(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

C24H32O3 — CID 58115342

IUPAC(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
SMILESCCC1CC2=CC(=O)CC[C@@H]2C2CC[C@@]3(CC)C(CC[C@@]34C=CC(=O)O4)C12
InChIInChI=1S/C24H32O3/c1-3-15-13-16-14-17(25)5-6-18(16)19-7-10-23(4-2)20(22(15)19)8-11-24(23)12-9-21(26)27-24/h9,12,14-15,18-20,22H,3-8,10-11,13H2,1-2H3/t15?,18-,19?,20?,22?,23-,24+/m0/s1
InChIKeyQOKBDMCTJPOERX-WAENKARMSA-N
MW368.52 g/mol
LogP5.01
Rot. Bonds2

About (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

(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 (PubChem CID 58115342) has the molecular formula C24H32O3 and a molecular weight of 368.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58115342
Molecular FormulaC24H32O3
Molecular Weight368.52 g/mol
Exact Mass368.24
IUPAC Name(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
SMILESCCC1CC2=CC(=O)CC[C@@H]2C2CC[C@@]3(CC)C(CC[C@@]34C=CC(=O)O4)C12
InChIInChI=1S/C24H32O3/c1-3-15-13-16-14-17(25)5-6-18(16)19-7-10-23(4-2)20(22(15)19)8-11-24(23)12-9-21(26)27-24/h9,12,14-15,18-20,22H,3-8,10-11,13H2,1-2H3/t15?,18-,19?,20?,22?,23-,24+/m0/s1
InChIKeyQOKBDMCTJPOERX-WAENKARMSA-N
XLogP5.01
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.52
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Related Compounds

(13S)-13-ethylspiro[1,2,8,9,10,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-furan]-2',3-dione
CID 143827580
(7S,8R,9S,10R,13S,14S,17S)-7,13-diethyl-17-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17-carbonitrile
CID 68914388
(10R,13S,17R)-7-cyclopropyl-13-ethyl-3-iminospiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-furan]-2'-one;hydrate
CID 158896777
(13S,17R)-7,13-diethylspiro[1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-furan]-2',3-dione
CID 123675578
(6R,8R,9S,10R,13S,14S,17R)-13-ethyl-6-(hydroxymethyl)spiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-furan]-2',3-dione
CID 58115316
(5R,10'R,14'S)-14'-ethyl-7'-hydroxyiminospiro[furan-5,15'-pentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-ene]-2-one
CID 158031618
(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
(7S,8R,9S,10R,13S,14S,17S)-17-amino-7-ethyl-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 70881736
(10R,13S,17R)-13-ethyl-3-imino-6-methylidenespiro[2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-furan]-2'-one
CID 58115340
(7S)-13-ethyl-7-methylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one
CID 70992296
7,18-diethylpentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-en-14-one
CID 70991707
(Z)-3-[(1R,2S,3R,5R,6S,7S,10S,11R,18S)-7,18-diethyl-6-hydroxy-14-oxo-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-enyl]prop-2-enoic acid
CID 66844954

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC1CC2=CC(=O)CC[C@@H]2C2CC[C@@]3(CC)C(CC[C@@]34C=CC(=O)O4)C12.
What is the InChIKey of (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?
The InChIKey is QOKBDMCTJPOERX-WAENKARMSA-N. The full InChI is InChI=1S/C24H32O3/c1-3-15-13-16-14-17(25)5-6-18(16)19-7-10-23(4-2)20(22(15)19)8-11-24(23)12-9-21(26)27-24/h9,12,14-15,18-20,22H,3-8,10-11,13H2,1-2H3/t15?,18-,19?,20?,22?,23-,24+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 368.52 g/mol, XLogP of 5.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 58115342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).