methyl (5R,8S,9R,10R,13R,14R)-10,13-dimethyl-17-methylidene-4-oxo-1,2,3,5,6,7,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-8-carboxylate

C22H32O3 — CID 10688836

IUPACmethyl (5R,8S,9R,10R,13R,14R)-10,13-dimethyl-17-methylidene-4-oxo-1,2,3,5,6,7,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-8-carboxylate
SMILESC=C1CC[C@H]2[C@]3(C(=O)OC)CC[C@H]4C(=O)CCC[C@]4(C)[C@H]3CC[C@@]12C
InChIInChI=1S/C22H32O3/c1-14-7-8-17-20(14,2)12-10-18-21(3)11-5-6-16(23)15(21)9-13-22(17,18)19(24)25-4/h15,17-18H,1,5-13H2,2-4H3/t15-,17+,18+,20-,21-,22+/m0/s1
InChIKeyRFTQVMZCEUTVQR-XWTWWCFFSA-N
MW344.50 g/mol
LogP4.70
Rot. Bonds1

About methyl (5R,8S,9R,10R,13R,14R)-10,13-dimethyl-17-methylidene-4-oxo-1,2,3,5,6,7,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-8-carboxylate

methyl (5R,8S,9R,10R,13R,14R)-10,13-dimethyl-17-methylidene-4-oxo-1,2,3,5,6,7,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-8-carboxylate (PubChem CID 10688836) has the molecular formula C22H32O3 and a molecular weight of 344.50 g/mol. Its IUPAC name is methyl (5R,8S,9R,10R,13R,14R)-10,13-dimethyl-17-methylidene-4-oxo-1,2,3,5,6,7,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-8-carboxylate.

Molecular Properties

Compound Namemethyl (5R,8S,9R,10R,13R,14R)-10,13-dimethyl-17-methylidene-4-oxo-1,2,3,5,6,7,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-8-carboxylate
PubChem CID10688836
Molecular FormulaC22H32O3
Molecular Weight344.50 g/mol
Exact Mass344.24
IUPAC Namemethyl (5R,8S,9R,10R,13R,14R)-10,13-dimethyl-17-methylidene-4-oxo-1,2,3,5,6,7,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-8-carboxylate
SMILESC=C1CC[C@H]2[C@]3(C(=O)OC)CC[C@H]4C(=O)CCC[C@]4(C)[C@H]3CC[C@@]12C
InChIInChI=1S/C22H32O3/c1-14-7-8-17-20(14,2)12-10-18-21(3)11-5-6-16(23)15(21)9-13-22(17,18)19(24)25-4/h15,17-18H,1,5-13H2,2-4H3/t15-,17+,18+,20-,21-,22+/m0/s1
InChIKeyRFTQVMZCEUTVQR-XWTWWCFFSA-N
XLogP4.70
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (5R,8S,9R,10R,13R,14R)-10,13-dimethyl-17-methylidene-4-oxo-1,2,3,5,6,7,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-8-carboxylate with MolForge

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Related Compounds

(4aR,4bS,7R,8R,8aR,10aR)-8-(hydroxymethyl)-4a,7,8a-trimethyl-3,4,4b,5,6,7,8,9,10,10a-decahydro-2H-phenanthren-1-one
CID 10684025
methyl (1R,6R)-5-oxobicyclo[4.1.0]heptane-1-carboxylate
CID 11768947
(1S,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-indene-1-carboxylic acid
CID 140980902
7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-indene-1-carboxylic acid
CID 18944466
methyl 4-oxobicyclo[3.2.0]heptane-1-carboxylate
CID 130037727
methyl (1S,4aS,5S,8aR)-5-formyl-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 12967025
methyl (1S,4aR,5S)-1,4a-dimethyl-6-methylidene-5-[(E)-3-methylpent-3-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 10903245
(3aR,7aR)-1,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 59084008
methyl (4aR,8aR)-3-methyl-8-oxo-1,2,3,4,5,6,7,8a-octahydronaphthalene-4a-carboxylate
CID 10609188
methyl (1R,4aR)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate
CID 19505
methyl (1R,4aR,4bR,8aR,10aR)-8a-cyano-1,4a-dimethyl-7-oxo-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylate
CID 11943872
(5S)-4a,5-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one
CID 143298667

Frequently Asked Questions

What is the IUPAC name of methyl (5R,8S,9R,10R,13R,14R)-10,13-dimethyl-17-methylidene-4-oxo-1,2,3,5,6,7,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-8-carboxylate?
The IUPAC name of methyl (5R,8S,9R,10R,13R,14R)-10,13-dimethyl-17-methylidene-4-oxo-1,2,3,5,6,7,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-8-carboxylate (CID 10688836) is methyl (5R,8S,9R,10R,13R,14R)-10,13-dimethyl-17-methylidene-4-oxo-1,2,3,5,6,7,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-8-carboxylate.
What is the SMILES notation for methyl (5R,8S,9R,10R,13R,14R)-10,13-dimethyl-17-methylidene-4-oxo-1,2,3,5,6,7,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-8-carboxylate?
The canonical SMILES for methyl (5R,8S,9R,10R,13R,14R)-10,13-dimethyl-17-methylidene-4-oxo-1,2,3,5,6,7,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-8-carboxylate is C=C1CC[C@H]2[C@]3(C(=O)OC)CC[C@H]4C(=O)CCC[C@]4(C)[C@H]3CC[C@@]12C.
What is the InChIKey of methyl (5R,8S,9R,10R,13R,14R)-10,13-dimethyl-17-methylidene-4-oxo-1,2,3,5,6,7,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-8-carboxylate?
The InChIKey is RFTQVMZCEUTVQR-XWTWWCFFSA-N. The full InChI is InChI=1S/C22H32O3/c1-14-7-8-17-20(14,2)12-10-18-21(3)11-5-6-16(23)15(21)9-13-22(17,18)19(24)25-4/h15,17-18H,1,5-13H2,2-4H3/t15-,17+,18+,20-,21-,22+/m0/s1.
What are the key properties of methyl (5R,8S,9R,10R,13R,14R)-10,13-dimethyl-17-methylidene-4-oxo-1,2,3,5,6,7,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-8-carboxylate?
methyl (5R,8S,9R,10R,13R,14R)-10,13-dimethyl-17-methylidene-4-oxo-1,2,3,5,6,7,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-8-carboxylate has a molecular weight of 344.50 g/mol, XLogP of 4.70, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5R,8S,9R,10R,13R,14R)-10,13-dimethyl-17-methylidene-4-oxo-1,2,3,5,6,7,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-8-carboxylate is sourced from PubChem (CID 10688836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).