(8R,9S,10R,13S,14S,17S)-13-methyl-3',11-dimethylidenespiro[2,6,7,8,9,10,12,14-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxane]-3-one

C24H30O2 — CID 56992095

IUPAC(8R,9S,10R,13S,14S,17S)-13-methyl-3',11-dimethylidenespiro[2,6,7,8,9,10,12,14-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxane]-3-one
SMILESC=C1C[C@@]2(C)[C@@H](C=C[C@@]23OCCCC3=C)[C@@H]2CCC3=CC(=O)CC[C@@H]3[C@@H]12
InChIInChI=1S/C24H30O2/c1-15-14-23(3)21(10-11-24(23)16(2)5-4-12-26-24)20-8-6-17-13-18(25)7-9-19(17)22(15)20/h10-11,13,19-22H,1-2,4-9,12,14H2,3H3/t19-,20-,21-,22+,23-,24-/m0/s1
InChIKeyGVHQTEDJHOONPL-WMGXJHCHSA-N
MW350.50 g/mol
LogP5.18
Rot. Bonds

About (8R,9S,10R,13S,14S,17S)-13-methyl-3',11-dimethylidenespiro[2,6,7,8,9,10,12,14-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxane]-3-one

(8R,9S,10R,13S,14S,17S)-13-methyl-3',11-dimethylidenespiro[2,6,7,8,9,10,12,14-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxane]-3-one (PubChem CID 56992095) has the molecular formula C24H30O2 and a molecular weight of 350.50 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S,17S)-13-methyl-3',11-dimethylidenespiro[2,6,7,8,9,10,12,14-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxane]-3-one.

Molecular Properties

Compound Name(8R,9S,10R,13S,14S,17S)-13-methyl-3',11-dimethylidenespiro[2,6,7,8,9,10,12,14-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxane]-3-one
PubChem CID56992095
Molecular FormulaC24H30O2
Molecular Weight350.50 g/mol
Exact Mass350.22
IUPAC Name(8R,9S,10R,13S,14S,17S)-13-methyl-3',11-dimethylidenespiro[2,6,7,8,9,10,12,14-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxane]-3-one
SMILESC=C1C[C@@]2(C)[C@@H](C=C[C@@]23OCCCC3=C)[C@@H]2CCC3=CC(=O)CC[C@@H]3[C@@H]12
InChIInChI=1S/C24H30O2/c1-15-14-23(3)21(10-11-24(23)16(2)5-4-12-26-24)20-8-6-17-13-18(25)7-9-19(17)22(15)20/h10-11,13,19-22H,1-2,4-9,12,14H2,3H3/t19-,20-,21-,22+,23-,24-/m0/s1
InChIKeyGVHQTEDJHOONPL-WMGXJHCHSA-N
XLogP5.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.50
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (8R,9S,10R,13S,14S,17S)-13-methyl-3',11-dimethylidenespiro[2,6,7,8,9,10,12,14-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxane]-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S,17S)-13-methyl-3',11-dimethylidenespiro[2,6,7,8,9,10,12,14-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxane]-3-one?
The IUPAC name of (8R,9S,10R,13S,14S,17S)-13-methyl-3',11-dimethylidenespiro[2,6,7,8,9,10,12,14-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxane]-3-one (CID 56992095) is (8R,9S,10R,13S,14S,17S)-13-methyl-3',11-dimethylidenespiro[2,6,7,8,9,10,12,14-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxane]-3-one.
What is the SMILES notation for (8R,9S,10R,13S,14S,17S)-13-methyl-3',11-dimethylidenespiro[2,6,7,8,9,10,12,14-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxane]-3-one?
The canonical SMILES for (8R,9S,10R,13S,14S,17S)-13-methyl-3',11-dimethylidenespiro[2,6,7,8,9,10,12,14-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxane]-3-one is C=C1C[C@@]2(C)[C@@H](C=C[C@@]23OCCCC3=C)[C@@H]2CCC3=CC(=O)CC[C@@H]3[C@@H]12.
What is the InChIKey of (8R,9S,10R,13S,14S,17S)-13-methyl-3',11-dimethylidenespiro[2,6,7,8,9,10,12,14-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxane]-3-one?
The InChIKey is GVHQTEDJHOONPL-WMGXJHCHSA-N. The full InChI is InChI=1S/C24H30O2/c1-15-14-23(3)21(10-11-24(23)16(2)5-4-12-26-24)20-8-6-17-13-18(25)7-9-19(17)22(15)20/h10-11,13,19-22H,1-2,4-9,12,14H2,3H3/t19-,20-,21-,22+,23-,24-/m0/s1.
What are the key properties of (8R,9S,10R,13S,14S,17S)-13-methyl-3',11-dimethylidenespiro[2,6,7,8,9,10,12,14-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxane]-3-one?
(8R,9S,10R,13S,14S,17S)-13-methyl-3',11-dimethylidenespiro[2,6,7,8,9,10,12,14-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxane]-3-one has a molecular weight of 350.50 g/mol, XLogP of 5.18, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13S,14S,17S)-13-methyl-3',11-dimethylidenespiro[2,6,7,8,9,10,12,14-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxane]-3-one is sourced from PubChem (CID 56992095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).