(16E)-3-methoxy-13-methyl-16-(pyridin-4-ylmethylidene)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one

C25H27NO2 — CID 6512816

IUPAC(16E)-3-methoxy-13-methyl-16-(pyridin-4-ylmethylidene)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
SMILESCOc1ccc2c(c1)CCC1C2CCC2(C)C(=O)/C(=C/c3ccncc3)CC12
InChIInChI=1S/C25H27NO2/c1-25-10-7-21-20-6-4-19(28-2)14-17(20)3-5-22(21)23(25)15-18(24(25)27)13-16-8-11-26-12-9-16/h4,6,8-9,11-14,21-23H,3,5,7,10,15H2,1-2H3/b18-13+
InChIKeyKPRTUBHMORTVPE-QGOAFFKASA-N
MW373.50 g/mol
LogP5.21
Rot. Bonds2

About (16E)-3-methoxy-13-methyl-16-(pyridin-4-ylmethylidene)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one

(16E)-3-methoxy-13-methyl-16-(pyridin-4-ylmethylidene)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one (PubChem CID 6512816) has the molecular formula C25H27NO2 and a molecular weight of 373.50 g/mol. Its IUPAC name is (16E)-3-methoxy-13-methyl-16-(pyridin-4-ylmethylidene)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(16E)-3-methoxy-13-methyl-16-(pyridin-4-ylmethylidene)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
PubChem CID6512816
Molecular FormulaC25H27NO2
Molecular Weight373.50 g/mol
Exact Mass373.20
IUPAC Name(16E)-3-methoxy-13-methyl-16-(pyridin-4-ylmethylidene)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
SMILESCOc1ccc2c(c1)CCC1C2CCC2(C)C(=O)/C(=C/c3ccncc3)CC12
InChIInChI=1S/C25H27NO2/c1-25-10-7-21-20-6-4-19(28-2)14-17(20)3-5-22(21)23(25)15-18(24(25)27)13-16-8-11-26-12-9-16/h4,6,8-9,11-14,21-23H,3,5,7,10,15H2,1-2H3/b18-13+
InChIKeyKPRTUBHMORTVPE-QGOAFFKASA-N
XLogP5.21
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.50
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(8S,9R,13S,14S,16E)-16-[(4-chlorophenyl)methylidene]-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
CID 51853397
(13S)-3-hydroxy-13-methyl-16-(pyridin-4-ylmethylidene)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
CID 90737504
(8R,9S,13S,14S,16Z)-16-[[4-(dimethylamino)phenyl]methylidene]-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
CID 11112475
(8R,9S,13S,14S,16E)-16-[[4-(dimethylamino)phenyl]methylidene]-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
CID 5470420
(8R,9S,13S,14S,16E)-3-methoxy-13-methyl-16-[(4-propan-2-ylphenyl)methylidene]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
CID 29092626
3-hydroxy-16-[(4-methoxyphenyl)methylidene]-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
CID 71962347
(8S,9S,13S,14S,16E)-3-methoxy-13-methyl-16-[(1-methylpyrazol-4-yl)methylidene]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
CID 51853418
(8R,9S,13R,14S,16E)-16-[(1,3-dimethylpyrazol-4-yl)methylidene]-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
CID 92528163
(8S,9R,13S,14S,16E)-3-methoxy-13-methyl-16-[(1-methyl-5-phenylpyrazol-3-yl)methylidene]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
CID 97182556
(8S,9S,13S,14R,16E)-3-hydroxy-13-methyl-16-[[4-(trifluoromethoxy)phenyl]methylidene]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
CID 124837353
(8S,9S,13S,14S,16Z)-16-hydroxyimino-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
CID 98574317
(8R,9S,13R,14S,16E)-16-hydroxyimino-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
CID 71524608

Frequently Asked Questions

What is the IUPAC name of (16E)-3-methoxy-13-methyl-16-(pyridin-4-ylmethylidene)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one?
The IUPAC name of (16E)-3-methoxy-13-methyl-16-(pyridin-4-ylmethylidene)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one (CID 6512816) is (16E)-3-methoxy-13-methyl-16-(pyridin-4-ylmethylidene)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (16E)-3-methoxy-13-methyl-16-(pyridin-4-ylmethylidene)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one?
The canonical SMILES for (16E)-3-methoxy-13-methyl-16-(pyridin-4-ylmethylidene)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one is COc1ccc2c(c1)CCC1C2CCC2(C)C(=O)/C(=C/c3ccncc3)CC12.
What is the InChIKey of (16E)-3-methoxy-13-methyl-16-(pyridin-4-ylmethylidene)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one?
The InChIKey is KPRTUBHMORTVPE-QGOAFFKASA-N. The full InChI is InChI=1S/C25H27NO2/c1-25-10-7-21-20-6-4-19(28-2)14-17(20)3-5-22(21)23(25)15-18(24(25)27)13-16-8-11-26-12-9-16/h4,6,8-9,11-14,21-23H,3,5,7,10,15H2,1-2H3/b18-13+.
What are the key properties of (16E)-3-methoxy-13-methyl-16-(pyridin-4-ylmethylidene)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one?
(16E)-3-methoxy-13-methyl-16-(pyridin-4-ylmethylidene)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one has a molecular weight of 373.50 g/mol, XLogP of 5.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (16E)-3-methoxy-13-methyl-16-(pyridin-4-ylmethylidene)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 6512816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).