methyl (1R,4aS,4bS,6S,7S,8R,8aS,10aS)-7-(cyanomethyl)-8-hydroxy-1,4a,6,8a-tetramethyl-3,4,4b,5,6,7,8,9,10,10a-decahydro-2H-phenanthrene-1-carboxylate

C22H35NO3 — CID 163940322

IUPACmethyl (1R,4aS,4bS,6S,7S,8R,8aS,10aS)-7-(cyanomethyl)-8-hydroxy-1,4a,6,8a-tetramethyl-3,4,4b,5,6,7,8,9,10,10a-decahydro-2H-phenanthrene-1-carboxylate
SMILESCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3C[C@H](C)[C@H](CC#N)[C@@H](O)[C@@]3(C)CC[C@@H]21
InChIInChI=1S/C22H35NO3/c1-14-13-17-20(2)9-6-10-22(4,19(25)26-5)16(20)7-11-21(17,3)18(24)15(14)8-12-23/h14-18,24H,6-11,13H2,1-5H3/t14-,15-,16-,17-,18+,20+,21-,22+/m0/s1
InChIKeyRQKYBMMLMOXVMV-MLCDXTPOSA-N
MW361.53 g/mol
LogP4.32
Rot. Bonds2

About methyl (1R,4aS,4bS,6S,7S,8R,8aS,10aS)-7-(cyanomethyl)-8-hydroxy-1,4a,6,8a-tetramethyl-3,4,4b,5,6,7,8,9,10,10a-decahydro-2H-phenanthrene-1-carboxylate

methyl (1R,4aS,4bS,6S,7S,8R,8aS,10aS)-7-(cyanomethyl)-8-hydroxy-1,4a,6,8a-tetramethyl-3,4,4b,5,6,7,8,9,10,10a-decahydro-2H-phenanthrene-1-carboxylate (PubChem CID 163940322) has the molecular formula C22H35NO3 and a molecular weight of 361.53 g/mol. Its IUPAC name is methyl (1R,4aS,4bS,6S,7S,8R,8aS,10aS)-7-(cyanomethyl)-8-hydroxy-1,4a,6,8a-tetramethyl-3,4,4b,5,6,7,8,9,10,10a-decahydro-2H-phenanthrene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4aS,4bS,6S,7S,8R,8aS,10aS)-7-(cyanomethyl)-8-hydroxy-1,4a,6,8a-tetramethyl-3,4,4b,5,6,7,8,9,10,10a-decahydro-2H-phenanthrene-1-carboxylate
PubChem CID163940322
Molecular FormulaC22H35NO3
Molecular Weight361.53 g/mol
Exact Mass361.26
IUPAC Namemethyl (1R,4aS,4bS,6S,7S,8R,8aS,10aS)-7-(cyanomethyl)-8-hydroxy-1,4a,6,8a-tetramethyl-3,4,4b,5,6,7,8,9,10,10a-decahydro-2H-phenanthrene-1-carboxylate
SMILESCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3C[C@H](C)[C@H](CC#N)[C@@H](O)[C@@]3(C)CC[C@@H]21
InChIInChI=1S/C22H35NO3/c1-14-13-17-20(2)9-6-10-22(4,19(25)26-5)16(20)7-11-21(17,3)18(24)15(14)8-12-23/h14-18,24H,6-11,13H2,1-5H3/t14-,15-,16-,17-,18+,20+,21-,22+/m0/s1
InChIKeyRQKYBMMLMOXVMV-MLCDXTPOSA-N
XLogP4.32
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.53
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (1R,4aS,4bS,6S,7S,8R,8aS,10aS)-7-(cyanomethyl)-8-hydroxy-1,4a,6,8a-tetramethyl-3,4,4b,5,6,7,8,9,10,10a-decahydro-2H-phenanthrene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,4aS,4bS,6S,7S,8R,8aS,10aS)-7-(cyanomethyl)-8-hydroxy-1,4a,6,8a-tetramethyl-3,4,4b,5,6,7,8,9,10,10a-decahydro-2H-phenanthrene-1-carboxylate?
The IUPAC name of methyl (1R,4aS,4bS,6S,7S,8R,8aS,10aS)-7-(cyanomethyl)-8-hydroxy-1,4a,6,8a-tetramethyl-3,4,4b,5,6,7,8,9,10,10a-decahydro-2H-phenanthrene-1-carboxylate (CID 163940322) is methyl (1R,4aS,4bS,6S,7S,8R,8aS,10aS)-7-(cyanomethyl)-8-hydroxy-1,4a,6,8a-tetramethyl-3,4,4b,5,6,7,8,9,10,10a-decahydro-2H-phenanthrene-1-carboxylate.
What is the SMILES notation for methyl (1R,4aS,4bS,6S,7S,8R,8aS,10aS)-7-(cyanomethyl)-8-hydroxy-1,4a,6,8a-tetramethyl-3,4,4b,5,6,7,8,9,10,10a-decahydro-2H-phenanthrene-1-carboxylate?
The canonical SMILES for methyl (1R,4aS,4bS,6S,7S,8R,8aS,10aS)-7-(cyanomethyl)-8-hydroxy-1,4a,6,8a-tetramethyl-3,4,4b,5,6,7,8,9,10,10a-decahydro-2H-phenanthrene-1-carboxylate is COC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3C[C@H](C)[C@H](CC#N)[C@@H](O)[C@@]3(C)CC[C@@H]21.
What is the InChIKey of methyl (1R,4aS,4bS,6S,7S,8R,8aS,10aS)-7-(cyanomethyl)-8-hydroxy-1,4a,6,8a-tetramethyl-3,4,4b,5,6,7,8,9,10,10a-decahydro-2H-phenanthrene-1-carboxylate?
The InChIKey is RQKYBMMLMOXVMV-MLCDXTPOSA-N. The full InChI is InChI=1S/C22H35NO3/c1-14-13-17-20(2)9-6-10-22(4,19(25)26-5)16(20)7-11-21(17,3)18(24)15(14)8-12-23/h14-18,24H,6-11,13H2,1-5H3/t14-,15-,16-,17-,18+,20+,21-,22+/m0/s1.
What are the key properties of methyl (1R,4aS,4bS,6S,7S,8R,8aS,10aS)-7-(cyanomethyl)-8-hydroxy-1,4a,6,8a-tetramethyl-3,4,4b,5,6,7,8,9,10,10a-decahydro-2H-phenanthrene-1-carboxylate?
methyl (1R,4aS,4bS,6S,7S,8R,8aS,10aS)-7-(cyanomethyl)-8-hydroxy-1,4a,6,8a-tetramethyl-3,4,4b,5,6,7,8,9,10,10a-decahydro-2H-phenanthrene-1-carboxylate has a molecular weight of 361.53 g/mol, XLogP of 4.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4aS,4bS,6S,7S,8R,8aS,10aS)-7-(cyanomethyl)-8-hydroxy-1,4a,6,8a-tetramethyl-3,4,4b,5,6,7,8,9,10,10a-decahydro-2H-phenanthrene-1-carboxylate is sourced from PubChem (CID 163940322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).