(8R,9S,10R,13S,14S)-7-butyl-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione

C24H32O2 — CID 18632060

IUPAC(8R,9S,10R,13S,14S)-7-butyl-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione
SMILESC=C1C2=CC(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)C(=O)CC[C@H]3[C@@H]2C1CCCC
InChIInChI=1S/C24H32O2/c1-5-6-7-17-15(2)20-14-16(25)10-12-23(20,3)19-11-13-24(4)18(22(17)19)8-9-21(24)26/h10,12,14,17-19,22H,2,5-9,11,13H2,1,3-4H3/t17?,18-,19-,22-,23+,24-/m0/s1
InChIKeyFBGOYLRVDKDFFK-QYLAPFAVSA-N
MW352.52 g/mol
LogP5.45
Rot. Bonds3

About (8R,9S,10R,13S,14S)-7-butyl-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione

(8R,9S,10R,13S,14S)-7-butyl-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione (PubChem CID 18632060) has the molecular formula C24H32O2 and a molecular weight of 352.52 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S)-7-butyl-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione.

Molecular Properties

Compound Name(8R,9S,10R,13S,14S)-7-butyl-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione
PubChem CID18632060
Molecular FormulaC24H32O2
Molecular Weight352.52 g/mol
Exact Mass352.24
IUPAC Name(8R,9S,10R,13S,14S)-7-butyl-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione
SMILESC=C1C2=CC(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)C(=O)CC[C@H]3[C@@H]2C1CCCC
InChIInChI=1S/C24H32O2/c1-5-6-7-17-15(2)20-14-16(25)10-12-23(20,3)19-11-13-24(4)18(22(17)19)8-9-21(24)26/h10,12,14,17-19,22H,2,5-9,11,13H2,1,3-4H3/t17?,18-,19-,22-,23+,24-/m0/s1
InChIKeyFBGOYLRVDKDFFK-QYLAPFAVSA-N
XLogP5.45
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.52
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (8R,9S,10R,13S,14S)-7-butyl-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S)-7-butyl-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione?
The IUPAC name of (8R,9S,10R,13S,14S)-7-butyl-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione (CID 18632060) is (8R,9S,10R,13S,14S)-7-butyl-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione.
What is the SMILES notation for (8R,9S,10R,13S,14S)-7-butyl-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione?
The canonical SMILES for (8R,9S,10R,13S,14S)-7-butyl-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione is C=C1C2=CC(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)C(=O)CC[C@H]3[C@@H]2C1CCCC.
What is the InChIKey of (8R,9S,10R,13S,14S)-7-butyl-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione?
The InChIKey is FBGOYLRVDKDFFK-QYLAPFAVSA-N. The full InChI is InChI=1S/C24H32O2/c1-5-6-7-17-15(2)20-14-16(25)10-12-23(20,3)19-11-13-24(4)18(22(17)19)8-9-21(24)26/h10,12,14,17-19,22H,2,5-9,11,13H2,1,3-4H3/t17?,18-,19-,22-,23+,24-/m0/s1.
What are the key properties of (8R,9S,10R,13S,14S)-7-butyl-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione?
(8R,9S,10R,13S,14S)-7-butyl-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 352.52 g/mol, XLogP of 5.45, 3 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)-7-butyl-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 18632060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).