(13S,17R)-13-methyl-6-methylidenespiro[2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-2H-furan]-3-one

C22H28O2 — CID 91602166

IUPAC(13S,17R)-13-methyl-6-methylidenespiro[2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-2H-furan]-3-one
SMILESC=C1CC2C(CC[C@@]3(C)C2CC[C@@]32C=CCO2)C2=C1CC(=O)CC2
InChIInChI=1S/C22H28O2/c1-14-12-19-17(16-5-4-15(23)13-18(14)16)6-9-21(2)20(19)7-10-22(21)8-3-11-24-22/h3,8,17,19-20H,1,4-7,9-13H2,2H3/t17?,19?,20?,21-,22-/m0/s1
InChIKeyAAWOKJBVTSZGFS-IYEUZKKOSA-N
MW324.46 g/mol
LogP4.76
Rot. Bonds

About (13S,17R)-13-methyl-6-methylidenespiro[2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-2H-furan]-3-one

(13S,17R)-13-methyl-6-methylidenespiro[2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-2H-furan]-3-one (PubChem CID 91602166) has the molecular formula C22H28O2 and a molecular weight of 324.46 g/mol. Its IUPAC name is (13S,17R)-13-methyl-6-methylidenespiro[2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-2H-furan]-3-one.

Molecular Properties

Compound Name(13S,17R)-13-methyl-6-methylidenespiro[2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-2H-furan]-3-one
PubChem CID91602166
Molecular FormulaC22H28O2
Molecular Weight324.46 g/mol
Exact Mass324.21
IUPAC Name(13S,17R)-13-methyl-6-methylidenespiro[2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-2H-furan]-3-one
SMILESC=C1CC2C(CC[C@@]3(C)C2CC[C@@]32C=CCO2)C2=C1CC(=O)CC2
InChIInChI=1S/C22H28O2/c1-14-12-19-17(16-5-4-15(23)13-18(14)16)6-9-21(2)20(19)7-10-22(21)8-3-11-24-22/h3,8,17,19-20H,1,4-7,9-13H2,2H3/t17?,19?,20?,21-,22-/m0/s1
InChIKeyAAWOKJBVTSZGFS-IYEUZKKOSA-N
XLogP4.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.46
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (13S,17R)-13-methyl-6-methylidenespiro[2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-2H-furan]-3-one with MolForge

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Related Compounds

(5S,7'S)-7'-methyl-17'-methylidenespiro[2H-furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-11(16)-ene]-14'-one
CID 123588100
(8R,9S,13S,14S,17R)-13-methylspiro[1,2,4,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-2H-furan]-3-one
CID 91478963
(5S,7'S)-7'-methyl-17'-methylidenespiro[furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-11(16)-ene]-2,14'-dione
CID 123450274
CID 91005991
CID 91005991
(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
(13S,17R)-7-ethyl-13-methyl-3-nitrosospiro[2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,5'-2H-furan]
CID 91470654
(10R,13S,17R)-7-ethenyl-13-methyl-3-nitrosospiro[2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,5'-2H-furan]
CID 91580887
(6S,8R,9S,13S,14S,17R)-17-acetyl-17-hydroxy-6,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 91527512
(5S,7'S,11'R)-7'-methyl-17'-methylidenespiro[2H-furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-14'-one
CID 58092626
(8R,9S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 22852840
(8S,9R,13S,14R,17R)-17-ethynyl-17-hydroxy-13-methyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 7061271
[(13S)-17-acetyl-6,13-dimethyl-3-oxo-1,2,4,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 91427008

Frequently Asked Questions

What is the IUPAC name of (13S,17R)-13-methyl-6-methylidenespiro[2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-2H-furan]-3-one?
The IUPAC name of (13S,17R)-13-methyl-6-methylidenespiro[2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-2H-furan]-3-one (CID 91602166) is (13S,17R)-13-methyl-6-methylidenespiro[2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-2H-furan]-3-one.
What is the SMILES notation for (13S,17R)-13-methyl-6-methylidenespiro[2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-2H-furan]-3-one?
The canonical SMILES for (13S,17R)-13-methyl-6-methylidenespiro[2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-2H-furan]-3-one is C=C1CC2C(CC[C@@]3(C)C2CC[C@@]32C=CCO2)C2=C1CC(=O)CC2.
What is the InChIKey of (13S,17R)-13-methyl-6-methylidenespiro[2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-2H-furan]-3-one?
The InChIKey is AAWOKJBVTSZGFS-IYEUZKKOSA-N. The full InChI is InChI=1S/C22H28O2/c1-14-12-19-17(16-5-4-15(23)13-18(14)16)6-9-21(2)20(19)7-10-22(21)8-3-11-24-22/h3,8,17,19-20H,1,4-7,9-13H2,2H3/t17?,19?,20?,21-,22-/m0/s1.
What are the key properties of (13S,17R)-13-methyl-6-methylidenespiro[2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-2H-furan]-3-one?
(13S,17R)-13-methyl-6-methylidenespiro[2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-2H-furan]-3-one has a molecular weight of 324.46 g/mol, XLogP of 4.76, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (13S,17R)-13-methyl-6-methylidenespiro[2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-2H-furan]-3-one is sourced from PubChem (CID 91602166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).