4-[[(5R,8S,9S,10S,13R,14S)-10,13-dimethyl-17-oxo-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-ylidene]methyl]-N-hydroxybenzeneamine oxide

C26H35NO3 — CID 163146580

IUPAC4-[[(5R,8S,9S,10S,13R,14S)-10,13-dimethyl-17-oxo-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-ylidene]methyl]-N-hydroxybenzeneamine oxide
SMILESC[C@]12CCCC[C@@H]1CC[C@H]1[C@@H]2CC[C@@]2(C)C(=O)C(=Cc3ccc([NH+]([O-])O)cc3)C[C@@H]12
InChIInChI=1S/C26H35NO3/c1-25-13-4-3-5-19(25)8-11-21-22(25)12-14-26(2)23(21)16-18(24(26)28)15-17-6-9-20(10-7-17)27(29)30/h6-7,9-10,15,19,21-23,27,29H,3-5,8,11-14,16H2,1-2H3/t19-,21+,22+,23+,25+,26-/m1/s1
InChIKeyLVADYPQOWXTZKX-GQOXXRCZSA-N
MW409.57 g/mol
LogP5.09
Rot. Bonds2

About 4-[[(5R,8S,9S,10S,13R,14S)-10,13-dimethyl-17-oxo-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-ylidene]methyl]-N-hydroxybenzeneamine oxide

4-[[(5R,8S,9S,10S,13R,14S)-10,13-dimethyl-17-oxo-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-ylidene]methyl]-N-hydroxybenzeneamine oxide (PubChem CID 163146580) has the molecular formula C26H35NO3 and a molecular weight of 409.57 g/mol. Its IUPAC name is 4-[[(5R,8S,9S,10S,13R,14S)-10,13-dimethyl-17-oxo-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-ylidene]methyl]-N-hydroxybenzeneamine oxide.

Molecular Properties

Compound Name4-[[(5R,8S,9S,10S,13R,14S)-10,13-dimethyl-17-oxo-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-ylidene]methyl]-N-hydroxybenzeneamine oxide
PubChem CID163146580
Molecular FormulaC26H35NO3
Molecular Weight409.57 g/mol
Exact Mass409.26
IUPAC Name4-[[(5R,8S,9S,10S,13R,14S)-10,13-dimethyl-17-oxo-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-ylidene]methyl]-N-hydroxybenzeneamine oxide
SMILESC[C@]12CCCC[C@@H]1CC[C@H]1[C@@H]2CC[C@@]2(C)C(=O)C(=Cc3ccc([NH+]([O-])O)cc3)C[C@@H]12
InChIInChI=1S/C26H35NO3/c1-25-13-4-3-5-19(25)8-11-21-22(25)12-14-26(2)23(21)16-18(24(26)28)15-17-6-9-20(10-7-17)27(29)30/h6-7,9-10,15,19,21-23,27,29H,3-5,8,11-14,16H2,1-2H3/t19-,21+,22+,23+,25+,26-/m1/s1
InChIKeyLVADYPQOWXTZKX-GQOXXRCZSA-N
XLogP5.09
TPSA64.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.57
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[[(5R,8S,9S,10S,13R,14S)-10,13-dimethyl-17-oxo-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-ylidene]methyl]-N-hydroxybenzeneamine oxide with MolForge

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Related Compounds

(5R,8S,9R,10S,13S,14S,16E)-16-[(4-bromophenyl)methylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 124897207
(8R,10S,13S)-16-benzylidene-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 71964066
(5S,8S,9R,10S,13R,14R,16E)-10,13-dimethyl-16-[(4-nitrophenyl)methylidene]-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 124898874
(5S,8R,9S,10S,13S,14R,16E)-16-[(4-methoxyphenyl)methylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 51426752
(5R,8S,9R,10R,13S,14R,16E)-10,13-dimethyl-16-[[4-(trifluoromethyl)phenyl]methylidene]-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 124916470
(5R,8S,9R,10S,13S,14R,16Z)-16-[(4-ethoxyphenyl)methylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 124903344
(5S,8R,9S,10S,13R,14R,16E)-10,13-dimethyl-16-(1H-pyrrol-2-ylmethylidene)-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 11895966
(5R,8S,9R,10S,13S,14R,16E)-16-[(2-chlorophenyl)methylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 11891900
(5S,8S,9R,10S,13R,14R,16E)-16-[(2-fluorophenyl)methylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 124897762
(5R,8R,9S,10S,13S,14S,16Z)-10,13-dimethyl-16-(thiophen-2-ylmethylidene)-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 22305477
(5R,8S,9R,10S,13S,14R,16E)-16-[(2-fluorophenyl)methylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 124764937
(5R,8R,9R,10S,13S,14S,16E)-10,13-dimethyl-16-(thiophen-2-ylmethylidene)-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 124897844

Frequently Asked Questions

What is the IUPAC name of 4-[[(5R,8S,9S,10S,13R,14S)-10,13-dimethyl-17-oxo-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-ylidene]methyl]-N-hydroxybenzeneamine oxide?
The IUPAC name of 4-[[(5R,8S,9S,10S,13R,14S)-10,13-dimethyl-17-oxo-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-ylidene]methyl]-N-hydroxybenzeneamine oxide (CID 163146580) is 4-[[(5R,8S,9S,10S,13R,14S)-10,13-dimethyl-17-oxo-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-ylidene]methyl]-N-hydroxybenzeneamine oxide.
What is the SMILES notation for 4-[[(5R,8S,9S,10S,13R,14S)-10,13-dimethyl-17-oxo-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-ylidene]methyl]-N-hydroxybenzeneamine oxide?
The canonical SMILES for 4-[[(5R,8S,9S,10S,13R,14S)-10,13-dimethyl-17-oxo-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-ylidene]methyl]-N-hydroxybenzeneamine oxide is C[C@]12CCCC[C@@H]1CC[C@H]1[C@@H]2CC[C@@]2(C)C(=O)C(=Cc3ccc([NH+]([O-])O)cc3)C[C@@H]12.
What is the InChIKey of 4-[[(5R,8S,9S,10S,13R,14S)-10,13-dimethyl-17-oxo-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-ylidene]methyl]-N-hydroxybenzeneamine oxide?
The InChIKey is LVADYPQOWXTZKX-GQOXXRCZSA-N. The full InChI is InChI=1S/C26H35NO3/c1-25-13-4-3-5-19(25)8-11-21-22(25)12-14-26(2)23(21)16-18(24(26)28)15-17-6-9-20(10-7-17)27(29)30/h6-7,9-10,15,19,21-23,27,29H,3-5,8,11-14,16H2,1-2H3/t19-,21+,22+,23+,25+,26-/m1/s1.
What are the key properties of 4-[[(5R,8S,9S,10S,13R,14S)-10,13-dimethyl-17-oxo-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-ylidene]methyl]-N-hydroxybenzeneamine oxide?
4-[[(5R,8S,9S,10S,13R,14S)-10,13-dimethyl-17-oxo-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-ylidene]methyl]-N-hydroxybenzeneamine oxide has a molecular weight of 409.57 g/mol, XLogP of 5.09, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5R,8S,9S,10S,13R,14S)-10,13-dimethyl-17-oxo-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-ylidene]methyl]-N-hydroxybenzeneamine oxide is sourced from PubChem (CID 163146580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).