(10R,13S)-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,2'-imidazolidine]-17-one

C21H32N2O — CID 163447840

IUPAC(10R,13S)-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,2'-imidazolidine]-17-one
SMILESC[C@]12CCC3(C=C1CCC1C2CC[C@]2(C)C(=O)CCC12)NCCN3
InChIInChI=1S/C21H32N2O/c1-19-9-10-21(22-11-12-23-21)13-14(19)3-4-15-16-5-6-18(24)20(16,2)8-7-17(15)19/h13,15-17,22-23H,3-12H2,1-2H3/t15?,16?,17?,19-,20-/m0/s1
InChIKeyBEACRJUVJIXWFV-GTSVPISWSA-N
MW328.50 g/mol
LogP3.41
Rot. Bonds

About (10R,13S)-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,2'-imidazolidine]-17-one

(10R,13S)-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,2'-imidazolidine]-17-one (PubChem CID 163447840) has the molecular formula C21H32N2O and a molecular weight of 328.50 g/mol. Its IUPAC name is (10R,13S)-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,2'-imidazolidine]-17-one.

Molecular Properties

Compound Name(10R,13S)-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,2'-imidazolidine]-17-one
PubChem CID163447840
Molecular FormulaC21H32N2O
Molecular Weight328.50 g/mol
Exact Mass328.25
IUPAC Name(10R,13S)-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,2'-imidazolidine]-17-one
SMILESC[C@]12CCC3(C=C1CCC1C2CC[C@]2(C)C(=O)CCC12)NCCN3
InChIInChI=1S/C21H32N2O/c1-19-9-10-21(22-11-12-23-21)13-14(19)3-4-15-16-5-6-18(24)20(16,2)8-7-17(15)19/h13,15-17,22-23H,3-12H2,1-2H3/t15?,16?,17?,19-,20-/m0/s1
InChIKeyBEACRJUVJIXWFV-GTSVPISWSA-N
XLogP3.41
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.50
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (10R,13S)-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,2'-imidazolidine]-17-one with MolForge

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Related Compounds

(8S,10S,13R)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 144685562
(8R,9S,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 12502771
(3R,8R,10R,13S,14S)-3-amino-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 148678757
(3S,8R,9R,10R,13R,14S)-3-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 7107315
(8S,9R,10R,13S,14S)-10,13-dimethyl-3,6,7,8,9,11,12,14,15,16-decahydro-2H-cyclopenta[a]phenanthrene-1,17-dione
CID 70591357
(8R,9S,10S,13S,14S)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
CID 12882269
CID 58356492
CID 58356492
(8R,9S,10R,13S,14S)-2,2,4,6,6-pentadeuterio-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 59476905
2-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 4998366
(8R,9S,10R,13S,14S)-2,2-dihydroxy-10,13-dimethyl-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
CID 54293074
(2R,8R,9S,10R,13S,14S)-10,13-dimethyl-2-sulfanyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 14408590
(10S,13S)-10,13-dimethyl-3-piperidin-4-yloxyimino-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 88898241

Frequently Asked Questions

What is the IUPAC name of (10R,13S)-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,2'-imidazolidine]-17-one?
The IUPAC name of (10R,13S)-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,2'-imidazolidine]-17-one (CID 163447840) is (10R,13S)-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,2'-imidazolidine]-17-one.
What is the SMILES notation for (10R,13S)-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,2'-imidazolidine]-17-one?
The canonical SMILES for (10R,13S)-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,2'-imidazolidine]-17-one is C[C@]12CCC3(C=C1CCC1C2CC[C@]2(C)C(=O)CCC12)NCCN3.
What is the InChIKey of (10R,13S)-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,2'-imidazolidine]-17-one?
The InChIKey is BEACRJUVJIXWFV-GTSVPISWSA-N. The full InChI is InChI=1S/C21H32N2O/c1-19-9-10-21(22-11-12-23-21)13-14(19)3-4-15-16-5-6-18(24)20(16,2)8-7-17(15)19/h13,15-17,22-23H,3-12H2,1-2H3/t15?,16?,17?,19-,20-/m0/s1.
What are the key properties of (10R,13S)-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,2'-imidazolidine]-17-one?
(10R,13S)-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,2'-imidazolidine]-17-one has a molecular weight of 328.50 g/mol, XLogP of 3.41, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,13S)-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,2'-imidazolidine]-17-one is sourced from PubChem (CID 163447840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).