(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

C24H32O3 — CID 123675578

IUPAC(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
SMILESCCC1CC2=C(CCC(=O)C2)C2CC[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/h9,12,15,19-20,22H,3-8,10-11,13-14H2,1-2H3/t15?,19?,20?,22?,23-,24+/m0/s1
InChIKeyBWJRDWBPCRTXEW-CWUGCRSBSA-N
MW368.52 g/mol
LogP5.15
Rot. Bonds2

About (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

(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 (PubChem CID 123675578) has the molecular formula C24H32O3 and a molecular weight of 368.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID123675578
Molecular FormulaC24H32O3
Molecular Weight368.52 g/mol
Exact Mass368.24
IUPAC Name(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
SMILESCCC1CC2=C(CCC(=O)C2)C2CC[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/h9,12,15,19-20,22H,3-8,10-11,13-14H2,1-2H3/t15?,19?,20?,22?,23-,24+/m0/s1
InChIKeyBWJRDWBPCRTXEW-CWUGCRSBSA-N
XLogP5.15
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 ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(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
(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
(1'R,2'S,3'S,5S,5'S,7'S,10'S,18'R)-7',18'-dimethylspiro[furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-11(16)-ene]-2,14'-dione
CID 123936279
(13S)-13-ethylspiro[1,2,8,9,10,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-furan]-2',3-dione
CID 143827580
(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
(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
(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
(8R,9S,14S,17R)-13-ethyl-17-hydroxy-17-propa-1,2-dienyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 22794972
(7R,8R,9S,13S,14S,17S)-17-hydroxy-7,13,17-trimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 163723032
(4bS,8aR)-7-acetyl-7,8-diethyl-1,3,4,4b,5,6,8,8a,9,10-decahydrophenanthren-2-one
CID 22791518
(7R,13S)-7,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 70793162

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC1CC2=C(CCC(=O)C2)C2CC[C@@]3(CC)C(CC[C@@]34C=CC(=O)O4)C12.
What is the InChIKey of (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?
The InChIKey is BWJRDWBPCRTXEW-CWUGCRSBSA-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/h9,12,15,19-20,22H,3-8,10-11,13-14H2,1-2H3/t15?,19?,20?,22?,23-,24+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 368.52 g/mol, XLogP of 5.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 123675578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).