3-[3-(dimethylamino)propoxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol

C24H43NO2 — CID 77430871

IUPAC3-[3-(dimethylamino)propoxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol
SMILESCN(C)CCCOC1CCC2(C)C(CCC3C4CCC(O)C4(C)CCC32)C1
InChIInChI=1S/C24H43NO2/c1-23-12-10-18(27-15-5-14-25(3)4)16-17(23)6-7-19-20-8-9-22(26)24(20,2)13-11-21(19)23/h17-22,26H,5-16H2,1-4H3
InChIKeyHWWDCYRIOOIDJF-UHFFFAOYSA-N
MW377.61 g/mol
LogP4.73
Rot. Bonds5

About 3-[3-(dimethylamino)propoxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol

3-[3-(dimethylamino)propoxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol (PubChem CID 77430871) has the molecular formula C24H43NO2 and a molecular weight of 377.61 g/mol. Its IUPAC name is 3-[3-(dimethylamino)propoxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol.

Molecular Properties

Compound Name3-[3-(dimethylamino)propoxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol
PubChem CID77430871
Molecular FormulaC24H43NO2
Molecular Weight377.61 g/mol
Exact Mass377.33
IUPAC Name3-[3-(dimethylamino)propoxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol
SMILESCN(C)CCCOC1CCC2(C)C(CCC3C4CCC(O)C4(C)CCC32)C1
InChIInChI=1S/C24H43NO2/c1-23-12-10-18(27-15-5-14-25(3)4)16-17(23)6-7-19-20-8-9-22(26)24(20,2)13-11-21(19)23/h17-22,26H,5-16H2,1-4H3
InChIKeyHWWDCYRIOOIDJF-UHFFFAOYSA-N
XLogP4.73
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.61
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[3-(dimethylamino)propoxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol with MolForge

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Related Compounds

(3S,5S,6R,8R,9S,10R,13S,14S,17S)-3-[3-(dimethylamino)propoxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-6,17-diol
CID 15838424
10,13-dimethyl-3-[2-(2-pyrrolidin-1-ylethoxy)ethoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 77430834
(3S,5S,8S,9S,10S,13S,14R,17S)-10,13-dimethyl-3-phenylmethoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 11868913
(3S,5S,8R,9S,10S,13S,14R,17S)-10,13-dimethyl-3,17-dipropoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 11868816
[(3S,5S,8S,9R,10S,13R,14R,17S)-17-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124897456
[(3S,5R,8R,9S,10S,13S,14R,17S)-17-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] dihydrogen phosphate
CID 69004323
3-[[(3R)-17-(4-aminobutyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propane-1-thiol
CID 142007515
(3R,5S,8S,9R,10S,13S,14R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 124769024
(5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 142201786
(3S,5R,8S,9R,10R,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 1150501
(3R,10S,13S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 53477690
(3S,5R,8S,9R,10R,13S,14R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 927753

Frequently Asked Questions

What is the IUPAC name of 3-[3-(dimethylamino)propoxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol?
The IUPAC name of 3-[3-(dimethylamino)propoxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol (CID 77430871) is 3-[3-(dimethylamino)propoxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol.
What is the SMILES notation for 3-[3-(dimethylamino)propoxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol?
The canonical SMILES for 3-[3-(dimethylamino)propoxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol is CN(C)CCCOC1CCC2(C)C(CCC3C4CCC(O)C4(C)CCC32)C1.
What is the InChIKey of 3-[3-(dimethylamino)propoxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol?
The InChIKey is HWWDCYRIOOIDJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H43NO2/c1-23-12-10-18(27-15-5-14-25(3)4)16-17(23)6-7-19-20-8-9-22(26)24(20,2)13-11-21(19)23/h17-22,26H,5-16H2,1-4H3.
What are the key properties of 3-[3-(dimethylamino)propoxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol?
3-[3-(dimethylamino)propoxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol has a molecular weight of 377.61 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dimethylamino)propoxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 77430871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).