(10R,13S,17R)-7-ethenyl-13-methylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-furan]-2',3-dione

C23H28O3 — CID 58115335

IUPAC(10R,13S,17R)-7-ethenyl-13-methylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-furan]-2',3-dione
SMILESC=CC1CC2=CC(=O)CC[C@@H]2C2CC[C@@]3(C)C(CC[C@@]34C=CC(=O)O4)C12
InChIInChI=1S/C23H28O3/c1-3-14-12-15-13-16(24)4-5-17(15)18-6-9-22(2)19(21(14)18)7-10-23(22)11-8-20(25)26-23/h3,8,11,13-14,17-19,21H,1,4-7,9-10,12H2,2H3/t14?,17-,18?,19?,21?,22-,23+/m0/s1
InChIKeyNPQJUXZKYVHMNY-SHWFBYHASA-N
MW352.47 g/mol
LogP4.39
Rot. Bonds1

About (10R,13S,17R)-7-ethenyl-13-methylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-furan]-2',3-dione

(10R,13S,17R)-7-ethenyl-13-methylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-furan]-2',3-dione (PubChem CID 58115335) has the molecular formula C23H28O3 and a molecular weight of 352.47 g/mol. Its IUPAC name is (10R,13S,17R)-7-ethenyl-13-methylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-furan]-2',3-dione.

Molecular Properties

Compound Name(10R,13S,17R)-7-ethenyl-13-methylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-furan]-2',3-dione
PubChem CID58115335
Molecular FormulaC23H28O3
Molecular Weight352.47 g/mol
Exact Mass352.20
IUPAC Name(10R,13S,17R)-7-ethenyl-13-methylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-furan]-2',3-dione
SMILESC=CC1CC2=CC(=O)CC[C@@H]2C2CC[C@@]3(C)C(CC[C@@]34C=CC(=O)O4)C12
InChIInChI=1S/C23H28O3/c1-3-14-12-15-13-16(24)4-5-17(15)18-6-9-22(2)19(21(14)18)7-10-23(22)11-8-20(25)26-23/h3,8,11,13-14,17-19,21H,1,4-7,9-10,12H2,2H3/t14?,17-,18?,19?,21?,22-,23+/m0/s1
InChIKeyNPQJUXZKYVHMNY-SHWFBYHASA-N
XLogP4.39
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.47
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (10R,13S,17R)-7-ethenyl-13-methylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-furan]-2',3-dione with MolForge

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Related Compounds

(10R,13S,17R)-3-amino-7-ethenyl-13-methylspiro[2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-furan]-2'-one
CID 123444569
(8R,9S,13R,14S,17S)-7-ethenyl-13,17-dimethyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 59294664
(10R,13S,17R)-7,13-diethylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-furan]-2',3-dione
CID 58115342
(7S,8R,9S,10R,13S,14S,17S)-7-ethenyl-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
CID 25124607
(1'R,2'S,3'R,5S,5'R,7'S,10'S,11'R,18'R)-7',18'-dimethylspiro[furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-2,14'-dione
CID 58109811
(5S,7'S,11'R)-7',18'-dimethylspiro[furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-2,14'-dione
CID 58109813
(10'R,14'S)-14'-methylspiro[2H-furan-5,15'-pentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-ene]-7'-one
CID 143827673
(Z)-3-[(1R,2S,3S,5S,6S,7S,10S,11R,18R)-18-ethenyl-6-hydroxy-7-methyl-14-oxo-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-enyl]prop-2-enoic acid
CID 66844660
(7S,13S,17S)-17-(1-but-3-ynyltriazol-4-yl)-7-ethenyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 167089386
S-(10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-furan]-7-yl) ethanethioate
CID 14748916
(1'R,2'R,3'R,5S,5'R,7'S,10'S,11'R)-7'-methylspiro[furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-2,14'-dione
CID 42642633
(5S,7'S,11'R)-18'-ethenyl-7'-ethylspiro[oxolane-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-2,14'-dione
CID 59612687

Frequently Asked Questions

What is the IUPAC name of (10R,13S,17R)-7-ethenyl-13-methylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-furan]-2',3-dione?
The IUPAC name of (10R,13S,17R)-7-ethenyl-13-methylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-furan]-2',3-dione (CID 58115335) is (10R,13S,17R)-7-ethenyl-13-methylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-furan]-2',3-dione.
What is the SMILES notation for (10R,13S,17R)-7-ethenyl-13-methylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-furan]-2',3-dione?
The canonical SMILES for (10R,13S,17R)-7-ethenyl-13-methylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-furan]-2',3-dione is C=CC1CC2=CC(=O)CC[C@@H]2C2CC[C@@]3(C)C(CC[C@@]34C=CC(=O)O4)C12.
What is the InChIKey of (10R,13S,17R)-7-ethenyl-13-methylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-furan]-2',3-dione?
The InChIKey is NPQJUXZKYVHMNY-SHWFBYHASA-N. The full InChI is InChI=1S/C23H28O3/c1-3-14-12-15-13-16(24)4-5-17(15)18-6-9-22(2)19(21(14)18)7-10-23(22)11-8-20(25)26-23/h3,8,11,13-14,17-19,21H,1,4-7,9-10,12H2,2H3/t14?,17-,18?,19?,21?,22-,23+/m0/s1.
What are the key properties of (10R,13S,17R)-7-ethenyl-13-methylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-furan]-2',3-dione?
(10R,13S,17R)-7-ethenyl-13-methylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-furan]-2',3-dione has a molecular weight of 352.47 g/mol, XLogP of 4.39, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,13S,17R)-7-ethenyl-13-methylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-furan]-2',3-dione is sourced from PubChem (CID 58115335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).