(6-methoxynaphthalen-2-yl)-(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

C32H42O2 — CID 145087780

IUPAC(6-methoxynaphthalen-2-yl)-(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
SMILESCOc1ccc2cc(C(=O)C3CCC4C5CCC6CC(C)CCC6(C)C5CCC34C)ccc2c1
InChIInChI=1S/C32H42O2/c1-20-13-15-31(2)24(17-20)8-10-26-27-11-12-29(32(27,3)16-14-28(26)31)30(33)23-6-5-22-19-25(34-4)9-7-21(22)18-23/h5-7,9,18-20,24,26-29H,8,10-17H2,1-4H3
InChIKeyISDXTGXSRIDIQT-UHFFFAOYSA-N
MW458.69 g/mol
LogP8.33
Rot. Bonds3

About (6-methoxynaphthalen-2-yl)-(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

(6-methoxynaphthalen-2-yl)-(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 (PubChem CID 145087780) has the molecular formula C32H42O2 and a molecular weight of 458.69 g/mol. Its IUPAC name is (6-methoxynaphthalen-2-yl)-(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.

Molecular Properties

Compound Name(6-methoxynaphthalen-2-yl)-(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
PubChem CID145087780
Molecular FormulaC32H42O2
Molecular Weight458.69 g/mol
Exact Mass458.32
IUPAC Name(6-methoxynaphthalen-2-yl)-(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
SMILESCOc1ccc2cc(C(=O)C3CCC4C5CCC6CC(C)CCC6(C)C5CCC34C)ccc2c1
InChIInChI=1S/C32H42O2/c1-20-13-15-31(2)24(17-20)8-10-26-27-11-12-29(32(27,3)16-14-28(26)31)30(33)23-6-5-22-19-25(34-4)9-7-21(22)18-23/h5-7,9,18-20,24,26-29H,8,10-17H2,1-4H3
InChIKeyISDXTGXSRIDIQT-UHFFFAOYSA-N
XLogP8.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.69
LogP ≤ 58.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (6-methoxynaphthalen-2-yl)-(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 with MolForge

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Related Compounds

(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
(3,5-dimethoxyphenyl)-(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 145087721
[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-(6-methoxynaphthalen-2-yl)methanone
CID 121370258
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
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
2-(5-methoxyindazol-2-yl)-1-[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 145142672
[(3S,8R,10R,13S,17S)-8-amino-10-(methoxymethyl)-3,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-(6-methoxynaphthalen-2-yl)methanone
CID 146408426
(3,5-dimethoxyphenyl)-(3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)methanone
CID 145087767
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
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-(10-fluoro-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-quinolin-7-yloxyethanone
CID 139403562

Frequently Asked Questions

What is the IUPAC name of (6-methoxynaphthalen-2-yl)-(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?
The IUPAC name of (6-methoxynaphthalen-2-yl)-(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 145087780) is (6-methoxynaphthalen-2-yl)-(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.
What is the SMILES notation for (6-methoxynaphthalen-2-yl)-(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?
The canonical SMILES for (6-methoxynaphthalen-2-yl)-(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 is COc1ccc2cc(C(=O)C3CCC4C5CCC6CC(C)CCC6(C)C5CCC34C)ccc2c1.
What is the InChIKey of (6-methoxynaphthalen-2-yl)-(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?
The InChIKey is ISDXTGXSRIDIQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42O2/c1-20-13-15-31(2)24(17-20)8-10-26-27-11-12-29(32(27,3)16-14-28(26)31)30(33)23-6-5-22-19-25(34-4)9-7-21(22)18-23/h5-7,9,18-20,24,26-29H,8,10-17H2,1-4H3.
What are the key properties of (6-methoxynaphthalen-2-yl)-(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?
(6-methoxynaphthalen-2-yl)-(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 has a molecular weight of 458.69 g/mol, XLogP of 8.33, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methoxynaphthalen-2-yl)-(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 is sourced from PubChem (CID 145087780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).