4a,7-dimethyl-7-propanoyl-8-propyl-4,4b,5,6,8,8a,9,10-octahydro-3H-phenanthren-2-one

C22H34O2 — CID 143128947

IUPAC4a,7-dimethyl-7-propanoyl-8-propyl-4,4b,5,6,8,8a,9,10-octahydro-3H-phenanthren-2-one
SMILESCCCC1C2CCC3=CC(=O)CCC3(C)C2CCC1(C)C(=O)CC
InChIInChI=1S/C22H34O2/c1-5-7-18-17-9-8-15-14-16(23)10-12-21(15,3)19(17)11-13-22(18,4)20(24)6-2/h14,17-19H,5-13H2,1-4H3
InChIKeyRCEINHONOCZQIL-UHFFFAOYSA-N
MW330.51 g/mol
LogP5.50
Rot. Bonds4

About 4a,7-dimethyl-7-propanoyl-8-propyl-4,4b,5,6,8,8a,9,10-octahydro-3H-phenanthren-2-one

4a,7-dimethyl-7-propanoyl-8-propyl-4,4b,5,6,8,8a,9,10-octahydro-3H-phenanthren-2-one (PubChem CID 143128947) has the molecular formula C22H34O2 and a molecular weight of 330.51 g/mol. Its IUPAC name is 4a,7-dimethyl-7-propanoyl-8-propyl-4,4b,5,6,8,8a,9,10-octahydro-3H-phenanthren-2-one.

Molecular Properties

Compound Name4a,7-dimethyl-7-propanoyl-8-propyl-4,4b,5,6,8,8a,9,10-octahydro-3H-phenanthren-2-one
PubChem CID143128947
Molecular FormulaC22H34O2
Molecular Weight330.51 g/mol
Exact Mass330.26
IUPAC Name4a,7-dimethyl-7-propanoyl-8-propyl-4,4b,5,6,8,8a,9,10-octahydro-3H-phenanthren-2-one
SMILESCCCC1C2CCC3=CC(=O)CCC3(C)C2CCC1(C)C(=O)CC
InChIInChI=1S/C22H34O2/c1-5-7-18-17-9-8-15-14-16(23)10-12-21(15,3)19(17)11-13-22(18,4)20(24)6-2/h14,17-19H,5-13H2,1-4H3
InChIKeyRCEINHONOCZQIL-UHFFFAOYSA-N
XLogP5.50
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.51
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4a,7-dimethyl-7-propanoyl-8-propyl-4,4b,5,6,8,8a,9,10-octahydro-3H-phenanthren-2-one with MolForge

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Related Compounds

(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-propyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 56620274
[(8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-17-propanoyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 70494403
(8R,9S,10R,13S,14S)-10,13-dimethyl-17-propanoyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
CID 11809569
(8R,10R,13S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 53477676
(8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-17-propyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 172874037
(8R,9R,10R,13S,14R,16R,17R)-17-ethyl-16-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 162890922
(8S,9S,10R,13S,14S,16R,17R)-17-ethyl-16-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 69232409
(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
(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
13-(hydroxymethyl)-10-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 77236714
2-[(10R,13S)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]propanoyl chloride
CID 88728329
7-ethyl-5-hydroxy-4a,7-dimethyl-8-propyl-4,4b,5,6,8,8a,9,10-octahydro-3H-phenanthren-2-one
CID 143829999

Frequently Asked Questions

What is the IUPAC name of 4a,7-dimethyl-7-propanoyl-8-propyl-4,4b,5,6,8,8a,9,10-octahydro-3H-phenanthren-2-one?
The IUPAC name of 4a,7-dimethyl-7-propanoyl-8-propyl-4,4b,5,6,8,8a,9,10-octahydro-3H-phenanthren-2-one (CID 143128947) is 4a,7-dimethyl-7-propanoyl-8-propyl-4,4b,5,6,8,8a,9,10-octahydro-3H-phenanthren-2-one.
What is the SMILES notation for 4a,7-dimethyl-7-propanoyl-8-propyl-4,4b,5,6,8,8a,9,10-octahydro-3H-phenanthren-2-one?
The canonical SMILES for 4a,7-dimethyl-7-propanoyl-8-propyl-4,4b,5,6,8,8a,9,10-octahydro-3H-phenanthren-2-one is CCCC1C2CCC3=CC(=O)CCC3(C)C2CCC1(C)C(=O)CC.
What is the InChIKey of 4a,7-dimethyl-7-propanoyl-8-propyl-4,4b,5,6,8,8a,9,10-octahydro-3H-phenanthren-2-one?
The InChIKey is RCEINHONOCZQIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O2/c1-5-7-18-17-9-8-15-14-16(23)10-12-21(15,3)19(17)11-13-22(18,4)20(24)6-2/h14,17-19H,5-13H2,1-4H3.
What are the key properties of 4a,7-dimethyl-7-propanoyl-8-propyl-4,4b,5,6,8,8a,9,10-octahydro-3H-phenanthren-2-one?
4a,7-dimethyl-7-propanoyl-8-propyl-4,4b,5,6,8,8a,9,10-octahydro-3H-phenanthren-2-one has a molecular weight of 330.51 g/mol, XLogP of 5.50, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4a,7-dimethyl-7-propanoyl-8-propyl-4,4b,5,6,8,8a,9,10-octahydro-3H-phenanthren-2-one is sourced from PubChem (CID 143128947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).