(8R,9S,10S,13S,14S,17E)-17-[2-[4-(dimethylamino)phenyl]iminoethylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-one

C29H40N2O — CID 100943426

IUPAC(8R,9S,10S,13S,14S,17E)-17-[2-[4-(dimethylamino)phenyl]iminoethylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-one
SMILESCN(C)c1ccc(/N=C/C=C2/C(=O)C[C@H]3[C@@H]4CCC5CCCC[C@]5(C)[C@H]4CC[C@]23C)cc1
InChIInChI=1S/C29H40N2O/c1-28-16-6-5-7-20(28)8-13-23-24(28)14-17-29(2)25(27(32)19-26(23)29)15-18-30-21-9-11-22(12-10-21)31(3)4/h9-12,15,18,20,23-24,26H,5-8,13-14,16-17,19H2,1-4H3/b25-15-,30-18+/t20?,23-,24+,26+,28+,29-/m1/s1
InChIKeyAFCXNFQIYVHTDD-WKFFNCTKSA-N
MW432.65 g/mol
LogP6.99
Rot. Bonds3

About (8R,9S,10S,13S,14S,17E)-17-[2-[4-(dimethylamino)phenyl]iminoethylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-one

(8R,9S,10S,13S,14S,17E)-17-[2-[4-(dimethylamino)phenyl]iminoethylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-one (PubChem CID 100943426) has the molecular formula C29H40N2O and a molecular weight of 432.65 g/mol. Its IUPAC name is (8R,9S,10S,13S,14S,17E)-17-[2-[4-(dimethylamino)phenyl]iminoethylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-one.

Molecular Properties

Compound Name(8R,9S,10S,13S,14S,17E)-17-[2-[4-(dimethylamino)phenyl]iminoethylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-one
PubChem CID100943426
Molecular FormulaC29H40N2O
Molecular Weight432.65 g/mol
Exact Mass432.31
IUPAC Name(8R,9S,10S,13S,14S,17E)-17-[2-[4-(dimethylamino)phenyl]iminoethylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-one
SMILESCN(C)c1ccc(/N=C/C=C2/C(=O)C[C@H]3[C@@H]4CCC5CCCC[C@]5(C)[C@H]4CC[C@]23C)cc1
InChIInChI=1S/C29H40N2O/c1-28-16-6-5-7-20(28)8-13-23-24(28)14-17-29(2)25(27(32)19-26(23)29)15-18-30-21-9-11-22(12-10-21)31(3)4/h9-12,15,18,20,23-24,26H,5-8,13-14,16-17,19H2,1-4H3/b25-15-,30-18+/t20?,23-,24+,26+,28+,29-/m1/s1
InChIKeyAFCXNFQIYVHTDD-WKFFNCTKSA-N
XLogP6.99
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.65
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (8R,9S,10S,13S,14S,17E)-17-[2-[4-(dimethylamino)phenyl]iminoethylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-one?
The IUPAC name of (8R,9S,10S,13S,14S,17E)-17-[2-[4-(dimethylamino)phenyl]iminoethylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-one (CID 100943426) is (8R,9S,10S,13S,14S,17E)-17-[2-[4-(dimethylamino)phenyl]iminoethylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-one.
What is the SMILES notation for (8R,9S,10S,13S,14S,17E)-17-[2-[4-(dimethylamino)phenyl]iminoethylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-one?
The canonical SMILES for (8R,9S,10S,13S,14S,17E)-17-[2-[4-(dimethylamino)phenyl]iminoethylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-one is CN(C)c1ccc(/N=C/C=C2/C(=O)C[C@H]3[C@@H]4CCC5CCCC[C@]5(C)[C@H]4CC[C@]23C)cc1.
What is the InChIKey of (8R,9S,10S,13S,14S,17E)-17-[2-[4-(dimethylamino)phenyl]iminoethylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-one?
The InChIKey is AFCXNFQIYVHTDD-WKFFNCTKSA-N. The full InChI is InChI=1S/C29H40N2O/c1-28-16-6-5-7-20(28)8-13-23-24(28)14-17-29(2)25(27(32)19-26(23)29)15-18-30-21-9-11-22(12-10-21)31(3)4/h9-12,15,18,20,23-24,26H,5-8,13-14,16-17,19H2,1-4H3/b25-15-,30-18+/t20?,23-,24+,26+,28+,29-/m1/s1.
What are the key properties of (8R,9S,10S,13S,14S,17E)-17-[2-[4-(dimethylamino)phenyl]iminoethylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-one?
(8R,9S,10S,13S,14S,17E)-17-[2-[4-(dimethylamino)phenyl]iminoethylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-one has a molecular weight of 432.65 g/mol, XLogP of 6.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10S,13S,14S,17E)-17-[2-[4-(dimethylamino)phenyl]iminoethylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-one is sourced from PubChem (CID 100943426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).