(10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) acetate;(4E)-4-methylhepta-1,4-diene

C29H44O3 — CID 144540780

IUPAC(10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) acetate;(4E)-4-methylhepta-1,4-diene
SMILESC=CC/C(C)=C/CC.CC(=O)OC1CCC2(C)C(=CCC3C4CCC(=O)C4(C)CCC32)C1
InChIInChI=1S/C21H30O3.C8H14/c1-13(22)24-15-8-10-20(2)14(12-15)4-5-16-17-6-7-19(23)21(17,3)11-9-18(16)20;1-4-6-8(3)7-5-2/h4,15-18H,5-12H2,1-3H3;4,7H,1,5-6H2,2-3H3/b;8-7+
InChIKeyVHTRRVNDYMTKNY-ILHSMLOTSA-N
MW440.67 g/mol
LogP7.37
Rot. Bonds4

About (10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) acetate;(4E)-4-methylhepta-1,4-diene

(10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) acetate;(4E)-4-methylhepta-1,4-diene (PubChem CID 144540780) has the molecular formula C29H44O3 and a molecular weight of 440.67 g/mol. Its IUPAC name is (10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) acetate;(4E)-4-methylhepta-1,4-diene.

Molecular Properties

Compound Name(10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) acetate;(4E)-4-methylhepta-1,4-diene
PubChem CID144540780
Molecular FormulaC29H44O3
Molecular Weight440.67 g/mol
Exact Mass440.33
IUPAC Name(10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) acetate;(4E)-4-methylhepta-1,4-diene
SMILESC=CC/C(C)=C/CC.CC(=O)OC1CCC2(C)C(=CCC3C4CCC(=O)C4(C)CCC32)C1
InChIInChI=1S/C21H30O3.C8H14/c1-13(22)24-15-8-10-20(2)14(12-15)4-5-16-17-6-7-19(23)21(17,3)11-9-18(16)20;1-4-6-8(3)7-5-2/h4,15-18H,5-12H2,1-3H3;4,7H,1,5-6H2,2-3H3/b;8-7+
InChIKeyVHTRRVNDYMTKNY-ILHSMLOTSA-N
XLogP7.37
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.67
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) acetate;(4E)-4-methylhepta-1,4-diene with MolForge

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Related Compounds

[(3S,8R,9S,10R,13S,14R)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11878079
[(3S,10R)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 143189890
[(3S,10R,13S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] propanoate
CID 177275611
[(3S,10R,13S)-10,13-dimethyl-7,17-dioxo-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;[(3S,10R,13S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 158656150
bis[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] butanedioate
CID 67415839
[(3S,8S,9S,10S,13S,14S)-10-(iodomethyl)-13-methyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 14444813
[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] undec-10-enoate
CID 57331931
[(3S,8R,9R,10R,13R,14R)-10,13-dimethyl-11,17-dioxo-2,3,4,7,8,9,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124915026
[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-chloroacetate
CID 99573896
[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxycarbonyloxymethyl-diethyl-prop-2-enylazanium
CID 10054051
(10,13-dimethyl-17-prop-2-enylidene-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) acetate
CID 5151149
[(3R,8S,9R,10R,13R,14R)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] heptanoate
CID 124897796

Frequently Asked Questions

What is the IUPAC name of (10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) acetate;(4E)-4-methylhepta-1,4-diene?
The IUPAC name of (10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) acetate;(4E)-4-methylhepta-1,4-diene (CID 144540780) is (10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) acetate;(4E)-4-methylhepta-1,4-diene.
What is the SMILES notation for (10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) acetate;(4E)-4-methylhepta-1,4-diene?
The canonical SMILES for (10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) acetate;(4E)-4-methylhepta-1,4-diene is C=CC/C(C)=C/CC.CC(=O)OC1CCC2(C)C(=CCC3C4CCC(=O)C4(C)CCC32)C1.
What is the InChIKey of (10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) acetate;(4E)-4-methylhepta-1,4-diene?
The InChIKey is VHTRRVNDYMTKNY-ILHSMLOTSA-N. The full InChI is InChI=1S/C21H30O3.C8H14/c1-13(22)24-15-8-10-20(2)14(12-15)4-5-16-17-6-7-19(23)21(17,3)11-9-18(16)20;1-4-6-8(3)7-5-2/h4,15-18H,5-12H2,1-3H3;4,7H,1,5-6H2,2-3H3/b;8-7+.
What are the key properties of (10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) acetate;(4E)-4-methylhepta-1,4-diene?
(10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) acetate;(4E)-4-methylhepta-1,4-diene has a molecular weight of 440.67 g/mol, XLogP of 7.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) acetate;(4E)-4-methylhepta-1,4-diene is sourced from PubChem (CID 144540780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).