-13-ethyl-3,3-dihydroxy-2,4,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-11,17-dione is CC[C@]12CC(=O)C3C4CCC(O)(O)CC4=CCC3C1CCC2=O.
What is the InChIKey of (13S)-13-ethyl-3,3-dihydroxy-2,4,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-11,17-dione?
The InChIKey is KPJGCIPTOAWBKM-NHTVISPTSA-N. The full InChI is InChI=1S/C19H26O4/c1-2-18-10-15(20)17-12-7-8-19(22,23)9-11(12)3-4-13(17)14(18)5-6-16(18)21/h3,12-14,17,22-23H,2,4-10H2,1H3/t12?,13?,14?,17?,18-/m0/s1.
What are the key properties of (13S)-13-ethyl-3,3-dihydroxy-2,4,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-11,17-dione?
(13S)-13-ethyl-3,3-dihydroxy-2,4,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-11,17-dione has a molecular weight of 318.41 g/mol, XLogP of 2.38, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (13S)-13-ethyl-3,3-dihydroxy-2,4,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-11,17-dione is sourced from PubChem (CID 122500241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).