methyl 8,13-dimethyl-1,7,16-trioxo-3,4,5,6,9,11,12,14,15,17-decahydro-2H-cyclopenta[a]phenanthrene-10-carboxylate

C21H28O5 — CID 4961393

IUPACmethyl 8,13-dimethyl-1,7,16-trioxo-3,4,5,6,9,11,12,14,15,17-decahydro-2H-cyclopenta[a]phenanthrene-10-carboxylate
SMILESCOC(=O)C12C(=O)CCCC1CC(=O)C1(C)C3CC(=O)CC3(C)CCC12
InChIInChI=1S/C21H28O5/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/h12,14-15H,4-11H2,1-3H3
InChIKeyVJSRQYJZJTWDBS-UHFFFAOYSA-N
MW360.45 g/mol
LogP2.89
Rot. Bonds1

About methyl 8,13-dimethyl-1,7,16-trioxo-3,4,5,6,9,11,12,14,15,17-decahydro-2H-cyclopenta[a]phenanthrene-10-carboxylate

methyl 8,13-dimethyl-1,7,16-trioxo-3,4,5,6,9,11,12,14,15,17-decahydro-2H-cyclopenta[a]phenanthrene-10-carboxylate (PubChem CID 4961393) has the molecular formula C21H28O5 and a molecular weight of 360.45 g/mol. Its IUPAC name is methyl 8,13-dimethyl-1,7,16-trioxo-3,4,5,6,9,11,12,14,15,17-decahydro-2H-cyclopenta[a]phenanthrene-10-carboxylate.

Molecular Properties

Compound Namemethyl 8,13-dimethyl-1,7,16-trioxo-3,4,5,6,9,11,12,14,15,17-decahydro-2H-cyclopenta[a]phenanthrene-10-carboxylate
PubChem CID4961393
Molecular FormulaC21H28O5
Molecular Weight360.45 g/mol
Exact Mass360.19
IUPAC Namemethyl 8,13-dimethyl-1,7,16-trioxo-3,4,5,6,9,11,12,14,15,17-decahydro-2H-cyclopenta[a]phenanthrene-10-carboxylate
SMILESCOC(=O)C12C(=O)CCCC1CC(=O)C1(C)C3CC(=O)CC3(C)CCC12
InChIInChI=1S/C21H28O5/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/h12,14-15H,4-11H2,1-3H3
InChIKeyVJSRQYJZJTWDBS-UHFFFAOYSA-N
XLogP2.89
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 8,13-dimethyl-1,7,16-trioxo-3,4,5,6,9,11,12,14,15,17-decahydro-2H-cyclopenta[a]phenanthrene-10-carboxylate with MolForge

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Related Compounds

methyl (4aR,5S,8aS)-5-[2-[(1S)-1-methyl-4-oxocyclopent-2-en-1-yl]ethyl]-4,7-dioxo-2,3,5,6,8,8a-hexahydro-1H-naphthalene-4a-carboxylate
CID 10882528
methyl (3aS,9aR)-3,6-dioxo-1,2,4,5,7,8,9,9a-octahydrocyclopenta[8]annulene-3a-carboxylate
CID 135002807
cis-methyl (1R,2R)-1,2-dimethyl-6-oxocyclohexane-1-carboxylate
CID 146260814
(3aR,5aS,7S,9aR,9bR)-7-methoxy-3a,6,6,9a-tetramethyl-3,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-2-one
CID 101238924
methyl (1R,4aR)-1,4a-dimethyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 59678403
methyl (4S,4aS,6R,10aS)-4,6-dimethyl-2,5-dioxo-3,4,6,7,8,9,10,10a-octahydro-1H-benzo[8]annulene-4a-carboxylate
CID 10880491
dimethyl (3aS,7aS)-3a,7a-dimethyl-3-methylidene-4-oxo-2,5,6,7-tetrahydroindene-1,1-dicarboxylate
CID 101411624
methyl (1R)-1-methyl-3-oxocyclohexane-1-carboxylate
CID 12576327
methyl 1-[(Z)-N-hydroxy-C-[(Z)-N-hydroxy-C-(1-methoxycarbonyl-2-oxocyclopentyl)carbonimidoyl]carbonimidoyl]-2-oxocyclopentane-1-carboxylate
CID 135777494
methyl (2S,4aS,6aR,6aR,6bR,8aR,12aR,14aR,14bS)-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,11,12,13,14a,14b-tetradecahydropicene-2-carboxylate
CID 73055616
methyl (3aR,9aS)-3-methylidene-4-oxo-1,2,5,6,7,8,9,9a-octahydrocyclopenta[8]annulene-3a-carboxylate
CID 15358062
3-cyclohexyl-3-methylcyclopentan-1-one
CID 116538592

Frequently Asked Questions

What is the IUPAC name of methyl 8,13-dimethyl-1,7,16-trioxo-3,4,5,6,9,11,12,14,15,17-decahydro-2H-cyclopenta[a]phenanthrene-10-carboxylate?
The IUPAC name of methyl 8,13-dimethyl-1,7,16-trioxo-3,4,5,6,9,11,12,14,15,17-decahydro-2H-cyclopenta[a]phenanthrene-10-carboxylate (CID 4961393) is methyl 8,13-dimethyl-1,7,16-trioxo-3,4,5,6,9,11,12,14,15,17-decahydro-2H-cyclopenta[a]phenanthrene-10-carboxylate.
What is the SMILES notation for methyl 8,13-dimethyl-1,7,16-trioxo-3,4,5,6,9,11,12,14,15,17-decahydro-2H-cyclopenta[a]phenanthrene-10-carboxylate?
The canonical SMILES for methyl 8,13-dimethyl-1,7,16-trioxo-3,4,5,6,9,11,12,14,15,17-decahydro-2H-cyclopenta[a]phenanthrene-10-carboxylate is COC(=O)C12C(=O)CCCC1CC(=O)C1(C)C3CC(=O)CC3(C)CCC12.
What is the InChIKey of methyl 8,13-dimethyl-1,7,16-trioxo-3,4,5,6,9,11,12,14,15,17-decahydro-2H-cyclopenta[a]phenanthrene-10-carboxylate?
The InChIKey is VJSRQYJZJTWDBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O5/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/h12,14-15H,4-11H2,1-3H3.
What are the key properties of methyl 8,13-dimethyl-1,7,16-trioxo-3,4,5,6,9,11,12,14,15,17-decahydro-2H-cyclopenta[a]phenanthrene-10-carboxylate?
methyl 8,13-dimethyl-1,7,16-trioxo-3,4,5,6,9,11,12,14,15,17-decahydro-2H-cyclopenta[a]phenanthrene-10-carboxylate has a molecular weight of 360.45 g/mol, XLogP of 2.89, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8,13-dimethyl-1,7,16-trioxo-3,4,5,6,9,11,12,14,15,17-decahydro-2H-cyclopenta[a]phenanthrene-10-carboxylate is sourced from PubChem (CID 4961393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).