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

C28H33N3O3 — CID 54763562

IUPACmethyl (1S,4aS,10aR)-6-[(1-benzyltriazol-4-yl)methoxy]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
SMILESCOC(=O)[C@@]1(C)CCC[C@]2(C)c3cc(OCc4cn(Cc5ccccc5)nn4)ccc3CC[C@@H]12
InChIInChI=1S/C28H33N3O3/c1-27-14-7-15-28(2,26(32)33-3)25(27)13-11-21-10-12-23(16-24(21)27)34-19-22-18-31(30-29-22)17-20-8-5-4-6-9-20/h4-6,8-10,12,16,18,25H,7,11,13-15,17,19H2,1-3H3/t25-,27-,28+/m1/s1
InChIKeyFLOBOMUGIFHGIZ-KZQOYIJHSA-N
MW459.59 g/mol
LogP5.09
Rot. Bonds6

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

methyl (1S,4aS,10aR)-6-[(1-benzyltriazol-4-yl)methoxy]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate (PubChem CID 54763562) has the molecular formula C28H33N3O3 and a molecular weight of 459.59 g/mol. Its IUPAC name is methyl (1S,4aS,10aR)-6-[(1-benzyltriazol-4-yl)methoxy]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4aS,10aR)-6-[(1-benzyltriazol-4-yl)methoxy]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
PubChem CID54763562
Molecular FormulaC28H33N3O3
Molecular Weight459.59 g/mol
Exact Mass459.25
IUPAC Namemethyl (1S,4aS,10aR)-6-[(1-benzyltriazol-4-yl)methoxy]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
SMILESCOC(=O)[C@@]1(C)CCC[C@]2(C)c3cc(OCc4cn(Cc5ccccc5)nn4)ccc3CC[C@@H]12
InChIInChI=1S/C28H33N3O3/c1-27-14-7-15-28(2,26(32)33-3)25(27)13-11-21-10-12-23(16-24(21)27)34-19-22-18-31(30-29-22)17-20-8-5-4-6-9-20/h4-6,8-10,12,16,18,25H,7,11,13-15,17,19H2,1-3H3/t25-,27-,28+/m1/s1
InChIKeyFLOBOMUGIFHGIZ-KZQOYIJHSA-N
XLogP5.09
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.59
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,4aS,10aR)-6-[(1-benzyltriazol-4-yl)methoxy]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?
The IUPAC name of methyl (1S,4aS,10aR)-6-[(1-benzyltriazol-4-yl)methoxy]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate (CID 54763562) is methyl (1S,4aS,10aR)-6-[(1-benzyltriazol-4-yl)methoxy]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate.
What is the SMILES notation for methyl (1S,4aS,10aR)-6-[(1-benzyltriazol-4-yl)methoxy]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?
The canonical SMILES for methyl (1S,4aS,10aR)-6-[(1-benzyltriazol-4-yl)methoxy]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate is COC(=O)[C@@]1(C)CCC[C@]2(C)c3cc(OCc4cn(Cc5ccccc5)nn4)ccc3CC[C@@H]12.
What is the InChIKey of methyl (1S,4aS,10aR)-6-[(1-benzyltriazol-4-yl)methoxy]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?
The InChIKey is FLOBOMUGIFHGIZ-KZQOYIJHSA-N. The full InChI is InChI=1S/C28H33N3O3/c1-27-14-7-15-28(2,26(32)33-3)25(27)13-11-21-10-12-23(16-24(21)27)34-19-22-18-31(30-29-22)17-20-8-5-4-6-9-20/h4-6,8-10,12,16,18,25H,7,11,13-15,17,19H2,1-3H3/t25-,27-,28+/m1/s1.
What are the key properties of methyl (1S,4aS,10aR)-6-[(1-benzyltriazol-4-yl)methoxy]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?
methyl (1S,4aS,10aR)-6-[(1-benzyltriazol-4-yl)methoxy]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate has a molecular weight of 459.59 g/mol, XLogP of 5.09, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4aS,10aR)-6-[(1-benzyltriazol-4-yl)methoxy]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate is sourced from PubChem (CID 54763562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).