(17E)-17-ethylidene-1,2,6,7,8,9,10,11,12,13,14,15-dodecahydrocyclopenta[a]phenanthrene-3,16-dione

C19H24O2 — CID 118550472

IUPAC(17E)-17-ethylidene-1,2,6,7,8,9,10,11,12,13,14,15-dodecahydrocyclopenta[a]phenanthrene-3,16-dione
SMILESC/C=C1/C(=O)CC2C1CCC1C3CCC(=O)C=C3CCC12
InChIInChI=1S/C19H24O2/c1-2-13-15-7-8-16-14-6-4-12(20)9-11(14)3-5-17(16)18(15)10-19(13)21/h2,9,14-18H,3-8,10H2,1H3/b13-2+
InChIKeyYWUPMDGCGBYGKI-XNJYKOPJSA-N
MW284.40 g/mol
LogP3.86
Rot. Bonds

About (17E)-17-ethylidene-1,2,6,7,8,9,10,11,12,13,14,15-dodecahydrocyclopenta[a]phenanthrene-3,16-dione

(17E)-17-ethylidene-1,2,6,7,8,9,10,11,12,13,14,15-dodecahydrocyclopenta[a]phenanthrene-3,16-dione (PubChem CID 118550472) has the molecular formula C19H24O2 and a molecular weight of 284.40 g/mol. Its IUPAC name is (17E)-17-ethylidene-1,2,6,7,8,9,10,11,12,13,14,15-dodecahydrocyclopenta[a]phenanthrene-3,16-dione.

Molecular Properties

Compound Name(17E)-17-ethylidene-1,2,6,7,8,9,10,11,12,13,14,15-dodecahydrocyclopenta[a]phenanthrene-3,16-dione
PubChem CID118550472
Molecular FormulaC19H24O2
Molecular Weight284.40 g/mol
Exact Mass284.18
IUPAC Name(17E)-17-ethylidene-1,2,6,7,8,9,10,11,12,13,14,15-dodecahydrocyclopenta[a]phenanthrene-3,16-dione
SMILESC/C=C1/C(=O)CC2C1CCC1C3CCC(=O)C=C3CCC12
InChIInChI=1S/C19H24O2/c1-2-13-15-7-8-16-14-6-4-12(20)9-11(14)3-5-17(16)18(15)10-19(13)21/h2,9,14-18H,3-8,10H2,1H3/b13-2+
InChIKeyYWUPMDGCGBYGKI-XNJYKOPJSA-N
XLogP3.86
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(8R,10S,13S)-2,6,7,8,9,10,11,12,13,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-dione
CID 144685585
(10R,13S,17Z)-17-ethylidene-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 59958333
carbanide;ethane;1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-id-3-one;tungsten(2+)
CID 176554573
(8S,9S,10R,13S,14S,17S)-17-(3-hydroxyprop-1-ynyl)-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 57177214
13-methyl-1,2,6,7,8,9,10,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,16-dione
CID 162978922
(8R,9S,10R,13S,14S)-15-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 70893591
(8R,9R,10R,13S,14R)-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 6545378
(8S,9R,10S,13R,14R)-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 7213685
(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
(8R,9S,10R,13R,14R,17R)-17-acetyl-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 125027643
13-methyl-2,6,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 18459207
(8R,9S,10R,13S,14R,17R)-17-hydroxy-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 7048586

Frequently Asked Questions

What is the IUPAC name of (17E)-17-ethylidene-1,2,6,7,8,9,10,11,12,13,14,15-dodecahydrocyclopenta[a]phenanthrene-3,16-dione?
The IUPAC name of (17E)-17-ethylidene-1,2,6,7,8,9,10,11,12,13,14,15-dodecahydrocyclopenta[a]phenanthrene-3,16-dione (CID 118550472) is (17E)-17-ethylidene-1,2,6,7,8,9,10,11,12,13,14,15-dodecahydrocyclopenta[a]phenanthrene-3,16-dione.
What is the SMILES notation for (17E)-17-ethylidene-1,2,6,7,8,9,10,11,12,13,14,15-dodecahydrocyclopenta[a]phenanthrene-3,16-dione?
The canonical SMILES for (17E)-17-ethylidene-1,2,6,7,8,9,10,11,12,13,14,15-dodecahydrocyclopenta[a]phenanthrene-3,16-dione is C/C=C1/C(=O)CC2C1CCC1C3CCC(=O)C=C3CCC12.
What is the InChIKey of (17E)-17-ethylidene-1,2,6,7,8,9,10,11,12,13,14,15-dodecahydrocyclopenta[a]phenanthrene-3,16-dione?
The InChIKey is YWUPMDGCGBYGKI-XNJYKOPJSA-N. The full InChI is InChI=1S/C19H24O2/c1-2-13-15-7-8-16-14-6-4-12(20)9-11(14)3-5-17(16)18(15)10-19(13)21/h2,9,14-18H,3-8,10H2,1H3/b13-2+.
What are the key properties of (17E)-17-ethylidene-1,2,6,7,8,9,10,11,12,13,14,15-dodecahydrocyclopenta[a]phenanthrene-3,16-dione?
(17E)-17-ethylidene-1,2,6,7,8,9,10,11,12,13,14,15-dodecahydrocyclopenta[a]phenanthrene-3,16-dione has a molecular weight of 284.40 g/mol, XLogP of 3.86, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (17E)-17-ethylidene-1,2,6,7,8,9,10,11,12,13,14,15-dodecahydrocyclopenta[a]phenanthrene-3,16-dione is sourced from PubChem (CID 118550472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).