(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

C21H26O2 — CID 91478963

IUPAC(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
SMILESC[C@]12CC[C@@H]3C4=C(C=C[C@H]3[C@@H]1CC[C@@]21C=CCO1)CC(=O)CC4
InChIInChI=1S/C21H26O2/c1-20-10-7-17-16-6-4-15(22)13-14(16)3-5-18(17)19(20)8-11-21(20)9-2-12-23-21/h2-3,5,9,17-19H,4,6-8,10-13H2,1H3/t17-,18-,19+,20+,21+/m1/s1
InChIKeyDEWKUIAMMGMLFO-MJCUULBUSA-N
MW310.44 g/mol
LogP4.37
Rot. Bonds

About (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

(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 (PubChem CID 91478963) has the molecular formula C21H26O2 and a molecular weight of 310.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID91478963
Molecular FormulaC21H26O2
Molecular Weight310.44 g/mol
Exact Mass310.19
IUPAC Name(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
SMILESC[C@]12CC[C@@H]3C4=C(C=C[C@H]3[C@@H]1CC[C@@]21C=CCO1)CC(=O)CC4
InChIInChI=1S/C21H26O2/c1-20-10-7-17-16-6-4-15(22)13-14(16)3-5-18(17)19(20)8-11-21(20)9-2-12-23-21/h2-3,5,9,17-19H,4,6-8,10-13H2,1H3/t17-,18-,19+,20+,21+/m1/s1
InChIKeyDEWKUIAMMGMLFO-MJCUULBUSA-N
XLogP4.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(13S,17R)-13-ethyl-3-nitrosospiro[2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-2H-furan]
CID 91017841
(3'S,5S,5'S,7'S)-7'-ethylspiro[2H-furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-11(16),17-diene]-14'-one
CID 123860026
(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
(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
CID 91005991
CID 91005991
(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
[(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
(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
(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
(10'R,13'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene]-3'-one
CID 59853541
(13S)-13-methylspiro[1,2,8,9,10,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-3,4-didehydro-2H-furan]-3-one
CID 143827627

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]12CC[C@@H]3C4=C(C=C[C@H]3[C@@H]1CC[C@@]21C=CCO1)CC(=O)CC4.
What is the InChIKey of (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?
The InChIKey is DEWKUIAMMGMLFO-MJCUULBUSA-N. The full InChI is InChI=1S/C21H26O2/c1-20-10-7-17-16-6-4-15(22)13-14(16)3-5-18(17)19(20)8-11-21(20)9-2-12-23-21/h2-3,5,9,17-19H,4,6-8,10-13H2,1H3/t17-,18-,19+,20+,21+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 310.44 g/mol, XLogP of 4.37, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 91478963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).