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

C25H32O4 — CID 15634047

IUPACdiethyl 13-methyl-16-methylidene-1,3,6,7,11,12,15,17-octahydrocyclopenta[a]phenanthrene-2,2-dicarboxylate
SMILESC=C1CC2=C3CCC4=CCC(C(=O)OCC)(C(=O)OCC)CC4=C3CCC2(C)C1
InChIInChI=1S/C25H32O4/c1-5-28-22(26)25(23(27)29-6-2)12-9-17-7-8-19-18(20(17)15-25)10-11-24(4)14-16(3)13-21(19)24/h9H,3,5-8,10-15H2,1-2,4H3
InChIKeyVBTGRBFDSVKKPS-UHFFFAOYSA-N
MW396.53 g/mol
LogP5.36
Rot. Bonds4

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

diethyl 13-methyl-16-methylidene-1,3,6,7,11,12,15,17-octahydrocyclopenta[a]phenanthrene-2,2-dicarboxylate (PubChem CID 15634047) has the molecular formula C25H32O4 and a molecular weight of 396.53 g/mol. Its IUPAC name is diethyl 13-methyl-16-methylidene-1,3,6,7,11,12,15,17-octahydrocyclopenta[a]phenanthrene-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 13-methyl-16-methylidene-1,3,6,7,11,12,15,17-octahydrocyclopenta[a]phenanthrene-2,2-dicarboxylate
PubChem CID15634047
Molecular FormulaC25H32O4
Molecular Weight396.53 g/mol
Exact Mass396.23
IUPAC Namediethyl 13-methyl-16-methylidene-1,3,6,7,11,12,15,17-octahydrocyclopenta[a]phenanthrene-2,2-dicarboxylate
SMILESC=C1CC2=C3CCC4=CCC(C(=O)OCC)(C(=O)OCC)CC4=C3CCC2(C)C1
InChIInChI=1S/C25H32O4/c1-5-28-22(26)25(23(27)29-6-2)12-9-17-7-8-19-18(20(17)15-25)10-11-24(4)14-16(3)13-21(19)24/h9H,3,5-8,10-15H2,1-2,4H3
InChIKeyVBTGRBFDSVKKPS-UHFFFAOYSA-N
XLogP5.36
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.53
LogP ≤ 55.36
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'}

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Related Compounds

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Dimethyl 6-butyl-7-oxo-8-oxapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1,5,10,14,19-pentaene-17,17-dicarboxylate
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dimethyl (2Z)-bicyclo[6.2.1]undeca-1(11),2-diene-9,9-dicarboxylate
CID 14903704
trans-diethyl (3R,4R)-3-[(E)-2-(cyclohexen-1-yl)ethenyl]-4-prop-2-enylcyclopentane-1,1-dicarboxylate
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diethyl 3a-methyl-2-methylidene-3,4,6,8-tetrahydro-1H-cyclopenta[a]indene-7,7-dicarboxylate
CID 15634046

Frequently Asked Questions

What is the IUPAC name of diethyl 13-methyl-16-methylidene-1,3,6,7,11,12,15,17-octahydrocyclopenta[a]phenanthrene-2,2-dicarboxylate?
The IUPAC name of diethyl 13-methyl-16-methylidene-1,3,6,7,11,12,15,17-octahydrocyclopenta[a]phenanthrene-2,2-dicarboxylate (CID 15634047) is diethyl 13-methyl-16-methylidene-1,3,6,7,11,12,15,17-octahydrocyclopenta[a]phenanthrene-2,2-dicarboxylate.
What is the SMILES notation for diethyl 13-methyl-16-methylidene-1,3,6,7,11,12,15,17-octahydrocyclopenta[a]phenanthrene-2,2-dicarboxylate?
The canonical SMILES for diethyl 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)OCC)(C(=O)OCC)CC4=C3CCC2(C)C1.
What is the InChIKey of diethyl 13-methyl-16-methylidene-1,3,6,7,11,12,15,17-octahydrocyclopenta[a]phenanthrene-2,2-dicarboxylate?
The InChIKey is VBTGRBFDSVKKPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O4/c1-5-28-22(26)25(23(27)29-6-2)12-9-17-7-8-19-18(20(17)15-25)10-11-24(4)14-16(3)13-21(19)24/h9H,3,5-8,10-15H2,1-2,4H3.
What are the key properties of diethyl 13-methyl-16-methylidene-1,3,6,7,11,12,15,17-octahydrocyclopenta[a]phenanthrene-2,2-dicarboxylate?
diethyl 13-methyl-16-methylidene-1,3,6,7,11,12,15,17-octahydrocyclopenta[a]phenanthrene-2,2-dicarboxylate has a molecular weight of 396.53 g/mol, XLogP of 5.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 13-methyl-16-methylidene-1,3,6,7,11,12,15,17-octahydrocyclopenta[a]phenanthrene-2,2-dicarboxylate is sourced from PubChem (CID 15634047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).