(7R,8S,10S,13S,14S,17R)-7,10,13-trimethyl-7-(5-methylfuran-2-yl)spiro[1,2,4,8,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione

C28H34O4 — CID 91289555

IUPAC(7R,8S,10S,13S,14S,17R)-7,10,13-trimethyl-7-(5-methylfuran-2-yl)spiro[1,2,4,8,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
SMILESCc1ccc([C@]2(C)C=C3CC(=O)CC[C@]3(C)C3=CC[C@@]4(C)[C@@H](CC[C@@]45CCC(=O)O5)[C@@H]32)o1
InChIInChI=1S/C28H34O4/c1-17-5-6-22(31-17)26(3)16-18-15-19(29)7-11-25(18,2)20-8-12-27(4)21(24(20)26)9-13-28(27)14-10-23(30)32-28/h5-6,8,16,21,24H,7,9-15H2,1-4H3/t21-,24+,25-,26-,27-,28+/m0/s1
InChIKeyFFHRPBQOWFQHOV-GDPSMPDASA-N
MW434.58 g/mol
LogP5.98
Rot. Bonds1

About (7R,8S,10S,13S,14S,17R)-7,10,13-trimethyl-7-(5-methylfuran-2-yl)spiro[1,2,4,8,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione

(7R,8S,10S,13S,14S,17R)-7,10,13-trimethyl-7-(5-methylfuran-2-yl)spiro[1,2,4,8,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione (PubChem CID 91289555) has the molecular formula C28H34O4 and a molecular weight of 434.58 g/mol. Its IUPAC name is (7R,8S,10S,13S,14S,17R)-7,10,13-trimethyl-7-(5-methylfuran-2-yl)spiro[1,2,4,8,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione.

Molecular Properties

Compound Name(7R,8S,10S,13S,14S,17R)-7,10,13-trimethyl-7-(5-methylfuran-2-yl)spiro[1,2,4,8,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
PubChem CID91289555
Molecular FormulaC28H34O4
Molecular Weight434.58 g/mol
Exact Mass434.25
IUPAC Name(7R,8S,10S,13S,14S,17R)-7,10,13-trimethyl-7-(5-methylfuran-2-yl)spiro[1,2,4,8,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
SMILESCc1ccc([C@]2(C)C=C3CC(=O)CC[C@]3(C)C3=CC[C@@]4(C)[C@@H](CC[C@@]45CCC(=O)O5)[C@@H]32)o1
InChIInChI=1S/C28H34O4/c1-17-5-6-22(31-17)26(3)16-18-15-19(29)7-11-25(18,2)20-8-12-27(4)21(24(20)26)9-13-28(27)14-10-23(30)32-28/h5-6,8,16,21,24H,7,9-15H2,1-4H3/t21-,24+,25-,26-,27-,28+/m0/s1
InChIKeyFFHRPBQOWFQHOV-GDPSMPDASA-N
XLogP5.98
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.58
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (7R,8S,10S,13S,14S,17R)-7,10,13-trimethyl-7-(5-methylfuran-2-yl)spiro[1,2,4,8,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7R,8S,10S,13S,14S,17R)-7,10,13-trimethyl-7-(5-methylfuran-2-yl)spiro[1,2,4,8,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione?
The IUPAC name of (7R,8S,10S,13S,14S,17R)-7,10,13-trimethyl-7-(5-methylfuran-2-yl)spiro[1,2,4,8,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione (CID 91289555) is (7R,8S,10S,13S,14S,17R)-7,10,13-trimethyl-7-(5-methylfuran-2-yl)spiro[1,2,4,8,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione.
What is the SMILES notation for (7R,8S,10S,13S,14S,17R)-7,10,13-trimethyl-7-(5-methylfuran-2-yl)spiro[1,2,4,8,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione?
The canonical SMILES for (7R,8S,10S,13S,14S,17R)-7,10,13-trimethyl-7-(5-methylfuran-2-yl)spiro[1,2,4,8,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione is Cc1ccc([C@]2(C)C=C3CC(=O)CC[C@]3(C)C3=CC[C@@]4(C)[C@@H](CC[C@@]45CCC(=O)O5)[C@@H]32)o1.
What is the InChIKey of (7R,8S,10S,13S,14S,17R)-7,10,13-trimethyl-7-(5-methylfuran-2-yl)spiro[1,2,4,8,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione?
The InChIKey is FFHRPBQOWFQHOV-GDPSMPDASA-N. The full InChI is InChI=1S/C28H34O4/c1-17-5-6-22(31-17)26(3)16-18-15-19(29)7-11-25(18,2)20-8-12-27(4)21(24(20)26)9-13-28(27)14-10-23(30)32-28/h5-6,8,16,21,24H,7,9-15H2,1-4H3/t21-,24+,25-,26-,27-,28+/m0/s1.
What are the key properties of (7R,8S,10S,13S,14S,17R)-7,10,13-trimethyl-7-(5-methylfuran-2-yl)spiro[1,2,4,8,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione?
(7R,8S,10S,13S,14S,17R)-7,10,13-trimethyl-7-(5-methylfuran-2-yl)spiro[1,2,4,8,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione has a molecular weight of 434.58 g/mol, XLogP of 5.98, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8S,10S,13S,14S,17R)-7,10,13-trimethyl-7-(5-methylfuran-2-yl)spiro[1,2,4,8,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione is sourced from PubChem (CID 91289555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).