11-[4-(dimethylamino)phenyl]-13-methyl-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol

C26H37NO — CID 22105371

IUPAC11-[4-(dimethylamino)phenyl]-13-methyl-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
SMILESCN(C)c1ccc(C2CC3(C)C(O)CCC3C3CCC4=CCCCC4C23)cc1
InChIInChI=1S/C26H37NO/c1-26-16-22(18-8-11-19(12-9-18)27(2)3)25-20-7-5-4-6-17(20)10-13-21(25)23(26)14-15-24(26)28/h6,8-9,11-12,20-25,28H,4-5,7,10,13-16H2,1-3H3
InChIKeyAUQKNMCPKUFXGY-UHFFFAOYSA-N
MW379.59 g/mol
LogP5.77
Rot. Bonds2

About 11-[4-(dimethylamino)phenyl]-13-methyl-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol

11-[4-(dimethylamino)phenyl]-13-methyl-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol (PubChem CID 22105371) has the molecular formula C26H37NO and a molecular weight of 379.59 g/mol. Its IUPAC name is 11-[4-(dimethylamino)phenyl]-13-methyl-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol.

Molecular Properties

Compound Name11-[4-(dimethylamino)phenyl]-13-methyl-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
PubChem CID22105371
Molecular FormulaC26H37NO
Molecular Weight379.59 g/mol
Exact Mass379.29
IUPAC Name11-[4-(dimethylamino)phenyl]-13-methyl-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
SMILESCN(C)c1ccc(C2CC3(C)C(O)CCC3C3CCC4=CCCCC4C23)cc1
InChIInChI=1S/C26H37NO/c1-26-16-22(18-8-11-19(12-9-18)27(2)3)25-20-7-5-4-6-17(20)10-13-21(25)23(26)14-15-24(26)28/h6,8-9,11-12,20-25,28H,4-5,7,10,13-16H2,1-3H3
InChIKeyAUQKNMCPKUFXGY-UHFFFAOYSA-N
XLogP5.77
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.59
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(8R,9S,10R,11S,13S,14S,17S)-17-hydroxy-13-methyl-11-(4-methylphenyl)-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 67617237
(3R,5S,10S,11S,13S,17S)-11-[4-(dimethylamino)phenyl]-13-methylspiro[2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,2'-oxirane]-17-ol
CID 126615550
(8R,11S,13S,17S)-17-acetyl-11-[4-(dimethylamino)phenyl]-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 176554210
13-methyl-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 2825522
(8S,9R,11S,13S,14S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 129295385
(1R,3S,5S,8R,9S,10S,13S,14S,17S)-1-[4-(dimethylamino)phenyl]-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol;hydrochloride
CID 68738853
11-[4-(dimethylamino)phenyl]-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;ethynylcyclopropane
CID 145342837
3,3-dimethylbut-1-yne;17-hydroxy-13-methyl-11-(4-morpholin-4-ylphenyl)-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 142320847
(8R,9S,10R,11S,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 67749889
(8R,9S,10R,11S,13S,14S)-11-[4-(dimethylamino)phenyl]-3-ethylsulfanyl-3,13-dimethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 145342893
cis-(1R,2R)-2-[4-(dimethylamino)phenyl]cyclohexan-1-ol
CID 26595121
(8S,11R,13S,14S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 46783213

Frequently Asked Questions

What is the IUPAC name of 11-[4-(dimethylamino)phenyl]-13-methyl-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol?
The IUPAC name of 11-[4-(dimethylamino)phenyl]-13-methyl-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol (CID 22105371) is 11-[4-(dimethylamino)phenyl]-13-methyl-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol.
What is the SMILES notation for 11-[4-(dimethylamino)phenyl]-13-methyl-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol?
The canonical SMILES for 11-[4-(dimethylamino)phenyl]-13-methyl-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol is CN(C)c1ccc(C2CC3(C)C(O)CCC3C3CCC4=CCCCC4C23)cc1.
What is the InChIKey of 11-[4-(dimethylamino)phenyl]-13-methyl-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol?
The InChIKey is AUQKNMCPKUFXGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37NO/c1-26-16-22(18-8-11-19(12-9-18)27(2)3)25-20-7-5-4-6-17(20)10-13-21(25)23(26)14-15-24(26)28/h6,8-9,11-12,20-25,28H,4-5,7,10,13-16H2,1-3H3.
What are the key properties of 11-[4-(dimethylamino)phenyl]-13-methyl-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol?
11-[4-(dimethylamino)phenyl]-13-methyl-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol has a molecular weight of 379.59 g/mol, XLogP of 5.77, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[4-(dimethylamino)phenyl]-13-methyl-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 22105371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).