(8R,9S,13S,14S,16S)-13-ethyl-3-hydroxy-16-prop-2-enyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;methoxymethane

C24H34O3 — CID 70549753

IUPAC(8R,9S,13S,14S,16S)-13-ethyl-3-hydroxy-16-prop-2-enyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;methoxymethane
SMILESC=CC[C@H]1C[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]2(CC)C1=O.COC
InChIInChI=1S/C22H28O2.C2H6O/c1-3-5-15-13-20-19-8-6-14-12-16(23)7-9-17(14)18(19)10-11-22(20,4-2)21(15)24;1-3-2/h3,7,9,12,15,18-20,23H,1,4-6,8,10-11,13H2,2H3;1-2H3/t15-,18+,19+,20-,22-;/m0./s1
InChIKeyLXHWLOXLIFXPRE-STFGOWNHSA-N
MW370.53 g/mol
LogP5.27
Rot. Bonds3

About (8R,9S,13S,14S,16S)-13-ethyl-3-hydroxy-16-prop-2-enyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;methoxymethane

(8R,9S,13S,14S,16S)-13-ethyl-3-hydroxy-16-prop-2-enyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;methoxymethane (PubChem CID 70549753) has the molecular formula C24H34O3 and a molecular weight of 370.53 g/mol. Its IUPAC name is (8R,9S,13S,14S,16S)-13-ethyl-3-hydroxy-16-prop-2-enyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;methoxymethane.

Molecular Properties

Compound Name(8R,9S,13S,14S,16S)-13-ethyl-3-hydroxy-16-prop-2-enyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;methoxymethane
PubChem CID70549753
Molecular FormulaC24H34O3
Molecular Weight370.53 g/mol
Exact Mass370.25
IUPAC Name(8R,9S,13S,14S,16S)-13-ethyl-3-hydroxy-16-prop-2-enyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;methoxymethane
SMILESC=CC[C@H]1C[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]2(CC)C1=O.COC
InChIInChI=1S/C22H28O2.C2H6O/c1-3-5-15-13-20-19-8-6-14-12-16(23)7-9-17(14)18(19)10-11-22(20,4-2)21(15)24;1-3-2/h3,7,9,12,15,18-20,23H,1,4-6,8,10-11,13H2,2H3;1-2H3/t15-,18+,19+,20-,22-;/m0./s1
InChIKeyLXHWLOXLIFXPRE-STFGOWNHSA-N
XLogP5.27
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.53
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (8R,9S,13S,14S,16S)-13-ethyl-3-hydroxy-16-prop-2-enyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;methoxymethane with MolForge

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Related Compounds

(8R,9S,13S,14S,16R)-2-chloro-13-ethyl-16-fluoro-3-hydroxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 11580851
(2R,4aS,4bR,10bS,12aS)-12a-ethyl-2-fluoro-8-hydroxy-9-prop-2-enyl-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-1-one
CID 11530519
N,N-diethyl-2-[(8R,9S,13S,14S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]acetamide
CID 53322480
methyl (13S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-16-carboxylate
CID 58621961
2-[(8R,9S,13S,14S,16R)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]-N-methylacetamide
CID 11244755
(8R,9S,13S,14S,15R,17S)-13-methyl-15-prop-2-enyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 21076461
8-hydroxy-12a-methyl-2-prop-2-enyl-4,4a,4b,5,6,10b,11,12-octahydronaphtho[2,1-f]isoquinoline-1,3-dione
CID 4315821
ethyl 2-[(13S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]-2-oxoacetate
CID 90930207
(8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;propanoic acid
CID 70249136
3-hydroxy-13-methyl-16-(2-methylpropylidene)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
CID 72983285
ethane;(14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 145187135
(13S,17Z)-13-methyl-17-propylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 59958317

Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S,16S)-13-ethyl-3-hydroxy-16-prop-2-enyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;methoxymethane?
The IUPAC name of (8R,9S,13S,14S,16S)-13-ethyl-3-hydroxy-16-prop-2-enyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;methoxymethane (CID 70549753) is (8R,9S,13S,14S,16S)-13-ethyl-3-hydroxy-16-prop-2-enyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;methoxymethane.
What is the SMILES notation for (8R,9S,13S,14S,16S)-13-ethyl-3-hydroxy-16-prop-2-enyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;methoxymethane?
The canonical SMILES for (8R,9S,13S,14S,16S)-13-ethyl-3-hydroxy-16-prop-2-enyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;methoxymethane is C=CC[C@H]1C[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]2(CC)C1=O.COC.
What is the InChIKey of (8R,9S,13S,14S,16S)-13-ethyl-3-hydroxy-16-prop-2-enyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;methoxymethane?
The InChIKey is LXHWLOXLIFXPRE-STFGOWNHSA-N. The full InChI is InChI=1S/C22H28O2.C2H6O/c1-3-5-15-13-20-19-8-6-14-12-16(23)7-9-17(14)18(19)10-11-22(20,4-2)21(15)24;1-3-2/h3,7,9,12,15,18-20,23H,1,4-6,8,10-11,13H2,2H3;1-2H3/t15-,18+,19+,20-,22-;/m0./s1.
What are the key properties of (8R,9S,13S,14S,16S)-13-ethyl-3-hydroxy-16-prop-2-enyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;methoxymethane?
(8R,9S,13S,14S,16S)-13-ethyl-3-hydroxy-16-prop-2-enyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;methoxymethane has a molecular weight of 370.53 g/mol, XLogP of 5.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14S,16S)-13-ethyl-3-hydroxy-16-prop-2-enyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;methoxymethane is sourced from PubChem (CID 70549753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).