methyl (8R,13S,14S)-13-methyl-3,17-dioxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-7-carboxylate

C20H24O4 — CID 91568869

IUPACmethyl (8R,13S,14S)-13-methyl-3,17-dioxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-7-carboxylate
SMILESCOC(=O)C1CC2=CC(=O)CCC2=C2CC[C@]3(C)C(=O)CC[C@H]3[C@@H]21
InChIInChI=1S/C20H24O4/c1-20-8-7-14-13-4-3-12(21)9-11(13)10-15(19(23)24-2)18(14)16(20)5-6-17(20)22/h9,15-16,18H,3-8,10H2,1-2H3/t15?,16-,18-,20-/m0/s1
InChIKeyXQJUWPYLCWUTCK-FYWFPHAESA-N
MW328.41 g/mol
LogP3.16
Rot. Bonds1

About methyl (8R,13S,14S)-13-methyl-3,17-dioxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-7-carboxylate

methyl (8R,13S,14S)-13-methyl-3,17-dioxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-7-carboxylate (PubChem CID 91568869) has the molecular formula C20H24O4 and a molecular weight of 328.41 g/mol. Its IUPAC name is methyl (8R,13S,14S)-13-methyl-3,17-dioxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-7-carboxylate.

Molecular Properties

Compound Namemethyl (8R,13S,14S)-13-methyl-3,17-dioxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-7-carboxylate
PubChem CID91568869
Molecular FormulaC20H24O4
Molecular Weight328.41 g/mol
Exact Mass328.17
IUPAC Namemethyl (8R,13S,14S)-13-methyl-3,17-dioxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-7-carboxylate
SMILESCOC(=O)C1CC2=CC(=O)CCC2=C2CC[C@]3(C)C(=O)CC[C@H]3[C@@H]21
InChIInChI=1S/C20H24O4/c1-20-8-7-14-13-4-3-12(21)9-11(13)10-15(19(23)24-2)18(14)16(20)5-6-17(20)22/h9,15-16,18H,3-8,10H2,1-2H3/t15?,16-,18-,20-/m0/s1
InChIKeyXQJUWPYLCWUTCK-FYWFPHAESA-N
XLogP3.16
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (8R,13S,14S)-13-methyl-3,17-dioxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-7-carboxylate with MolForge

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Related Compounds

methyl (3S,8R,9S,10R,13S,14S)-10,13-dimethyl-7,17-dioxo-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylate
CID 10286773
(7R,8S,13S,14S)-7-(3-hydroxypropyl)-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 56633152
methyl (3aS,4R,5S,7aR)-7a-methyl-1-oxo-5-propan-2-yl-3,3a,4,5,6,7-hexahydro-2H-indene-4-carboxylate
CID 53348585
(13S)-17-ethenylidene-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 59958323
3-methoxy-6,10,13-trimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
CID 59877632
(3S,10R,13S)-3-methoxy-10,13-dimethyl-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-7,17-dione
CID 11472559
methyl (1S,3aS,3bS,9aR,9bS,11aS)-6,9a,11a-trimethyl-4,7-dioxo-1,2,3,3a,3b,8,9,9b,10,11-decahydroindeno[5,4-f]quinoline-1-carboxylate
CID 54122168
ethyl (8R,9R,10R,13S,14S)-10,13-dimethyl-7,17-dioxo-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylate
CID 67170522
[(3S,8R,9R,10R,13S,14S)-10,13-dimethyl-7,17-dioxo-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11888126
(1R,2R,4R,7S)-7-methylpentacyclo[8.8.0.02,4.02,7.011,16]octadeca-10,15-diene-6,14-dione
CID 57154607
(8R,13S,14R,17R)-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 7076490
(8R,9S,10R,13S,14S)-6-hydroperoxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 11427131

Frequently Asked Questions

What is the IUPAC name of methyl (8R,13S,14S)-13-methyl-3,17-dioxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-7-carboxylate?
The IUPAC name of methyl (8R,13S,14S)-13-methyl-3,17-dioxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-7-carboxylate (CID 91568869) is methyl (8R,13S,14S)-13-methyl-3,17-dioxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-7-carboxylate.
What is the SMILES notation for methyl (8R,13S,14S)-13-methyl-3,17-dioxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-7-carboxylate?
The canonical SMILES for methyl (8R,13S,14S)-13-methyl-3,17-dioxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-7-carboxylate is COC(=O)C1CC2=CC(=O)CCC2=C2CC[C@]3(C)C(=O)CC[C@H]3[C@@H]21.
What is the InChIKey of methyl (8R,13S,14S)-13-methyl-3,17-dioxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-7-carboxylate?
The InChIKey is XQJUWPYLCWUTCK-FYWFPHAESA-N. The full InChI is InChI=1S/C20H24O4/c1-20-8-7-14-13-4-3-12(21)9-11(13)10-15(19(23)24-2)18(14)16(20)5-6-17(20)22/h9,15-16,18H,3-8,10H2,1-2H3/t15?,16-,18-,20-/m0/s1.
What are the key properties of methyl (8R,13S,14S)-13-methyl-3,17-dioxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-7-carboxylate?
methyl (8R,13S,14S)-13-methyl-3,17-dioxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-7-carboxylate has a molecular weight of 328.41 g/mol, XLogP of 3.16, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (8R,13S,14S)-13-methyl-3,17-dioxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-7-carboxylate is sourced from PubChem (CID 91568869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).