ethene;(17S)-13-ethyl-17-hydroxy-17-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one

C22H34O2 — CID 142561507

IUPACethene;(17S)-13-ethyl-17-hydroxy-17-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESC=C.CCC12CCC3C4CCC(=O)C=C4CCC3C1CC[C@]2(C)O
InChIInChI=1S/C20H30O2.C2H4/c1-3-20-11-8-16-15-7-5-14(21)12-13(15)4-6-17(16)18(20)9-10-19(20,2)22;1-2/h12,15-18,22H,3-11H2,1-2H3;1-2H2/t15?,16?,17?,18?,19-,20?;/m0./s1
InChIKeyGJYWFRCKABUDFZ-FMUOOHASSA-N
MW330.51 g/mol
LogP5.07
Rot. Bonds1

About ethene;(17S)-13-ethyl-17-hydroxy-17-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one

ethene;(17S)-13-ethyl-17-hydroxy-17-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 142561507) has the molecular formula C22H34O2 and a molecular weight of 330.51 g/mol. Its IUPAC name is ethene;(17S)-13-ethyl-17-hydroxy-17-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Nameethene;(17S)-13-ethyl-17-hydroxy-17-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
PubChem CID142561507
Molecular FormulaC22H34O2
Molecular Weight330.51 g/mol
Exact Mass330.26
IUPAC Nameethene;(17S)-13-ethyl-17-hydroxy-17-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESC=C.CCC12CCC3C4CCC(=O)C=C4CCC3C1CC[C@]2(C)O
InChIInChI=1S/C20H30O2.C2H4/c1-3-20-11-8-16-15-7-5-14(21)12-13(15)4-6-17(16)18(20)9-10-19(20,2)22;1-2/h12,15-18,22H,3-11H2,1-2H3;1-2H2/t15?,16?,17?,18?,19-,20?;/m0./s1
InChIKeyGJYWFRCKABUDFZ-FMUOOHASSA-N
XLogP5.07
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.51
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(8R,9S,10R,14S,17R)-13-ethyl-17-hydroxy-17-propa-1,2-dienyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 22794963
(8S,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 12598305
(8R,9S,10R,13R,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 6973662
(10R,13S,17R)-13-ethyl-17-hydroxy-17-[(Z)-3-hydroxyprop-1-enyl]-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 59617862
(8R,9S,10R,13S,14S,17S)-17-ethyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 5858
(17R)-17-ethyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 6432525
(8R,9S,10R,13S,14S,17S)-13-ethyl-17-[2-[4-[2-[(8R,9S,10R,13S,14S,17S)-13-ethyl-17-hydroxy-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethynyl]phenyl]ethynyl]-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 102335618
(8R,9S,10R,13S,14S,17R)-13-ethyl-17-methoxy-17-propa-1,2-dienyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 88834507
5-[[(17S)-13-ethyl-17-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-5-oxopentanoic acid
CID 163758021
(8S,9S,10R,13S,14S,17S)-13,17-diethyl-17-hydroxy-11-methylidene-2,6,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 69277877
(10R,13S)-13-methyl-17-methylidene-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 54181393
(8S,9S,10R,13S,14R,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthren-3-one
CID 129317582

Frequently Asked Questions

What is the IUPAC name of ethene;(17S)-13-ethyl-17-hydroxy-17-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of ethene;(17S)-13-ethyl-17-hydroxy-17-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one (CID 142561507) is ethene;(17S)-13-ethyl-17-hydroxy-17-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for ethene;(17S)-13-ethyl-17-hydroxy-17-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for ethene;(17S)-13-ethyl-17-hydroxy-17-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one is C=C.CCC12CCC3C4CCC(=O)C=C4CCC3C1CC[C@]2(C)O.
What is the InChIKey of ethene;(17S)-13-ethyl-17-hydroxy-17-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is GJYWFRCKABUDFZ-FMUOOHASSA-N. The full InChI is InChI=1S/C20H30O2.C2H4/c1-3-20-11-8-16-15-7-5-14(21)12-13(15)4-6-17(16)18(20)9-10-19(20,2)22;1-2/h12,15-18,22H,3-11H2,1-2H3;1-2H2/t15?,16?,17?,18?,19-,20?;/m0./s1.
What are the key properties of ethene;(17S)-13-ethyl-17-hydroxy-17-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one?
ethene;(17S)-13-ethyl-17-hydroxy-17-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 330.51 g/mol, XLogP of 5.07, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;(17S)-13-ethyl-17-hydroxy-17-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 142561507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).