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

C21H26O5 — CID 139090243

IUPACmethyl (8R,9S,10R,13S,14R)-8,13-dimethyl-1,7,16-trioxo-3,4,9,11,12,14,15,17-octahydro-2H-cyclopenta[a]phenanthrene-10-carboxylate
SMILESCOC(=O)[C@@]12C(=O)CCCC1=CC(=O)[C@]1(C)[C@@H]3CC(=O)C[C@]3(C)CC[C@H]21
InChIInChI=1S/C21H26O5/c1-19-8-7-14-20(2,15(19)10-13(22)11-19)17(24)9-12-5-4-6-16(23)21(12,14)18(25)26-3/h9,14-15H,4-8,10-11H2,1-3H3/t14-,15+,19-,20-,21-/m0/s1
InChIKeyJZYXAKWNBKUWPC-IQWCHCKDSA-N
MW358.43 g/mol
LogP2.81
Rot. Bonds1

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

methyl (8R,9S,10R,13S,14R)-8,13-dimethyl-1,7,16-trioxo-3,4,9,11,12,14,15,17-octahydro-2H-cyclopenta[a]phenanthrene-10-carboxylate (PubChem CID 139090243) has the molecular formula C21H26O5 and a molecular weight of 358.43 g/mol. Its IUPAC name is methyl (8R,9S,10R,13S,14R)-8,13-dimethyl-1,7,16-trioxo-3,4,9,11,12,14,15,17-octahydro-2H-cyclopenta[a]phenanthrene-10-carboxylate.

Molecular Properties

Compound Namemethyl (8R,9S,10R,13S,14R)-8,13-dimethyl-1,7,16-trioxo-3,4,9,11,12,14,15,17-octahydro-2H-cyclopenta[a]phenanthrene-10-carboxylate
PubChem CID139090243
Molecular FormulaC21H26O5
Molecular Weight358.43 g/mol
Exact Mass358.18
IUPAC Namemethyl (8R,9S,10R,13S,14R)-8,13-dimethyl-1,7,16-trioxo-3,4,9,11,12,14,15,17-octahydro-2H-cyclopenta[a]phenanthrene-10-carboxylate
SMILESCOC(=O)[C@@]12C(=O)CCCC1=CC(=O)[C@]1(C)[C@@H]3CC(=O)C[C@]3(C)CC[C@H]21
InChIInChI=1S/C21H26O5/c1-19-8-7-14-20(2,15(19)10-13(22)11-19)17(24)9-12-5-4-6-16(23)21(12,14)18(25)26-3/h9,14-15H,4-8,10-11H2,1-3H3/t14-,15+,19-,20-,21-/m0/s1
InChIKeyJZYXAKWNBKUWPC-IQWCHCKDSA-N
XLogP2.81
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of methyl (8R,9S,10R,13S,14R)-8,13-dimethyl-1,7,16-trioxo-3,4,9,11,12,14,15,17-octahydro-2H-cyclopenta[a]phenanthrene-10-carboxylate?
The IUPAC name of methyl (8R,9S,10R,13S,14R)-8,13-dimethyl-1,7,16-trioxo-3,4,9,11,12,14,15,17-octahydro-2H-cyclopenta[a]phenanthrene-10-carboxylate (CID 139090243) is methyl (8R,9S,10R,13S,14R)-8,13-dimethyl-1,7,16-trioxo-3,4,9,11,12,14,15,17-octahydro-2H-cyclopenta[a]phenanthrene-10-carboxylate.
What is the SMILES notation for methyl (8R,9S,10R,13S,14R)-8,13-dimethyl-1,7,16-trioxo-3,4,9,11,12,14,15,17-octahydro-2H-cyclopenta[a]phenanthrene-10-carboxylate?
The canonical SMILES for methyl (8R,9S,10R,13S,14R)-8,13-dimethyl-1,7,16-trioxo-3,4,9,11,12,14,15,17-octahydro-2H-cyclopenta[a]phenanthrene-10-carboxylate is COC(=O)[C@@]12C(=O)CCCC1=CC(=O)[C@]1(C)[C@@H]3CC(=O)C[C@]3(C)CC[C@H]21.
What is the InChIKey of methyl (8R,9S,10R,13S,14R)-8,13-dimethyl-1,7,16-trioxo-3,4,9,11,12,14,15,17-octahydro-2H-cyclopenta[a]phenanthrene-10-carboxylate?
The InChIKey is JZYXAKWNBKUWPC-IQWCHCKDSA-N. The full InChI is InChI=1S/C21H26O5/c1-19-8-7-14-20(2,15(19)10-13(22)11-19)17(24)9-12-5-4-6-16(23)21(12,14)18(25)26-3/h9,14-15H,4-8,10-11H2,1-3H3/t14-,15+,19-,20-,21-/m0/s1.
What are the key properties of methyl (8R,9S,10R,13S,14R)-8,13-dimethyl-1,7,16-trioxo-3,4,9,11,12,14,15,17-octahydro-2H-cyclopenta[a]phenanthrene-10-carboxylate?
methyl (8R,9S,10R,13S,14R)-8,13-dimethyl-1,7,16-trioxo-3,4,9,11,12,14,15,17-octahydro-2H-cyclopenta[a]phenanthrene-10-carboxylate has a molecular weight of 358.43 g/mol, XLogP of 2.81, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (8R,9S,10R,13S,14R)-8,13-dimethyl-1,7,16-trioxo-3,4,9,11,12,14,15,17-octahydro-2H-cyclopenta[a]phenanthrene-10-carboxylate is sourced from PubChem (CID 139090243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).