ethane;5-hydroxy-4a,7,8-trimethyl-7-(2-oxopentan-3-yl)-5,6,8,8a,9,10-hexahydro-4bH-phenanthren-2-one

C24H38O3 — CID 142968481

IUPACethane;5-hydroxy-4a,7,8-trimethyl-7-(2-oxopentan-3-yl)-5,6,8,8a,9,10-hexahydro-4bH-phenanthren-2-one
SMILESCC.CCC(C(C)=O)C1(C)CC(O)C2C(CCC3=CC(=O)C=CC32C)C1C
InChIInChI=1S/C22H32O3.C2H6/c1-6-18(14(3)23)22(5)12-19(25)20-17(13(22)2)8-7-15-11-16(24)9-10-21(15,20)4;1-2/h9-11,13,17-20,25H,6-8,12H2,1-5H3;1-2H3
InChIKeyRTLROZPMGYOJGU-UHFFFAOYSA-N
MW374.57 g/mol
LogP5.13
Rot. Bonds3

About ethane;5-hydroxy-4a,7,8-trimethyl-7-(2-oxopentan-3-yl)-5,6,8,8a,9,10-hexahydro-4bH-phenanthren-2-one

ethane;5-hydroxy-4a,7,8-trimethyl-7-(2-oxopentan-3-yl)-5,6,8,8a,9,10-hexahydro-4bH-phenanthren-2-one (PubChem CID 142968481) has the molecular formula C24H38O3 and a molecular weight of 374.57 g/mol. Its IUPAC name is ethane;5-hydroxy-4a,7,8-trimethyl-7-(2-oxopentan-3-yl)-5,6,8,8a,9,10-hexahydro-4bH-phenanthren-2-one.

Molecular Properties

Compound Nameethane;5-hydroxy-4a,7,8-trimethyl-7-(2-oxopentan-3-yl)-5,6,8,8a,9,10-hexahydro-4bH-phenanthren-2-one
PubChem CID142968481
Molecular FormulaC24H38O3
Molecular Weight374.57 g/mol
Exact Mass374.28
IUPAC Nameethane;5-hydroxy-4a,7,8-trimethyl-7-(2-oxopentan-3-yl)-5,6,8,8a,9,10-hexahydro-4bH-phenanthren-2-one
SMILESCC.CCC(C(C)=O)C1(C)CC(O)C2C(CCC3=CC(=O)C=CC32C)C1C
InChIInChI=1S/C22H32O3.C2H6/c1-6-18(14(3)23)22(5)12-19(25)20-17(13(22)2)8-7-15-11-16(24)9-10-21(15,20)4;1-2/h9-11,13,17-20,25H,6-8,12H2,1-5H3;1-2H3
InChIKeyRTLROZPMGYOJGU-UHFFFAOYSA-N
XLogP5.13
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.57
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethane;5-hydroxy-4a,7,8-trimethyl-7-(2-oxopentan-3-yl)-5,6,8,8a,9,10-hexahydro-4bH-phenanthren-2-one with MolForge

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Related Compounds

(2R,14S)-16-hydroxy-2,12,14-trimethyltetracyclo[8.6.0.02,7.011,14]hexadeca-3,6-diene-5,13-dione
CID 145003611
9-hydroxy-11-methylpentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-dien-14-one;propan-2-one
CID 143213226
ethane;[(17R)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] propanoate;propan-2-one
CID 142985183
(8S,9R,10R,11R,13R,14R,17R)-17-acetyl-11-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 125036668
11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid
CID 142109511
17-ethyl-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 23331590
(8S,9R,10R,11S,13S,14R,17S)-17-acetyl-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 125462937
(10R,13S,17R)-17-ethyl-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 160840678
(8S,9S,10R,11S,13S,14S,17R)-17-(2-chloroacetyl)-11,17-dihydroxy-10,13-dimethyl-16-methylidene-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one
CID 22793158
(8S,9S,10R,13S,14S,17R)-11-hydroxy-10,13-dimethyl-3-oxo-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 69053799
2-[(8S,9S,10R,13S,14S,17R)-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanoic acid
CID 22826515
(14S)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 142034686

Frequently Asked Questions

What is the IUPAC name of ethane;5-hydroxy-4a,7,8-trimethyl-7-(2-oxopentan-3-yl)-5,6,8,8a,9,10-hexahydro-4bH-phenanthren-2-one?
The IUPAC name of ethane;5-hydroxy-4a,7,8-trimethyl-7-(2-oxopentan-3-yl)-5,6,8,8a,9,10-hexahydro-4bH-phenanthren-2-one (CID 142968481) is ethane;5-hydroxy-4a,7,8-trimethyl-7-(2-oxopentan-3-yl)-5,6,8,8a,9,10-hexahydro-4bH-phenanthren-2-one.
What is the SMILES notation for ethane;5-hydroxy-4a,7,8-trimethyl-7-(2-oxopentan-3-yl)-5,6,8,8a,9,10-hexahydro-4bH-phenanthren-2-one?
The canonical SMILES for ethane;5-hydroxy-4a,7,8-trimethyl-7-(2-oxopentan-3-yl)-5,6,8,8a,9,10-hexahydro-4bH-phenanthren-2-one is CC.CCC(C(C)=O)C1(C)CC(O)C2C(CCC3=CC(=O)C=CC32C)C1C.
What is the InChIKey of ethane;5-hydroxy-4a,7,8-trimethyl-7-(2-oxopentan-3-yl)-5,6,8,8a,9,10-hexahydro-4bH-phenanthren-2-one?
The InChIKey is RTLROZPMGYOJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O3.C2H6/c1-6-18(14(3)23)22(5)12-19(25)20-17(13(22)2)8-7-15-11-16(24)9-10-21(15,20)4;1-2/h9-11,13,17-20,25H,6-8,12H2,1-5H3;1-2H3.
What are the key properties of ethane;5-hydroxy-4a,7,8-trimethyl-7-(2-oxopentan-3-yl)-5,6,8,8a,9,10-hexahydro-4bH-phenanthren-2-one?
ethane;5-hydroxy-4a,7,8-trimethyl-7-(2-oxopentan-3-yl)-5,6,8,8a,9,10-hexahydro-4bH-phenanthren-2-one has a molecular weight of 374.57 g/mol, XLogP of 5.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-hydroxy-4a,7,8-trimethyl-7-(2-oxopentan-3-yl)-5,6,8,8a,9,10-hexahydro-4bH-phenanthren-2-one is sourced from PubChem (CID 142968481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).