3-methanimidoyl-10,13-dimethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

C20H29NO — CID 123971279

IUPAC3-methanimidoyl-10,13-dimethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
SMILES[H]/N=C/C1=CC2CCC3C4CCC(=O)C4(C)CCC3C2(C)CC1
InChIInChI=1S/C20H29NO/c1-19-9-7-13(12-21)11-14(19)3-4-15-16-5-6-18(22)20(16,2)10-8-17(15)19/h11-12,14-17,21H,3-10H2,1-2H3/b21-12+
InChIKeyBYTZJZRGQGTOAF-CIAFOILYSA-N
MW299.46 g/mol
LogP4.78
Rot. Bonds1

About 3-methanimidoyl-10,13-dimethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

3-methanimidoyl-10,13-dimethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one (PubChem CID 123971279) has the molecular formula C20H29NO and a molecular weight of 299.46 g/mol. Its IUPAC name is 3-methanimidoyl-10,13-dimethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name3-methanimidoyl-10,13-dimethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
PubChem CID123971279
Molecular FormulaC20H29NO
Molecular Weight299.46 g/mol
Exact Mass299.22
IUPAC Name3-methanimidoyl-10,13-dimethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
SMILES[H]/N=C/C1=CC2CCC3C4CCC(=O)C4(C)CCC3C2(C)CC1
InChIInChI=1S/C20H29NO/c1-19-9-7-13(12-21)11-14(19)3-4-15-16-5-6-18(22)20(16,2)10-8-17(15)19/h11-12,14-17,21H,3-10H2,1-2H3/b21-12+
InChIKeyBYTZJZRGQGTOAF-CIAFOILYSA-N
XLogP4.78
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.46
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-methanimidoyl-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 123685794
(5R,8R,9S,10S,13S,14S)-10,13-dimethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 11097694
10,13-dimethyl-3-trimethylsilyloxy-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 588408
(8R,9S,10S,13S,14S)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 71309683
10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 443
(5S,8R,9S,10R,13S,14S)-13-methyl-17-oxo-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-10-carbaldehyde
CID 10108075
(10S,13S)-10,13-dimethyl-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 22849794
(3R,4R,5S,8R,9S,10R,13S,14S)-3,4-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 102402829
(4S,5R,8R,9S,10R,13S,14S)-4-amino-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 141195567
(8R,9S,10S,13S,14S)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione;hydrate
CID 140970819
(3R,4R,5R,8R,9S,10R,13S,14S)-3,4-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 11109560
(8R,9R,10R,13S,14S)-4-imino-10,13-dimethyl-2-methylidene-5,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 56996570

Frequently Asked Questions

What is the IUPAC name of 3-methanimidoyl-10,13-dimethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
The IUPAC name of 3-methanimidoyl-10,13-dimethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one (CID 123971279) is 3-methanimidoyl-10,13-dimethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one.
What is the SMILES notation for 3-methanimidoyl-10,13-dimethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
The canonical SMILES for 3-methanimidoyl-10,13-dimethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one is [H]/N=C/C1=CC2CCC3C4CCC(=O)C4(C)CCC3C2(C)CC1.
What is the InChIKey of 3-methanimidoyl-10,13-dimethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
The InChIKey is BYTZJZRGQGTOAF-CIAFOILYSA-N. The full InChI is InChI=1S/C20H29NO/c1-19-9-7-13(12-21)11-14(19)3-4-15-16-5-6-18(22)20(16,2)10-8-17(15)19/h11-12,14-17,21H,3-10H2,1-2H3/b21-12+.
What are the key properties of 3-methanimidoyl-10,13-dimethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
3-methanimidoyl-10,13-dimethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one has a molecular weight of 299.46 g/mol, XLogP of 4.78, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methanimidoyl-10,13-dimethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 123971279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).