ethane;1-(2-ethyl-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)ethanone

C31H42O2 — CID 143202913

IUPACethane;1-(2-ethyl-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)ethanone
SMILESCC.CCc1cc2c(cc1OCc1ccccc1)CCC1C2CCC2(C)C(C(C)=O)CCC12
InChIInChI=1S/C29H36O2.C2H6/c1-4-21-16-25-22(17-28(21)31-18-20-8-6-5-7-9-20)10-11-24-23(25)14-15-29(3)26(19(2)30)12-13-27(24)29;1-2/h5-9,16-17,23-24,26-27H,4,10-15,18H2,1-3H3;1-2H3
InChIKeyFILJLDPELQUISV-UHFFFAOYSA-N
MW446.68 g/mol
LogP7.92
Rot. Bonds5

About ethane;1-(2-ethyl-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)ethanone

ethane;1-(2-ethyl-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)ethanone (PubChem CID 143202913) has the molecular formula C31H42O2 and a molecular weight of 446.68 g/mol. Its IUPAC name is ethane;1-(2-ethyl-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)ethanone.

Molecular Properties

Compound Nameethane;1-(2-ethyl-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)ethanone
PubChem CID143202913
Molecular FormulaC31H42O2
Molecular Weight446.68 g/mol
Exact Mass446.32
IUPAC Nameethane;1-(2-ethyl-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)ethanone
SMILESCC.CCc1cc2c(cc1OCc1ccccc1)CCC1C2CCC2(C)C(C(C)=O)CCC12
InChIInChI=1S/C29H36O2.C2H6/c1-4-21-16-25-22(17-28(21)31-18-20-8-6-5-7-9-20)10-11-24-23(25)14-15-29(3)26(19(2)30)12-13-27(24)29;1-2/h5-9,16-17,23-24,26-27H,4,10-15,18H2,1-3H3;1-2H3
InChIKeyFILJLDPELQUISV-UHFFFAOYSA-N
XLogP7.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.68
LogP ≤ 57.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze ethane;1-(2-ethyl-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)ethanone with MolForge

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Related Compounds

(8R,9S,13S,14S)-2-ethyl-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-thione
CID 46197573
(8S,9S,13S,14S,17E)-2-ethyl-17-ethylidene-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene
CID 53363546
5-[[(8S,9S,13R,14S,17R)-2-ethyl-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]methyl]-2-methyltetrazole
CID 25171552
[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-2-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 15291542
(8R,9S,13S,14S,17S)-2-(2-methoxyethoxy)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 66858518
3-[(8R,9S,13S,14S,17R)-2-ethyl-17-hydroxy-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]propanenitrile
CID 66959147
(8R,9S,13S,14S)-13-methyl-3-phenylmethoxy-2-prop-2-enyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 91213641
(8R,9S,13S,14S)-2-ethoxy-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 10787419
(8R,9S,13S,14S)-2-(4-hydroxypentyl)-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 91125285
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(13S,17S)-17-acetyloxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]oxy]oxan-2-yl]methyl acetate
CID 22852762
[(13S,17S)-2-methoxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] carbamate;[(13S,17S)-2-methoxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] N-(2,2,2-trichloroacetyl)carbamate
CID 159829364
[2-ethyl-3-(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-pyridin-2-ylmethanamine
CID 66960120

Frequently Asked Questions

What is the IUPAC name of ethane;1-(2-ethyl-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)ethanone?
The IUPAC name of ethane;1-(2-ethyl-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)ethanone (CID 143202913) is ethane;1-(2-ethyl-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)ethanone.
What is the SMILES notation for ethane;1-(2-ethyl-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)ethanone?
The canonical SMILES for ethane;1-(2-ethyl-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)ethanone is CC.CCc1cc2c(cc1OCc1ccccc1)CCC1C2CCC2(C)C(C(C)=O)CCC12.
What is the InChIKey of ethane;1-(2-ethyl-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)ethanone?
The InChIKey is FILJLDPELQUISV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36O2.C2H6/c1-4-21-16-25-22(17-28(21)31-18-20-8-6-5-7-9-20)10-11-24-23(25)14-15-29(3)26(19(2)30)12-13-27(24)29;1-2/h5-9,16-17,23-24,26-27H,4,10-15,18H2,1-3H3;1-2H3.
What are the key properties of ethane;1-(2-ethyl-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)ethanone?
ethane;1-(2-ethyl-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)ethanone has a molecular weight of 446.68 g/mol, XLogP of 7.92, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(2-ethyl-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)ethanone is sourced from PubChem (CID 143202913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).