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

C29H42O — CID 142612770

IUPAC(10-ethyl-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-(2-methylphenyl)methanone
SMILESCCC12CCC(C)CC1CCC1C3CCC(C(=O)c4ccccc4C)C3(C)CCC12
InChIInChI=1S/C29H42O/c1-5-29-17-14-19(2)18-21(29)10-11-23-24-12-13-26(28(24,4)16-15-25(23)29)27(30)22-9-7-6-8-20(22)3/h6-9,19,21,23-26H,5,10-18H2,1-4H3
InChIKeyBJKBWMRQOZQVPR-UHFFFAOYSA-N
MW406.65 g/mol
LogP7.86
Rot. Bonds3

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

(10-ethyl-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-(2-methylphenyl)methanone (PubChem CID 142612770) has the molecular formula C29H42O and a molecular weight of 406.65 g/mol. Its IUPAC name is (10-ethyl-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-(2-methylphenyl)methanone.

Molecular Properties

Compound Name(10-ethyl-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-(2-methylphenyl)methanone
PubChem CID142612770
Molecular FormulaC29H42O
Molecular Weight406.65 g/mol
Exact Mass406.32
IUPAC Name(10-ethyl-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-(2-methylphenyl)methanone
SMILESCCC12CCC(C)CC1CCC1C3CCC(C(=O)c4ccccc4C)C3(C)CCC12
InChIInChI=1S/C29H42O/c1-5-29-17-14-19(2)18-21(29)10-11-23-24-12-13-26(28(24,4)16-15-25(23)29)27(30)22-9-7-6-8-20(22)3/h6-9,19,21,23-26H,5,10-18H2,1-4H3
InChIKeyBJKBWMRQOZQVPR-UHFFFAOYSA-N
XLogP7.86
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.65
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

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Related Compounds

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
2-(10-ethyl-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)prop-2-en-1-ol;propane
CID 142612901
1-(10-ethyl-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 142612776
2-[amino-[(Z)-2-aminoethenyl]amino]-1-(10-ethyl-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 142612952
7-but-1-en-2-yl-12-ethyl-8,15-dimethyltetracyclo[9.8.0.02,8.012,17]nonadecane;propane
CID 155751433
2-(N-methylanilino)-1-(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 145443157
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
1-[3,13-dimethyl-10-(propan-2-yloxymethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 145142734
(4-methoxyphenyl)-(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)methanone
CID 145087875
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
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
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

Frequently Asked Questions

What is the IUPAC name of (10-ethyl-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-(2-methylphenyl)methanone?
The IUPAC name of (10-ethyl-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-(2-methylphenyl)methanone (CID 142612770) is (10-ethyl-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-(2-methylphenyl)methanone.
What is the SMILES notation for (10-ethyl-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-(2-methylphenyl)methanone?
The canonical SMILES for (10-ethyl-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-(2-methylphenyl)methanone is CCC12CCC(C)CC1CCC1C3CCC(C(=O)c4ccccc4C)C3(C)CCC12.
What is the InChIKey of (10-ethyl-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-(2-methylphenyl)methanone?
The InChIKey is BJKBWMRQOZQVPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42O/c1-5-29-17-14-19(2)18-21(29)10-11-23-24-12-13-26(28(24,4)16-15-25(23)29)27(30)22-9-7-6-8-20(22)3/h6-9,19,21,23-26H,5,10-18H2,1-4H3.
What are the key properties of (10-ethyl-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-(2-methylphenyl)methanone?
(10-ethyl-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-(2-methylphenyl)methanone has a molecular weight of 406.65 g/mol, XLogP of 7.86, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (10-ethyl-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-(2-methylphenyl)methanone is sourced from PubChem (CID 142612770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).