1-(1-ethyl-3-methoxy-2,4b,7-trimethyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-2-yl)ethanone

C22H38O2 — CID 145443345

IUPAC1-(1-ethyl-3-methoxy-2,4b,7-trimethyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-2-yl)ethanone
SMILESCCC1C2CCC3CC(C)CCC3(C)C2CC(OC)C1(C)C(C)=O
InChIInChI=1S/C22H38O2/c1-7-18-17-9-8-16-12-14(2)10-11-21(16,4)19(17)13-20(24-6)22(18,5)15(3)23/h14,16-20H,7-13H2,1-6H3
InChIKeyYAPIHOGWEAGLCJ-UHFFFAOYSA-N
MW334.54 g/mol
LogP5.50
Rot. Bonds3

About 1-(1-ethyl-3-methoxy-2,4b,7-trimethyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-2-yl)ethanone

1-(1-ethyl-3-methoxy-2,4b,7-trimethyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-2-yl)ethanone (PubChem CID 145443345) has the molecular formula C22H38O2 and a molecular weight of 334.54 g/mol. Its IUPAC name is 1-(1-ethyl-3-methoxy-2,4b,7-trimethyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-2-yl)ethanone.

Molecular Properties

Compound Name1-(1-ethyl-3-methoxy-2,4b,7-trimethyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-2-yl)ethanone
PubChem CID145443345
Molecular FormulaC22H38O2
Molecular Weight334.54 g/mol
Exact Mass334.29
IUPAC Name1-(1-ethyl-3-methoxy-2,4b,7-trimethyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-2-yl)ethanone
SMILESCCC1C2CCC3CC(C)CCC3(C)C2CC(OC)C1(C)C(C)=O
InChIInChI=1S/C22H38O2/c1-7-18-17-9-8-16-12-14(2)10-11-21(16,4)19(17)13-20(24-6)22(18,5)15(3)23/h14,16-20H,7-13H2,1-6H3
InChIKeyYAPIHOGWEAGLCJ-UHFFFAOYSA-N
XLogP5.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.54
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(8S,9R,10S,13R,14S,17S)-17-ethyl-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 173313669
ethane;1-[(13S,17S)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 145168950
[(3S,5S,8S,9R,10R,13R,14R,17S)-3,10,13-trimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 118580236
1-(12-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
CID 145443253
ethane;1-(1-ethyl-2,4b,7-trimethyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-2-yl)-3-(5-methyltetrazol-2-yl)propan-2-one
CID 145443272
3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 78046402
2-bromo-1-[(13S,17S)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 134180010
2-bromo-1-[(3S,5R,8R,10S,13S,17S)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 145065347
10-ethyl-N-methoxy-N,3,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide
CID 142612997
(8R,9R,10S,13S,14S)-16-chloro-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 70359591
[(3R,5S,8R,9R,10S,12R,13R,14R,15S,17R)-12,15-diacetyloxy-17-methoxy-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 125030072
1-[(3S,5R,8S,9S,10R,13S,14S,17S)-10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 130378554

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethyl-3-methoxy-2,4b,7-trimethyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-2-yl)ethanone?
The IUPAC name of 1-(1-ethyl-3-methoxy-2,4b,7-trimethyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-2-yl)ethanone (CID 145443345) is 1-(1-ethyl-3-methoxy-2,4b,7-trimethyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-2-yl)ethanone.
What is the SMILES notation for 1-(1-ethyl-3-methoxy-2,4b,7-trimethyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-2-yl)ethanone?
The canonical SMILES for 1-(1-ethyl-3-methoxy-2,4b,7-trimethyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-2-yl)ethanone is CCC1C2CCC3CC(C)CCC3(C)C2CC(OC)C1(C)C(C)=O.
What is the InChIKey of 1-(1-ethyl-3-methoxy-2,4b,7-trimethyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-2-yl)ethanone?
The InChIKey is YAPIHOGWEAGLCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O2/c1-7-18-17-9-8-16-12-14(2)10-11-21(16,4)19(17)13-20(24-6)22(18,5)15(3)23/h14,16-20H,7-13H2,1-6H3.
What are the key properties of 1-(1-ethyl-3-methoxy-2,4b,7-trimethyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-2-yl)ethanone?
1-(1-ethyl-3-methoxy-2,4b,7-trimethyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-2-yl)ethanone has a molecular weight of 334.54 g/mol, XLogP of 5.50, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethyl-3-methoxy-2,4b,7-trimethyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-2-yl)ethanone is sourced from PubChem (CID 145443345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).