methyl (1S,4aS,10aR)-1,4a-dimethyl-6-[(1-phenyltriazol-4-yl)methoxy]-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate

C27H31N3O3 — CID 54763561

IUPACmethyl (1S,4aS,10aR)-1,4a-dimethyl-6-[(1-phenyltriazol-4-yl)methoxy]-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
SMILESCOC(=O)[C@@]1(C)CCC[C@]2(C)c3cc(OCc4cn(-c5ccccc5)nn4)ccc3CC[C@@H]12
InChIInChI=1S/C27H31N3O3/c1-26-14-7-15-27(2,25(31)32-3)24(26)13-11-19-10-12-22(16-23(19)26)33-18-20-17-30(29-28-20)21-8-5-4-6-9-21/h4-6,8-10,12,16-17,24H,7,11,13-15,18H2,1-3H3/t24-,26-,27+/m1/s1
InChIKeyHGEBQWAVOQIUMA-IEUSDUHPSA-N
MW445.56 g/mol
LogP5.03
Rot. Bonds5

About methyl (1S,4aS,10aR)-1,4a-dimethyl-6-[(1-phenyltriazol-4-yl)methoxy]-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate

methyl (1S,4aS,10aR)-1,4a-dimethyl-6-[(1-phenyltriazol-4-yl)methoxy]-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate (PubChem CID 54763561) has the molecular formula C27H31N3O3 and a molecular weight of 445.56 g/mol. Its IUPAC name is methyl (1S,4aS,10aR)-1,4a-dimethyl-6-[(1-phenyltriazol-4-yl)methoxy]-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4aS,10aR)-1,4a-dimethyl-6-[(1-phenyltriazol-4-yl)methoxy]-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
PubChem CID54763561
Molecular FormulaC27H31N3O3
Molecular Weight445.56 g/mol
Exact Mass445.24
IUPAC Namemethyl (1S,4aS,10aR)-1,4a-dimethyl-6-[(1-phenyltriazol-4-yl)methoxy]-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
SMILESCOC(=O)[C@@]1(C)CCC[C@]2(C)c3cc(OCc4cn(-c5ccccc5)nn4)ccc3CC[C@@H]12
InChIInChI=1S/C27H31N3O3/c1-26-14-7-15-27(2,25(31)32-3)24(26)13-11-19-10-12-22(16-23(19)26)33-18-20-17-30(29-28-20)21-8-5-4-6-9-21/h4-6,8-10,12,16-17,24H,7,11,13-15,18H2,1-3H3/t24-,26-,27+/m1/s1
InChIKeyHGEBQWAVOQIUMA-IEUSDUHPSA-N
XLogP5.03
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.56
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (1S,4aS,10aR)-1,4a-dimethyl-6-[(1-phenyltriazol-4-yl)methoxy]-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate with MolForge

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Related Compounds

methyl (1S,4aS,10aR)-6-[(1-benzyltriazol-4-yl)methoxy]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 54763562
methyl (1S,4aS,10aR)-6-butoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 164734944
methyl (1S,4aS)-1,4a-dimethyl-6-propan-2-yloxy-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 134183506
methyl 6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 611699
(2,3,4,5,6-pentafluorophenyl) (1S,4aS,10aR)-1,4a-dimethyl-6-phenylmethoxy-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 140948335
methyl (4aS)-6-anilino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 71666580
(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;methyl (1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 159358556
(1S,4aS,10aR)-6-(cyclohexylmethoxy)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
CID 44579126
ethane;(1S)-6-methoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
CID 142907152
methyl (1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;2,2,2-trifluoroacetic acid
CID 160513157
[(1S,4aS,10aR)-6-acetyloxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl] (1S,4aS)-6-acetyloxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 142068794
(1S,4aS,10aR)-N-[(1S,4aS,10aR)-6-(2-hydroxyethoxy)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide
CID 135379510

Frequently Asked Questions

What is the IUPAC name of methyl (1S,4aS,10aR)-1,4a-dimethyl-6-[(1-phenyltriazol-4-yl)methoxy]-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?
The IUPAC name of methyl (1S,4aS,10aR)-1,4a-dimethyl-6-[(1-phenyltriazol-4-yl)methoxy]-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate (CID 54763561) is methyl (1S,4aS,10aR)-1,4a-dimethyl-6-[(1-phenyltriazol-4-yl)methoxy]-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate.
What is the SMILES notation for methyl (1S,4aS,10aR)-1,4a-dimethyl-6-[(1-phenyltriazol-4-yl)methoxy]-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?
The canonical SMILES for methyl (1S,4aS,10aR)-1,4a-dimethyl-6-[(1-phenyltriazol-4-yl)methoxy]-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate is COC(=O)[C@@]1(C)CCC[C@]2(C)c3cc(OCc4cn(-c5ccccc5)nn4)ccc3CC[C@@H]12.
What is the InChIKey of methyl (1S,4aS,10aR)-1,4a-dimethyl-6-[(1-phenyltriazol-4-yl)methoxy]-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?
The InChIKey is HGEBQWAVOQIUMA-IEUSDUHPSA-N. The full InChI is InChI=1S/C27H31N3O3/c1-26-14-7-15-27(2,25(31)32-3)24(26)13-11-19-10-12-22(16-23(19)26)33-18-20-17-30(29-28-20)21-8-5-4-6-9-21/h4-6,8-10,12,16-17,24H,7,11,13-15,18H2,1-3H3/t24-,26-,27+/m1/s1.
What are the key properties of methyl (1S,4aS,10aR)-1,4a-dimethyl-6-[(1-phenyltriazol-4-yl)methoxy]-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?
methyl (1S,4aS,10aR)-1,4a-dimethyl-6-[(1-phenyltriazol-4-yl)methoxy]-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate has a molecular weight of 445.56 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4aS,10aR)-1,4a-dimethyl-6-[(1-phenyltriazol-4-yl)methoxy]-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate is sourced from PubChem (CID 54763561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).