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

C19H27NO3 — CID 11943872

IUPACmethyl (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
SMILESCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@H]1CC[C@@]1(C#N)CC(=O)CC[C@@H]12
InChIInChI=1S/C19H27NO3/c1-17-8-4-9-18(2,16(22)23-3)14(17)7-10-19(12-20)11-13(21)5-6-15(17)19/h14-15H,4-11H2,1-3H3/t14-,15-,17+,18-,19+/m1/s1
InChIKeyBGMGTYCPMUYKMI-FDMITFGQSA-N
MW317.43 g/mol
LogP3.65
Rot. Bonds1

About 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

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 (PubChem CID 11943872) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID11943872
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Namemethyl (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
SMILESCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@H]1CC[C@@]1(C#N)CC(=O)CC[C@@H]12
InChIInChI=1S/C19H27NO3/c1-17-8-4-9-18(2,16(22)23-3)14(17)7-10-19(12-20)11-13(21)5-6-15(17)19/h14-15H,4-11H2,1-3H3/t14-,15-,17+,18-,19+/m1/s1
InChIKeyBGMGTYCPMUYKMI-FDMITFGQSA-N
XLogP3.65
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

methyl (1R,4aS,4bR,8aR,10aS)-8a-(cyanomethyl)-1,4a-dimethyl-7-oxo-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylate
CID 102192964
methyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-14,15-dioxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 24885102
methyl (1R,14R,15R,19S,20R)-1,15,19-trimethyl-5,8-dioxopentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4(9),6,10-tetraene-19-carboxylate
CID 57327452
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 8a-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate
CID 162988544
methyl (1S,4S,5R,9S,10S,12S,13S,14R)-13-(cyanomethyl)-14-(methoxymethoxy)-5,9-dimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate
CID 89354629
methyl (1S,4S,5R,9S,10S,13S)-14-(aminomethyl)-14-hydroxy-5,9,13-trimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 71486605
methyl (1R,4R,5R,9R,10S,13S)-13-hydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 6713069
methyl 13-hydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 3795051
methyl (1R,4aR)-1,4a-dimethyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 59678403
methyl (1S,4S,5R,9S,10S,12R,13R)-13-(hydroxymethyl)-5,9-dimethyl-14-oxotetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate
CID 58859407
methyl (1S,4S,5R,9S,10S,12S,14R)-14-hydroxy-5,9-dimethyl-13-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate
CID 89354602

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@]1(C)CCC[C@@]2(C)[C@H]1CC[C@@]1(C#N)CC(=O)CC[C@@H]12.
What is the InChIKey of 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?
The InChIKey is BGMGTYCPMUYKMI-FDMITFGQSA-N. The full InChI is InChI=1S/C19H27NO3/c1-17-8-4-9-18(2,16(22)23-3)14(17)7-10-19(12-20)11-13(21)5-6-15(17)19/h14-15H,4-11H2,1-3H3/t14-,15-,17+,18-,19+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 317.43 g/mol, XLogP of 3.65, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11943872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).