(10R,13S,17R)-13-methyl-6-methylidenespiro[2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione

C22H28O3 — CID 88984992

IUPAC(10R,13S,17R)-13-methyl-6-methylidenespiro[2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
SMILESC=C1CC2C(CC[C@@]3(C)C2CC[C@@]32CCC(=O)O2)[C@H]2CCC(=O)C=C12
InChIInChI=1S/C22H28O3/c1-13-11-18-16(15-4-3-14(23)12-17(13)15)5-8-21(2)19(18)6-9-22(21)10-7-20(24)25-22/h12,15-16,18-19H,1,3-11H2,2H3/t15-,16?,18?,19?,21+,22-/m1/s1
InChIKeyXYHHAFACJQASSH-MTISRRELSA-N
MW340.46 g/mol
LogP4.37
Rot. Bonds

About (10R,13S,17R)-13-methyl-6-methylidenespiro[2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione

(10R,13S,17R)-13-methyl-6-methylidenespiro[2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione (PubChem CID 88984992) has the molecular formula C22H28O3 and a molecular weight of 340.46 g/mol. Its IUPAC name is (10R,13S,17R)-13-methyl-6-methylidenespiro[2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione.

Molecular Properties

Compound Name(10R,13S,17R)-13-methyl-6-methylidenespiro[2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
PubChem CID88984992
Molecular FormulaC22H28O3
Molecular Weight340.46 g/mol
Exact Mass340.20
IUPAC Name(10R,13S,17R)-13-methyl-6-methylidenespiro[2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
SMILESC=C1CC2C(CC[C@@]3(C)C2CC[C@@]32CCC(=O)O2)[C@H]2CCC(=O)C=C12
InChIInChI=1S/C22H28O3/c1-13-11-18-16(15-4-3-14(23)12-17(13)15)5-8-21(2)19(18)6-9-22(21)10-7-20(24)25-22/h12,15-16,18-19H,1,3-11H2,2H3/t15-,16?,18?,19?,21+,22-/m1/s1
InChIKeyXYHHAFACJQASSH-MTISRRELSA-N
XLogP4.37
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.46
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (10R,13S,17R)-13-methyl-6-methylidenespiro[2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione with MolForge

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Related Compounds

(8R,9S,10R,13S,14S)-13-methyl-6-methylidene-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 149159056
[(13S,17R)-17-acetyl-13-methyl-6-methylidene-3-oxo-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 45357920
(10R,13S,17S)-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
CID 18594033
(8R,9S,10S,13R,14R,17R)-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
CID 11888958
(8R,9R,10R,13S,14S,17R)-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
CID 7076287
(7R,8R,9S,10R,13S,14S,17R)-13-methyl-3,5'-dioxospiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-7-carbonitrile
CID 90679210
(10R,17R)-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione;methyl formate
CID 143813059
(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
(8S,9S,10R,13S,14S,17R)-10,13-dimethylspiro[1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2',3,11-trione
CID 95560774
(4'R,5R,10'R,14'S)-10',14'-dimethylspiro[oxolane-5,15'-pentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-ene]-2,7'-dione
CID 50909327
S-(10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-1-yl) methanethioate
CID 59409133
(10S,13S,17R)-9,10,13-trimethylspiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
CID 143291110

Frequently Asked Questions

What is the IUPAC name of (10R,13S,17R)-13-methyl-6-methylidenespiro[2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione?
The IUPAC name of (10R,13S,17R)-13-methyl-6-methylidenespiro[2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione (CID 88984992) is (10R,13S,17R)-13-methyl-6-methylidenespiro[2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione.
What is the SMILES notation for (10R,13S,17R)-13-methyl-6-methylidenespiro[2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione?
The canonical SMILES for (10R,13S,17R)-13-methyl-6-methylidenespiro[2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione is C=C1CC2C(CC[C@@]3(C)C2CC[C@@]32CCC(=O)O2)[C@H]2CCC(=O)C=C12.
What is the InChIKey of (10R,13S,17R)-13-methyl-6-methylidenespiro[2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione?
The InChIKey is XYHHAFACJQASSH-MTISRRELSA-N. The full InChI is InChI=1S/C22H28O3/c1-13-11-18-16(15-4-3-14(23)12-17(13)15)5-8-21(2)19(18)6-9-22(21)10-7-20(24)25-22/h12,15-16,18-19H,1,3-11H2,2H3/t15-,16?,18?,19?,21+,22-/m1/s1.
What are the key properties of (10R,13S,17R)-13-methyl-6-methylidenespiro[2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione?
(10R,13S,17R)-13-methyl-6-methylidenespiro[2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione has a molecular weight of 340.46 g/mol, XLogP of 4.37, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,13S,17R)-13-methyl-6-methylidenespiro[2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione is sourced from PubChem (CID 88984992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).