dimethyl (13R)-13-methyl-16-methylidene-1,3,6,7,11,12,15,17-octahydrocyclopenta[a]phenanthrene-2,2-dicarboxylate

C23H28O4 — CID 146161477

IUPACdimethyl (13R)-13-methyl-16-methylidene-1,3,6,7,11,12,15,17-octahydrocyclopenta[a]phenanthrene-2,2-dicarboxylate
SMILESC=C1CC2=C3CCC4=CCC(C(=O)OC)(C(=O)OC)CC4=C3CC[C@]2(C)C1
InChIInChI=1S/C23H28O4/c1-14-11-19-17-6-5-15-7-10-23(20(24)26-3,21(25)27-4)13-18(15)16(17)8-9-22(19,2)12-14/h7H,1,5-6,8-13H2,2-4H3/t22-/m1/s1
InChIKeyKVLXKOLWQDFMHZ-JOCHJYFZSA-N
MW368.47 g/mol
LogP4.58
Rot. Bonds2

About dimethyl (13R)-13-methyl-16-methylidene-1,3,6,7,11,12,15,17-octahydrocyclopenta[a]phenanthrene-2,2-dicarboxylate

dimethyl (13R)-13-methyl-16-methylidene-1,3,6,7,11,12,15,17-octahydrocyclopenta[a]phenanthrene-2,2-dicarboxylate (PubChem CID 146161477) has the molecular formula C23H28O4 and a molecular weight of 368.47 g/mol. Its IUPAC name is dimethyl (13R)-13-methyl-16-methylidene-1,3,6,7,11,12,15,17-octahydrocyclopenta[a]phenanthrene-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (13R)-13-methyl-16-methylidene-1,3,6,7,11,12,15,17-octahydrocyclopenta[a]phenanthrene-2,2-dicarboxylate
PubChem CID146161477
Molecular FormulaC23H28O4
Molecular Weight368.47 g/mol
Exact Mass368.20
IUPAC Namedimethyl (13R)-13-methyl-16-methylidene-1,3,6,7,11,12,15,17-octahydrocyclopenta[a]phenanthrene-2,2-dicarboxylate
SMILESC=C1CC2=C3CCC4=CCC(C(=O)OC)(C(=O)OC)CC4=C3CC[C@]2(C)C1
InChIInChI=1S/C23H28O4/c1-14-11-19-17-6-5-15-7-10-23(20(24)26-3,21(25)27-4)13-18(15)16(17)8-9-22(19,2)12-14/h7H,1,5-6,8-13H2,2-4H3/t22-/m1/s1
InChIKeyKVLXKOLWQDFMHZ-JOCHJYFZSA-N
XLogP4.58
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze dimethyl (13R)-13-methyl-16-methylidene-1,3,6,7,11,12,15,17-octahydrocyclopenta[a]phenanthrene-2,2-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dimethyl (13R)-13-methyl-16-methylidene-1,3,6,7,11,12,15,17-octahydrocyclopenta[a]phenanthrene-2,2-dicarboxylate?
The IUPAC name of dimethyl (13R)-13-methyl-16-methylidene-1,3,6,7,11,12,15,17-octahydrocyclopenta[a]phenanthrene-2,2-dicarboxylate (CID 146161477) is dimethyl (13R)-13-methyl-16-methylidene-1,3,6,7,11,12,15,17-octahydrocyclopenta[a]phenanthrene-2,2-dicarboxylate.
What is the SMILES notation for dimethyl (13R)-13-methyl-16-methylidene-1,3,6,7,11,12,15,17-octahydrocyclopenta[a]phenanthrene-2,2-dicarboxylate?
The canonical SMILES for dimethyl (13R)-13-methyl-16-methylidene-1,3,6,7,11,12,15,17-octahydrocyclopenta[a]phenanthrene-2,2-dicarboxylate is C=C1CC2=C3CCC4=CCC(C(=O)OC)(C(=O)OC)CC4=C3CC[C@]2(C)C1.
What is the InChIKey of dimethyl (13R)-13-methyl-16-methylidene-1,3,6,7,11,12,15,17-octahydrocyclopenta[a]phenanthrene-2,2-dicarboxylate?
The InChIKey is KVLXKOLWQDFMHZ-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H28O4/c1-14-11-19-17-6-5-15-7-10-23(20(24)26-3,21(25)27-4)13-18(15)16(17)8-9-22(19,2)12-14/h7H,1,5-6,8-13H2,2-4H3/t22-/m1/s1.
What are the key properties of dimethyl (13R)-13-methyl-16-methylidene-1,3,6,7,11,12,15,17-octahydrocyclopenta[a]phenanthrene-2,2-dicarboxylate?
dimethyl (13R)-13-methyl-16-methylidene-1,3,6,7,11,12,15,17-octahydrocyclopenta[a]phenanthrene-2,2-dicarboxylate has a molecular weight of 368.47 g/mol, XLogP of 4.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (13R)-13-methyl-16-methylidene-1,3,6,7,11,12,15,17-octahydrocyclopenta[a]phenanthrene-2,2-dicarboxylate is sourced from PubChem (CID 146161477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).