methyl (2R,4aS,6aR,6aS,14aS,14bR)-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-10-[2-oxo-2-[[1-(1,3-thiazol-2-ylmethyl)triazol-4-yl]methylamino]ethoxy]-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate

C39H49N5O5S — CID 166635436

IUPACmethyl (2R,4aS,6aR,6aS,14aS,14bR)-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-10-[2-oxo-2-[[1-(1,3-thiazol-2-ylmethyl)triazol-4-yl]methylamino]ethoxy]-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate
SMILESCOC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(OCC(=O)NCc6cn(Cc7nccs7)nn6)=C5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1
InChIInChI=1S/C39H49N5O5S/c1-24-26-8-9-29-37(4,13-15-39(6)30-19-36(3,34(47)48-7)11-10-35(30,2)12-14-38(29,39)5)27(26)18-28(45)33(24)49-23-31(46)41-20-25-21-44(43-42-25)22-32-40-16-17-50-32/h8-9,16-18,21,30H,10-15,19-20,22-23H2,1-7H3,(H,41,46)/t30-,35-,36-,37+,38-,39+/m1/s1
InChIKeyWLZOZZHOZLJSCI-RCGAJBMESA-N
MW699.92 g/mol
LogP6.66
Rot. Bonds8

About methyl (2R,4aS,6aR,6aS,14aS,14bR)-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-10-[2-oxo-2-[[1-(1,3-thiazol-2-ylmethyl)triazol-4-yl]methylamino]ethoxy]-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate

methyl (2R,4aS,6aR,6aS,14aS,14bR)-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-10-[2-oxo-2-[[1-(1,3-thiazol-2-ylmethyl)triazol-4-yl]methylamino]ethoxy]-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate (PubChem CID 166635436) has the molecular formula C39H49N5O5S and a molecular weight of 699.92 g/mol. Its IUPAC name is methyl (2R,4aS,6aR,6aS,14aS,14bR)-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-10-[2-oxo-2-[[1-(1,3-thiazol-2-ylmethyl)triazol-4-yl]methylamino]ethoxy]-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4aS,6aR,6aS,14aS,14bR)-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-10-[2-oxo-2-[[1-(1,3-thiazol-2-ylmethyl)triazol-4-yl]methylamino]ethoxy]-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate
PubChem CID166635436
Molecular FormulaC39H49N5O5S
Molecular Weight699.92 g/mol
Exact Mass699.35
IUPAC Namemethyl (2R,4aS,6aR,6aS,14aS,14bR)-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-10-[2-oxo-2-[[1-(1,3-thiazol-2-ylmethyl)triazol-4-yl]methylamino]ethoxy]-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate
SMILESCOC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(OCC(=O)NCc6cn(Cc7nccs7)nn6)=C5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1
InChIInChI=1S/C39H49N5O5S/c1-24-26-8-9-29-37(4,13-15-39(6)30-19-36(3,34(47)48-7)11-10-35(30,2)12-14-38(29,39)5)27(26)18-28(45)33(24)49-23-31(46)41-20-25-21-44(43-42-25)22-32-40-16-17-50-32/h8-9,16-18,21,30H,10-15,19-20,22-23H2,1-7H3,(H,41,46)/t30-,35-,36-,37+,38-,39+/m1/s1
InChIKeyWLZOZZHOZLJSCI-RCGAJBMESA-N
XLogP6.66
TPSA125.30 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.92
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl (2R,4aS,6aR,6aS,14aS,14bR)-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-10-[2-oxo-2-[[1-(1,3-thiazol-2-ylmethyl)triazol-4-yl]methylamino]ethoxy]-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,4aS,6aR,6aS,14aS,14bR)-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-10-[2-oxo-2-[[1-(1,3-thiazol-2-ylmethyl)triazol-4-yl]methylamino]ethoxy]-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate?
The IUPAC name of methyl (2R,4aS,6aR,6aS,14aS,14bR)-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-10-[2-oxo-2-[[1-(1,3-thiazol-2-ylmethyl)triazol-4-yl]methylamino]ethoxy]-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate (CID 166635436) is methyl (2R,4aS,6aR,6aS,14aS,14bR)-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-10-[2-oxo-2-[[1-(1,3-thiazol-2-ylmethyl)triazol-4-yl]methylamino]ethoxy]-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate.
What is the SMILES notation for methyl (2R,4aS,6aR,6aS,14aS,14bR)-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-10-[2-oxo-2-[[1-(1,3-thiazol-2-ylmethyl)triazol-4-yl]methylamino]ethoxy]-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate?
The canonical SMILES for methyl (2R,4aS,6aR,6aS,14aS,14bR)-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-10-[2-oxo-2-[[1-(1,3-thiazol-2-ylmethyl)triazol-4-yl]methylamino]ethoxy]-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate is COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(OCC(=O)NCc6cn(Cc7nccs7)nn6)=C5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1.
What is the InChIKey of methyl (2R,4aS,6aR,6aS,14aS,14bR)-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-10-[2-oxo-2-[[1-(1,3-thiazol-2-ylmethyl)triazol-4-yl]methylamino]ethoxy]-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate?
The InChIKey is WLZOZZHOZLJSCI-RCGAJBMESA-N. The full InChI is InChI=1S/C39H49N5O5S/c1-24-26-8-9-29-37(4,13-15-39(6)30-19-36(3,34(47)48-7)11-10-35(30,2)12-14-38(29,39)5)27(26)18-28(45)33(24)49-23-31(46)41-20-25-21-44(43-42-25)22-32-40-16-17-50-32/h8-9,16-18,21,30H,10-15,19-20,22-23H2,1-7H3,(H,41,46)/t30-,35-,36-,37+,38-,39+/m1/s1.
What are the key properties of methyl (2R,4aS,6aR,6aS,14aS,14bR)-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-10-[2-oxo-2-[[1-(1,3-thiazol-2-ylmethyl)triazol-4-yl]methylamino]ethoxy]-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate?
methyl (2R,4aS,6aR,6aS,14aS,14bR)-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-10-[2-oxo-2-[[1-(1,3-thiazol-2-ylmethyl)triazol-4-yl]methylamino]ethoxy]-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate has a molecular weight of 699.92 g/mol, XLogP of 6.66, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4aS,6aR,6aS,14aS,14bR)-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-10-[2-oxo-2-[[1-(1,3-thiazol-2-ylmethyl)triazol-4-yl]methylamino]ethoxy]-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate is sourced from PubChem (CID 166635436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).