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

C25H36N2O2 — CID 75600369

IUPAC3-(3-imidazol-1-ylpropoxy)-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
SMILESCC12CCC3C(CCC4=CC(OCCCn5ccnc5)CCC43C)C1CCC2=O
InChIInChI=1S/C25H36N2O2/c1-24-10-8-19(29-15-3-13-27-14-12-26-17-27)16-18(24)4-5-20-21-6-7-23(28)25(21,2)11-9-22(20)24/h12,14,16-17,19-22H,3-11,13,15H2,1-2H3
InChIKeyFLCSZMBKMTYOAQ-UHFFFAOYSA-N
MW396.58 g/mol
LogP5.19
Rot. Bonds5

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

3-(3-imidazol-1-ylpropoxy)-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one (PubChem CID 75600369) has the molecular formula C25H36N2O2 and a molecular weight of 396.58 g/mol. Its IUPAC name is 3-(3-imidazol-1-ylpropoxy)-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name3-(3-imidazol-1-ylpropoxy)-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
PubChem CID75600369
Molecular FormulaC25H36N2O2
Molecular Weight396.58 g/mol
Exact Mass396.28
IUPAC Name3-(3-imidazol-1-ylpropoxy)-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
SMILESCC12CCC3C(CCC4=CC(OCCCn5ccnc5)CCC43C)C1CCC2=O
InChIInChI=1S/C25H36N2O2/c1-24-10-8-19(29-15-3-13-27-14-12-26-17-27)16-18(24)4-5-20-21-6-7-23(28)25(21,2)11-9-22(20)24/h12,14,16-17,19-22H,3-11,13,15H2,1-2H3
InChIKeyFLCSZMBKMTYOAQ-UHFFFAOYSA-N
XLogP5.19
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.58
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(3-imidazol-1-ylpropoxy)-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one with MolForge

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Related Compounds

(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
3-[3-(dimethylamino)propyl]-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 123418352
(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
3-[[(3S,8S,9S,10R,13S,14S,17S)-17-(furan-3-yl)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propan-1-amine
CID 70045680
3-ethoxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 86084913
methane;2-[[(3S)-10,13,17-trimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethanone;yttrium
CID 159775321
(3E,10R,13S)-3-[2-(dimethylamino)ethoxyimino]-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 88898410
2-[[(3R)-17-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]acetic acid;propane
CID 144643325
(10R,13S)-16-[[4-(3-imidazol-1-ylpropoxy)-3-methoxyphenyl]methylidene]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,17-dione
CID 91531556
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
(10R,13S)-10,13-dimethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethoxyimino]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 123865195

Frequently Asked Questions

What is the IUPAC name of 3-(3-imidazol-1-ylpropoxy)-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
The IUPAC name of 3-(3-imidazol-1-ylpropoxy)-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one (CID 75600369) is 3-(3-imidazol-1-ylpropoxy)-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one.
What is the SMILES notation for 3-(3-imidazol-1-ylpropoxy)-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
The canonical SMILES for 3-(3-imidazol-1-ylpropoxy)-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one is CC12CCC3C(CCC4=CC(OCCCn5ccnc5)CCC43C)C1CCC2=O.
What is the InChIKey of 3-(3-imidazol-1-ylpropoxy)-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
The InChIKey is FLCSZMBKMTYOAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O2/c1-24-10-8-19(29-15-3-13-27-14-12-26-17-27)16-18(24)4-5-20-21-6-7-23(28)25(21,2)11-9-22(20)24/h12,14,16-17,19-22H,3-11,13,15H2,1-2H3.
What are the key properties of 3-(3-imidazol-1-ylpropoxy)-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
3-(3-imidazol-1-ylpropoxy)-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one has a molecular weight of 396.58 g/mol, XLogP of 5.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-imidazol-1-ylpropoxy)-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 75600369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).