ethyl (8S,9S,10S,13R,14S)-4,4,8,13-tetramethyl-17-methylidene-3-oxo-2,7,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-10-carboxylate

C25H36O3 — CID 122380463

IUPACethyl (8S,9S,10S,13R,14S)-4,4,8,13-tetramethyl-17-methylidene-3-oxo-2,7,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-10-carboxylate
SMILESC=C1CC[C@H]2[C@]3(C)CC=C4C(C)(C)C(=O)CC[C@]4(C(=O)OCC)[C@H]3CC[C@@]12C
InChIInChI=1S/C25H36O3/c1-7-28-21(27)25-15-12-20(26)22(3,4)17(25)10-14-24(6)18-9-8-16(2)23(18,5)13-11-19(24)25/h10,18-19H,2,7-9,11-15H2,1,3-6H3/t18-,19+,23+,24+,25-/m1/s1
InChIKeyPPDYJTSXRDBJOE-KJDMZOHVSA-N
MW384.56 g/mol
LogP5.64
Rot. Bonds2

About ethyl (8S,9S,10S,13R,14S)-4,4,8,13-tetramethyl-17-methylidene-3-oxo-2,7,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-10-carboxylate

ethyl (8S,9S,10S,13R,14S)-4,4,8,13-tetramethyl-17-methylidene-3-oxo-2,7,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-10-carboxylate (PubChem CID 122380463) has the molecular formula C25H36O3 and a molecular weight of 384.56 g/mol. Its IUPAC name is ethyl (8S,9S,10S,13R,14S)-4,4,8,13-tetramethyl-17-methylidene-3-oxo-2,7,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-10-carboxylate.

Molecular Properties

Compound Nameethyl (8S,9S,10S,13R,14S)-4,4,8,13-tetramethyl-17-methylidene-3-oxo-2,7,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-10-carboxylate
PubChem CID122380463
Molecular FormulaC25H36O3
Molecular Weight384.56 g/mol
Exact Mass384.27
IUPAC Nameethyl (8S,9S,10S,13R,14S)-4,4,8,13-tetramethyl-17-methylidene-3-oxo-2,7,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-10-carboxylate
SMILESC=C1CC[C@H]2[C@]3(C)CC=C4C(C)(C)C(=O)CC[C@]4(C(=O)OCC)[C@H]3CC[C@@]12C
InChIInChI=1S/C25H36O3/c1-7-28-21(27)25-15-12-20(26)22(3,4)17(25)10-14-24(6)18-9-8-16(2)23(18,5)13-11-19(24)25/h10,18-19H,2,7-9,11-15H2,1,3-6H3/t18-,19+,23+,24+,25-/m1/s1
InChIKeyPPDYJTSXRDBJOE-KJDMZOHVSA-N
XLogP5.64
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.56
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (8S,9S,10S,13R,14S)-4,4,8,13-tetramethyl-17-methylidene-3-oxo-2,7,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-10-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (8S,9S,10S,13R,14S)-4,4,8,13-tetramethyl-17-methylidene-3-oxo-2,7,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-10-carboxylate?
The IUPAC name of ethyl (8S,9S,10S,13R,14S)-4,4,8,13-tetramethyl-17-methylidene-3-oxo-2,7,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-10-carboxylate (CID 122380463) is ethyl (8S,9S,10S,13R,14S)-4,4,8,13-tetramethyl-17-methylidene-3-oxo-2,7,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-10-carboxylate.
What is the SMILES notation for ethyl (8S,9S,10S,13R,14S)-4,4,8,13-tetramethyl-17-methylidene-3-oxo-2,7,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-10-carboxylate?
The canonical SMILES for ethyl (8S,9S,10S,13R,14S)-4,4,8,13-tetramethyl-17-methylidene-3-oxo-2,7,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-10-carboxylate is C=C1CC[C@H]2[C@]3(C)CC=C4C(C)(C)C(=O)CC[C@]4(C(=O)OCC)[C@H]3CC[C@@]12C.
What is the InChIKey of ethyl (8S,9S,10S,13R,14S)-4,4,8,13-tetramethyl-17-methylidene-3-oxo-2,7,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-10-carboxylate?
The InChIKey is PPDYJTSXRDBJOE-KJDMZOHVSA-N. The full InChI is InChI=1S/C25H36O3/c1-7-28-21(27)25-15-12-20(26)22(3,4)17(25)10-14-24(6)18-9-8-16(2)23(18,5)13-11-19(24)25/h10,18-19H,2,7-9,11-15H2,1,3-6H3/t18-,19+,23+,24+,25-/m1/s1.
What are the key properties of ethyl (8S,9S,10S,13R,14S)-4,4,8,13-tetramethyl-17-methylidene-3-oxo-2,7,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-10-carboxylate?
ethyl (8S,9S,10S,13R,14S)-4,4,8,13-tetramethyl-17-methylidene-3-oxo-2,7,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-10-carboxylate has a molecular weight of 384.56 g/mol, XLogP of 5.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (8S,9S,10S,13R,14S)-4,4,8,13-tetramethyl-17-methylidene-3-oxo-2,7,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-10-carboxylate is sourced from PubChem (CID 122380463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).