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

C19H28N2O4 — CID 163818076

IUPAC(13S)-3,3-diaminooxy-13-ethyl-2,4,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-11,17-dione
SMILESCC[C@]12CC(=O)C3C4CCC(ON)(ON)CC4=CCC3C1CCC2=O
InChIInChI=1S/C19H28N2O4/c1-2-18-10-15(22)17-12-7-8-19(24-20,25-21)9-11(12)3-4-13(17)14(18)5-6-16(18)23/h3,12-14,17H,2,4-10,20-21H2,1H3/t12?,13?,14?,17?,18-/m0/s1
InChIKeyNTAMAUFJRFYIMY-NHTVISPTSA-N
MW348.44 g/mol
LogP2.17
Rot. Bonds3

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

(13S)-3,3-diaminooxy-13-ethyl-2,4,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-11,17-dione (PubChem CID 163818076) has the molecular formula C19H28N2O4 and a molecular weight of 348.44 g/mol. Its IUPAC name is (13S)-3,3-diaminooxy-13-ethyl-2,4,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-11,17-dione.

Molecular Properties

Compound Name(13S)-3,3-diaminooxy-13-ethyl-2,4,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-11,17-dione
PubChem CID163818076
Molecular FormulaC19H28N2O4
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC Name(13S)-3,3-diaminooxy-13-ethyl-2,4,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-11,17-dione
SMILESCC[C@]12CC(=O)C3C4CCC(ON)(ON)CC4=CCC3C1CCC2=O
InChIInChI=1S/C19H28N2O4/c1-2-18-10-15(22)17-12-7-8-19(24-20,25-21)9-11(12)3-4-13(17)14(18)5-6-16(18)23/h3,12-14,17H,2,4-10,20-21H2,1H3/t12?,13?,14?,17?,18-/m0/s1
InChIKeyNTAMAUFJRFYIMY-NHTVISPTSA-N
XLogP2.17
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(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
(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
13-ethyl-3-methoxy-10-methyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
CID 123882129
(3aS,9aS,9bS)-3a-ethyl-1,2,4,5,8,9,9a,9b-octahydrocyclopenta[a]naphthalene-3,7-dione
CID 10443950
(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
(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
[(8R,9R,10S,13S,14S)-13-methyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-10-yl]methyl acetate
CID 70605254
(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

Frequently Asked Questions

What is the IUPAC name of (13S)-3,3-diaminooxy-13-ethyl-2,4,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-11,17-dione?
The IUPAC name of (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) is (13S)-3,3-diaminooxy-13-ethyl-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)-3,3-diaminooxy-13-ethyl-2,4,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-11,17-dione?
The canonical SMILES for (13S)-3,3-diaminooxy-13-ethyl-2,4,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-11,17-dione is CC[C@]12CC(=O)C3C4CCC(ON)(ON)CC4=CCC3C1CCC2=O.
What is the InChIKey of (13S)-3,3-diaminooxy-13-ethyl-2,4,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-11,17-dione?
The InChIKey is NTAMAUFJRFYIMY-NHTVISPTSA-N. The full InChI is InChI=1S/C19H28N2O4/c1-2-18-10-15(22)17-12-7-8-19(24-20,25-21)9-11(12)3-4-13(17)14(18)5-6-16(18)23/h3,12-14,17H,2,4-10,20-21H2,1H3/t12?,13?,14?,17?,18-/m0/s1.
What are the key properties of (13S)-3,3-diaminooxy-13-ethyl-2,4,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-11,17-dione?
(13S)-3,3-diaminooxy-13-ethyl-2,4,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-11,17-dione has a molecular weight of 348.44 g/mol, XLogP of 2.17, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (13S)-3,3-diaminooxy-13-ethyl-2,4,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-11,17-dione is sourced from PubChem (CID 163818076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).